Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D6H | 1A1G |
hartrees | |
---|---|
Energy at 0K | -921.102510 |
Energy at 298.15K | -921.114927 |
HF Energy | -921.102510 |
Nuclear repulsion energy | 1841.827193 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 3199 | 3074 | 0.00 | |||
2 | A1g | 1662 | 1597 | 0.00 | |||
3 | A1g | 1409 | 1354 | 0.00 | |||
4 | A1g | 1250 | 1202 | 0.00 | |||
5 | A1g | 1057 | 1016 | 0.00 | |||
6 | A1g | 493 | 474 | 0.00 | |||
7 | A1u | 974 | 936 | 0.00 | |||
8 | A1u | 540 | 519 | 0.00 | |||
9 | A2g | 3178 | 3054 | 0.00 | |||
10 | A2g | 1594 | 1532 | 0.00 | |||
11 | A2g | 1258 | 1209 | 0.00 | |||
12 | A2g | 947 | 910 | 0.00 | |||
13 | A2g | 640 | 615 | 0.00 | |||
14 | A2u | 885 | 850 | 149.72 | |||
15 | A2u | 567 | 545 | 39.35 | |||
16 | A2u | 127 | 122 | 6.34 | |||
17 | B1g | 783 | 753 | 0.00 | |||
18 | B1g | 167 | 161 | 0.00 | |||
19 | B1u | 3180 | 3056 | 0.00 | |||
20 | B1u | 1615 | 1552 | 0.00 | |||
21 | B1u | 1446 | 1390 | 0.00 | |||
22 | B1u | 1192 | 1145 | 0.00 | |||
23 | B1u | 684 | 658 | 0.00 | |||
24 | B1u | 567 | 545 | 0.00 | |||
25 | B2g | 995 | 956 | 0.00 | |||
26 | B2g | 916 | 881 | 0.00 | |||
27 | B2g | 671 | 645 | 0.00 | |||
28 | B2g | 228 | 219 | 0.00 | |||
29 | B2u | 3196 | 3071 | 0.00 | |||
30 | B2u | 1548 | 1488 | 0.00 | |||
31 | B2u | 1398 | 1343 | 0.00 | |||
32 | B2u | 1235 | 1187 | 0.00 | |||
33 | B2u | 1159 | 1114 | 0.00 | |||
34 | B2u | 480 | 461 | 0.00 | |||
35 | E1g | 980 | 942 | 0.00 | |||
35 | E1g | 980 | 942 | 0.00 | |||
36 | E1g | 867 | 833 | 0.00 | |||
36 | E1g | 867 | 833 | 0.00 | |||
37 | E1g | 685 | 658 | 0.00 | |||
37 | E1g | 685 | 658 | 0.00 | |||
38 | E1g | 462 | 444 | 0.00 | |||
38 | E1g | 462 | 444 | 0.00 | |||
39 | E1g | 300 | 288 | 0.00 | |||
39 | E1g | 300 | 288 | 0.00 | |||
40 | E1u | 3198 | 3073 | 76.35 | |||
40 | E1u | 3198 | 3073 | 76.34 | |||
41 | E1u | 3179 | 3055 | 4.87 | |||
41 | E1u | 3179 | 3055 | 4.86 | |||
42 | E1u | 1680 | 1614 | 9.75 | |||
42 | E1u | 1680 | 1614 | 9.75 | |||
43 | E1u | 1551 | 1490 | 3.44 | |||
43 | E1u | 1551 | 1490 | 3.44 | |||
44 | E1u | 1459 | 1402 | 0.39 | |||
44 | E1u | 1459 | 1402 | 0.39 | |||
45 | E1u | 1350 | 1297 | 23.42 | |||
45 | E1u | 1350 | 1297 | 23.42 | |||
46 | E1u | 1244 | 1195 | 0.49 | |||
46 | E1u | 1244 | 1195 | 0.49 | |||
47 | E1u | 1158 | 1113 | 10.60 | |||
47 | E1u | 1158 | 1113 | 10.60 | |||
48 | E1u | 835 | 802 | 0.00 | |||
48 | E1u | 835 | 802 | 0.00 | |||
49 | E1u | 785 | 755 | 6.77 | |||
49 | E1u | 785 | 755 | 6.77 | |||
50 | E1u | 385 | 370 | 3.65 | |||
50 | E1u | 385 | 370 | 3.65 | |||
51 | E2g | 3197 | 3072 | 0.00 | |||
51 | E2g | 3197 | 3072 | 0.00 | |||
52 | E2g | 3180 | 3056 | 0.00 | |||
52 | E2g | 3180 | 3056 | 0.00 | |||
53 | E2g | 1684 | 1618 | 0.00 | |||
53 | E2g | 1684 | 1618 | 0.00 | |||
54 | E2g | 1501 | 1442 | 0.00 | |||
54 | E2g | 1501 | 1442 | 0.00 | |||
55 | E2g | 1489 | 1431 | 0.00 | |||
55 | E2g | 1489 | 1431 | 0.00 | |||
56 | E2g | 1441 | 1385 | 0.00 | |||
56 | E2g | 1441 | 1385 | 0.00 | |||
57 | E2g | 1263 | 1214 | 0.00 | |||
57 | E2g | 1263 | 1214 | 0.00 | |||
58 | E2g | 1179 | 1133 | 0.00 | |||
58 | E2g | 1179 | 1133 | 0.00 | |||
59 | E2g | 1019 | 980 | 0.00 | |||
59 | E2g | 1019 | 980 | 0.00 | |||
60 | E2g | 694 | 667 | 0.00 | |||
60 | E2g | 694 | 667 | 0.00 | |||
61 | E2g | 494 | 474 | 0.00 | |||
61 | E2g | 494 | 474 | 0.00 | |||
62 | E2g | 371 | 357 | 0.00 | |||
62 | E2g | 371 | 357 | 0.00 | |||
63 | E2u | 989 | 950 | 0.00 | |||
63 | E2u | 989 | 950 | 0.00 | |||
64 | E2u | 841 | 808 | 0.00 | |||
64 | E2u | 841 | 808 | 0.00 | |||
65 | E2u | 793 | 762 | 0.00 | |||
65 | E2u | 793 | 762 | 0.00 | |||
66 | E2u | 562 | 540 | 0.00 | |||
66 | E2u | 562 | 540 | 0.00 | |||
67 | E2u | 305 | 293 | 0.00 | |||
67 | E2u | 305 | 293 | 0.00 | |||
68 | E2u | 89 | 86 | 0.00 | |||
68 | E2u | 89 | 86 | 0.00 |
A | B | C |
---|---|---|
0.01127 | 0.01127 | 0.00563 |
Point Group is D6h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.418 | 0.000 |
C2 | 1.228 | 0.709 | 0.000 |
C3 | 1.228 | -0.709 | 0.000 |
C4 | 0.000 | -1.418 | 0.000 |
C5 | -1.228 | -0.709 | 0.000 |
C6 | -1.228 | 0.709 | 0.000 |
C7 | 0.000 | 2.829 | 0.000 |
C8 | 2.450 | 1.415 | 0.000 |
C9 | 2.450 | -1.415 | 0.000 |
C10 | 0.000 | -2.829 | 0.000 |
C11 | -2.450 | -1.415 | 0.000 |
C12 | -2.450 | 1.415 | 0.000 |
C13 | 1.240 | 3.512 | 0.000 |
C14 | 2.421 | 2.830 | 0.000 |
C15 | 3.661 | 0.682 | 0.000 |
C16 | 3.661 | -0.682 | 0.000 |
C17 | 2.421 | -2.830 | 0.000 |
C18 | 1.240 | -3.512 | 0.000 |
C19 | -1.240 | -3.512 | 0.000 |
C20 | -2.421 | -2.830 | 0.000 |
C21 | -3.661 | -0.682 | 0.000 |
C22 | -3.661 | 0.682 | 0.000 |
C23 | -2.421 | 2.830 | 0.000 |
C24 | -1.240 | 3.512 | 0.000 |
H25 | 1.236 | 4.596 | 0.000 |
H26 | 3.362 | 3.369 | 0.000 |
H27 | 4.599 | 1.227 | 0.000 |
H28 | 4.599 | -1.227 | 0.000 |
H29 | 3.362 | -3.369 | 0.000 |
H30 | 1.236 | -4.596 | 0.000 |
H31 | -1.236 | -4.596 | 0.000 |
H32 | -3.362 | -3.369 | 0.000 |
H33 | -4.599 | -1.227 | 0.000 |
H34 | -4.599 | 1.227 | 0.000 |
H35 | -3.362 | 3.369 | 0.000 |
H36 | -1.236 | 4.596 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | C13 | C14 | C15 | C16 | C17 | C18 | C19 | C20 | C21 | C22 | C23 | C24 | H25 | H26 | H27 | H28 | H29 | H30 | H31 | H32 | H33 | H34 | H35 | H36 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4183 | 2.4566 | 2.8367 | 2.4566 | 1.4183 | 1.4108 | 2.4501 | 3.7454 | 4.2475 | 3.7454 | 2.4501 | 2.4332 | 2.8026 | 3.7347 | 4.2209 | 4.8898 | 5.0837 | 5.0837 | 4.8898 | 4.2209 | 3.7347 | 2.8026 | 2.4332 | 3.4098 | 3.8869 | 4.6025 | 5.3053 | 5.8498 | 6.1402 | 6.1402 | 5.8498 | 5.3053 | 4.6025 | 3.8869 | 3.4098 | C2 | 1.4183 | 1.4183 | 2.4566 | 2.8367 | 2.4566 | 2.4501 | 1.4108 | 2.4501 | 3.7454 | 4.2475 | 3.7455 | 2.8026 | 2.4332 | 2.4332 | 2.8026 | 3.7347 | 4.2209 | 4.8898 | 5.0837 | 5.0837 | 4.8898 | 4.2209 | 3.7347 | 3.8869 | 3.4098 | 3.4098 | 3.8869 | 4.6025 | 5.3053 | 5.8498 | 6.1402 | 6.1402 | 5.8498 | 5.3053 | 4.6025 | C3 | 2.4566 | 1.4183 | 1.4183 | 2.4566 | 2.8367 | 3.7454 | 2.4501 | 1.4108 | 2.4501 | 3.7455 | 4.2475 | 4.2209 | 3.7347 | 2.8026 | 2.4332 | 2.4332 | 2.8026 | 3.7347 | 4.2209 | 4.8898 | 5.0837 | 5.0837 | 4.8898 | 5.3053 | 4.6025 | 3.8869 | 3.4098 | 3.4098 | 3.8869 | 4.6025 | 5.3053 | 5.8498 | 6.1402 | 6.1402 | 5.8498 | C4 | 2.8367 | 2.4566 | 1.4183 | 1.4183 | 2.4566 | 4.2475 | 3.7454 | 2.4501 | 1.4108 | 2.4501 | 3.7454 | 5.0837 | 4.8898 | 4.2209 | 3.7347 | 2.8026 | 2.4332 | 2.4332 | 2.8026 | 3.7347 | 4.2209 | 4.8898 | 5.0837 | 6.1402 | 5.8498 | 5.3053 | 4.6025 | 3.8869 | 3.4098 | 3.4098 | 3.8869 | 4.6025 | 5.3053 | 5.8498 | 6.1402 | C5 | 2.4566 | 2.8367 | 2.4566 | 1.4183 | 1.4183 | 3.7454 | 4.2475 | 3.7455 | 2.4501 | 1.4108 | 2.4501 | 4.8898 | 5.0837 | 5.0837 | 4.8898 | 4.2209 | 3.7347 | 2.8026 | 2.4332 | 2.4332 | 2.8026 | 3.7347 | 4.2209 | 5.8498 | 6.1402 | 6.1402 | 5.8498 | 5.3053 | 4.6025 | 3.8869 | 3.4098 | 3.4098 | 3.8869 | 4.6025 | 5.3053 | C6 | 1.4183 | 2.4566 | 2.8367 | 2.4566 | 1.4183 | 2.4501 | 3.7455 | 4.2475 | 3.7454 | 2.4501 | 1.4108 | 3.7347 | 4.2209 | 4.8898 | 5.0837 | 5.0837 | 4.8898 | 4.2209 | 3.7347 | 2.8026 | 2.4332 | 2.4332 | 2.8026 | 4.6025 | 5.3053 | 5.8498 | 6.1402 | 6.1402 | 5.8498 | 5.3053 | 4.6025 | 3.8869 | 3.4098 | 3.4098 | 3.8869 | C7 | 1.4108 | 2.4501 | 3.7454 | 4.2475 | 3.7454 | 2.4501 | 2.8291 | 4.9002 | 5.6583 | 4.9002 | 2.8291 | 1.4157 | 2.4211 | 4.2447 | 5.0727 | 6.1553 | 6.4610 | 6.4610 | 6.1553 | 5.0727 | 4.2447 | 2.4211 | 1.4157 | 2.1566 | 3.4052 | 4.8695 | 6.1320 | 7.0511 | 7.5275 | 7.5275 | 7.0511 | 6.1320 | 4.8695 | 3.4052 | 2.1566 | C8 | 2.4501 | 1.4108 | 2.4501 | 3.7454 | 4.2475 | 3.7455 | 2.8291 | 2.8291 | 4.9002 | 5.6583 | 4.9002 | 2.4211 | 1.4157 | 1.4157 | 2.4211 | 4.2447 | 5.0727 | 6.1553 | 6.4610 | 6.4610 | 6.1553 | 5.0727 | 4.2447 | 3.4052 | 2.1566 | 2.1566 | 3.4052 | 4.8695 | 6.1320 | 7.0511 | 7.5275 | 7.5275 | 7.0511 | 6.1320 | 4.8695 | C9 | 3.7454 | 2.4501 | 1.4108 | 2.4501 | 3.7455 | 4.2475 | 4.9002 | 2.8291 | 2.8291 | 4.9002 | 5.6583 | 5.0727 | 4.2447 | 2.4211 | 1.4157 | 1.4157 | 2.4211 | 4.2447 | 5.0727 | 6.1553 | 6.4610 | 6.4610 | 6.1553 | 6.1320 | 4.8695 | 3.4052 | 2.1566 | 2.1566 | 3.4052 | 4.8695 | 6.1320 | 7.0511 | 7.5275 | 7.5275 | 7.0511 | C10 | 4.2475 | 3.7454 | 2.4501 | 1.4108 | 2.4501 | 3.7454 | 5.6583 | 4.9002 | 2.8291 | 2.8291 | 4.9002 | 6.4610 | 6.1553 | 5.0727 | 4.2447 | 2.4211 | 1.4157 | 1.4157 | 2.4211 | 4.2447 | 5.0727 | 6.1553 | 6.4610 | 7.5275 | 7.0511 | 6.1320 | 4.8695 | 3.4052 | 2.1566 | 2.1566 | 3.4052 | 4.8695 | 6.1320 | 7.0511 | 7.5275 | C11 | 3.7454 | 4.2475 | 3.7455 | 2.4501 | 1.4108 | 2.4501 | 4.9002 | 5.6583 | 4.9002 | 2.8291 | 2.8291 | 6.1553 | 6.4610 | 6.4610 | 6.1553 | 5.0727 | 4.2447 | 2.4211 | 1.4157 | 1.4157 | 2.4211 | 4.2447 | 5.0727 | 7.0511 | 7.5275 | 7.5275 | 7.0511 | 6.1320 | 4.8695 | 3.4052 | 2.1566 | 2.1566 | 3.4052 | 4.8695 | 6.1320 | C12 | 2.4501 | 3.7455 | 4.2475 | 3.7454 | 2.4501 | 1.4108 | 2.8291 | 4.9002 | 5.6583 | 4.9002 | 2.8291 | 4.2447 | 5.0727 | 6.1553 | 6.4610 | 6.4610 | 6.1553 | 5.0727 | 4.2447 | 2.4211 | 1.4157 | 1.4157 | 2.4211 | 4.8695 | 6.1320 | 7.0511 | 7.5275 | 7.5275 | 7.0511 | 6.1320 | 4.8695 | 3.4052 | 2.1566 | 2.1566 | 3.4052 | C13 | 2.4332 | 2.8026 | 4.2209 | 5.0837 | 4.8898 | 3.7347 | 1.4157 | 2.4211 | 5.0727 | 6.4610 | 6.1553 | 4.2447 | 1.3635 | 3.7243 | 4.8422 | 6.4507 | 7.0235 | 7.4486 | 7.3228 | 6.4507 | 5.6600 | 3.7243 | 2.4806 | 1.0844 | 2.1267 | 4.0616 | 5.8083 | 7.2003 | 8.1078 | 8.4777 | 8.2779 | 7.5200 | 6.2698 | 4.6046 | 2.7036 | C14 | 2.8026 | 2.4332 | 3.7347 | 4.8898 | 5.0837 | 4.2209 | 2.4211 | 1.4157 | 4.2447 | 6.1553 | 6.4610 | 5.0727 | 1.3635 | 2.4806 | 3.7243 | 5.6600 | 6.4507 | 7.3228 | 7.4486 | 7.0235 | 6.4507 | 4.8422 | 3.7243 | 2.1267 | 1.0844 | 2.7036 | 4.6046 | 6.2698 | 7.5200 | 8.2779 | 8.4777 | 8.1078 | 7.2003 | 5.8083 | 4.0616 | C15 | 3.7347 | 2.4332 | 2.8026 | 4.2209 | 5.0837 | 4.8898 | 4.2447 | 1.4157 | 2.4211 | 5.0727 | 6.4610 | 6.1553 | 3.7243 | 2.4806 | 1.3635 | 3.7243 | 4.8422 | 6.4507 | 7.0235 | 7.4486 | 7.3228 | 6.4507 | 5.6600 | 4.6046 | 2.7036 | 1.0844 | 2.1267 | 4.0616 | 5.8083 | 7.2003 | 8.1078 | 8.4777 | 8.2779 | 7.5200 | 6.2698 | C16 | 4.2209 | 2.8026 | 2.4332 | 3.7347 | 4.8898 | 5.0837 | 5.0727 | 2.4211 | 1.4157 | 4.2447 | 6.1553 | 6.4610 | 4.8422 | 3.7243 | 1.3635 | 2.4806 | 3.7243 | 5.6600 | 6.4507 | 7.3228 | 7.4486 | 7.0235 | 6.4507 | 5.8083 | 4.0616 | 2.1267 | 1.0844 | 2.7036 | 4.6046 | 6.2698 | 7.5200 | 8.2779 | 8.4777 | 8.1078 | 7.2003 | C17 | 4.8898 | 3.7347 | 2.4332 | 2.8026 | 4.2209 | 5.0837 | 6.1553 | 4.2447 | 1.4157 | 2.4211 | 5.0727 | 6.4610 | 6.4507 | 5.6600 | 3.7243 | 2.4806 | 1.3635 | 3.7243 | 4.8422 | 6.4507 | 7.0235 | 7.4486 | 7.3228 | 7.5200 | 6.2698 | 4.6046 | 2.7036 | 1.0844 | 2.1267 | 4.0616 | 5.8083 | 7.2003 | 8.1078 | 8.4777 | 8.2779 | C18 | 5.0837 | 4.2209 | 2.8026 | 2.4332 | 3.7347 | 4.8898 | 6.4610 | 5.0727 | 2.4211 | 1.4157 | 4.2447 | 6.1553 | 7.0235 | 6.4507 | 4.8422 | 3.7243 | 1.3635 | 2.4806 | 3.7243 | 5.6600 | 6.4507 | 7.3228 | 7.4486 | 8.1078 | 7.2003 | 5.8083 | 4.0616 | 2.1267 | 1.0844 | 2.7036 | 4.6046 | 6.2698 | 7.5200 | 8.2779 | 8.4777 | C19 | 5.0837 | 4.8898 | 3.7347 | 2.4332 | 2.8026 | 4.2209 | 6.4610 | 6.1553 | 4.2447 | 1.4157 | 2.4211 | 5.0727 | 7.4486 | 7.3228 | 6.4507 | 5.6600 | 3.7243 | 2.4806 | 1.3635 | 3.7243 | 4.8422 | 6.4507 | 7.0235 | 8.4777 | 8.2779 | 7.5200 | 6.2698 | 4.6046 | 2.7036 | 1.0844 | 2.1267 | 4.0616 | 5.8083 | 7.2003 | 8.1078 | C20 | 4.8898 | 5.0837 | 4.2209 | 2.8026 | 2.4332 | 3.7347 | 6.1553 | 6.4610 | 5.0727 | 2.4211 | 1.4157 | 4.2447 | 7.3228 | 7.4486 | 7.0235 | 6.4507 | 4.8422 | 3.7243 | 1.3635 | 2.4806 | 3.7243 | 5.6600 | 6.4507 | 8.2779 | 8.4777 | 8.1078 | 7.2003 | 5.8083 | 4.0616 | 2.1267 | 1.0844 | 2.7036 | 4.6046 | 6.2698 | 7.5200 | C21 | 4.2209 | 5.0837 | 4.8898 | 3.7347 | 2.4332 | 2.8026 | 5.0727 | 6.4610 | 6.1553 | 4.2447 | 1.4157 | 2.4211 | 6.4507 | 7.0235 | 7.4486 | 7.3228 | 6.4507 | 5.6600 | 3.7243 | 2.4806 | 1.3635 | 3.7243 | 4.8422 | 7.2003 | 8.1078 | 8.4777 | 8.2779 | 7.5200 | 6.2698 | 4.6046 | 2.7036 | 1.0844 | 2.1267 | 4.0616 | 5.8083 | C22 | 3.7347 | 4.8898 | 5.0837 | 4.2209 | 2.8026 | 2.4332 | 4.2447 | 6.1553 | 6.4610 | 5.0727 | 2.4211 | 1.4157 | 5.6600 | 6.4507 | 7.3228 | 7.4486 | 7.0235 | 6.4507 | 4.8422 | 3.7243 | 1.3635 | 2.4806 | 3.7243 | 6.2698 | 7.5200 | 8.2779 | 8.4777 | 8.1078 | 7.2003 | 5.8083 | 4.0616 | 2.1267 | 1.0844 | 2.7036 | 4.6046 | C23 | 2.8026 | 4.2209 | 5.0837 | 4.8898 | 3.7347 | 2.4332 | 2.4211 | 5.0727 | 6.4610 | 6.1553 | 4.2447 | 1.4157 | 3.7243 | 4.8422 | 6.4507 | 7.0235 | 7.4486 | 7.3228 | 6.4507 | 5.6600 | 3.7243 | 2.4806 | 1.3635 | 4.0616 | 5.8083 | 7.2003 | 8.1078 | 8.4777 | 8.2779 | 7.5200 | 6.2698 | 4.6046 | 2.7036 | 1.0844 | 2.1267 | C24 | 2.4332 | 3.7347 | 4.8898 | 5.0837 | 4.2209 | 2.8026 | 1.4157 | 4.2447 | 6.1553 | 6.4610 | 5.0727 | 2.4211 | 2.4806 | 3.7243 | 5.6600 | 6.4507 | 7.3228 | 7.4486 | 7.0235 | 6.4507 | 4.8422 | 3.7243 | 1.3635 | 2.7036 | 4.6046 | 6.2698 | 7.5200 | 8.2779 | 8.4777 | 8.1078 | 7.2003 | 5.8083 | 4.0616 | 2.1267 | 1.0844 | H25 | 3.4098 | 3.8869 | 5.3053 | 6.1402 | 5.8498 | 4.6025 | 2.1566 | 3.4052 | 6.1320 | 7.5275 | 7.0511 | 4.8695 | 1.0844 | 2.1267 | 4.6046 | 5.8083 | 7.5200 | 8.1078 | 8.4777 | 8.2779 | 7.2003 | 6.2698 | 4.0616 | 2.7036 | 2.4546 | 4.7595 | 6.7243 | 8.2437 | 9.1922 | 9.5190 | 9.1970 | 8.2437 | 6.7376 | 4.7595 | 2.4728 | H26 | 3.8869 | 3.4098 | 4.6025 | 5.8498 | 6.1402 | 5.3053 | 3.4052 | 2.1566 | 4.8695 | 7.0511 | 7.5275 | 6.1320 | 2.1267 | 1.0844 | 2.7036 | 4.0616 | 6.2698 | 7.2003 | 8.2779 | 8.4777 | 8.1078 | 7.5200 | 5.8083 | 4.6046 | 2.4546 | 2.4728 | 4.7595 | 6.7376 | 8.2437 | 9.1970 | 9.5190 | 9.1922 | 8.2437 | 6.7243 | 4.7595 | H27 | 4.6025 | 3.4098 | 3.8869 | 5.3053 | 6.1402 | 5.8498 | 4.8695 | 2.1566 | 3.4052 | 6.1320 | 7.5275 | 7.0511 | 4.0616 | 2.7036 | 1.0844 | 2.1267 | 4.6046 | 5.8083 | 7.5200 | 8.1078 | 8.4777 | 8.2779 | 7.2003 | 6.2698 | 4.7595 | 2.4728 | 2.4546 | 4.7595 | 6.7243 | 8.2437 | 9.1922 | 9.5190 | 9.1970 | 8.2437 | 6.7376 | H28 | 5.3053 | 3.8869 | 3.4098 | 4.6025 | 5.8498 | 6.1402 | 6.1320 | 3.4052 | 2.1566 | 4.8695 | 7.0511 | 7.5275 | 5.8083 | 4.6046 | 2.1267 | 1.0844 | 2.7036 | 4.0616 | 6.2698 | 7.2003 | 8.2779 | 8.4777 | 8.1078 | 7.5200 | 6.7243 | 4.7595 | 2.4546 | 2.4728 | 4.7595 | 6.7376 | 8.2437 | 9.1970 | 9.5190 | 9.1922 | 8.2437 | H29 | 5.8498 | 4.6025 | 3.4098 | 3.8869 | 5.3053 | 6.1402 | 7.0511 | 4.8695 | 2.1566 | 3.4052 | 6.1320 | 7.5275 | 7.2003 | 6.2698 | 4.0616 | 2.7036 | 1.0844 | 2.1267 | 4.6046 | 5.8083 | 7.5200 | 8.1078 | 8.4777 | 8.2779 | 8.2437 | 6.7376 | 4.7595 | 2.4728 | 2.4546 | 4.7595 | 6.7243 | 8.2437 | 9.1922 | 9.5190 | 9.1970 | H30 | 6.1402 | 5.3053 | 3.8869 | 3.4098 | 4.6025 | 5.8498 | 7.5275 | 6.1320 | 3.4052 | 2.1566 | 4.8695 | 7.0511 | 8.1078 | 7.5200 | 5.8083 | 4.6046 | 2.1267 | 1.0844 | 2.7036 | 4.0616 | 6.2698 | 7.2003 | 8.2779 | 8.4777 | 9.1922 | 8.2437 | 6.7243 | 4.7595 | 2.4546 | 2.4728 | 4.7595 | 6.7376 | 8.2437 | 9.1970 | 9.5190 | H31 | 6.1402 | 5.8498 | 4.6025 | 3.4098 | 3.8869 | 5.3053 | 7.5275 | 7.0511 | 4.8695 | 2.1566 | 3.4052 | 6.1320 | 8.4777 | 8.2779 | 7.2003 | 6.2698 | 4.0616 | 2.7036 | 1.0844 | 2.1267 | 4.6046 | 5.8083 | 7.5200 | 8.1078 | 9.5190 | 9.1970 | 8.2437 | 6.7376 | 4.7595 | 2.4728 | 2.4546 | 4.7595 | 6.7243 | 8.2437 | 9.1922 | H32 | 5.8498 | 6.1402 | 5.3053 | 3.8869 | 3.4098 | 4.6025 | 7.0511 | 7.5275 | 6.1320 | 3.4052 | 2.1566 | 4.8695 | 8.2779 | 8.4777 | 8.1078 | 7.5200 | 5.8083 | 4.6046 | 2.1267 | 1.0844 | 2.7036 | 4.0616 | 6.2698 | 7.2003 | 9.1970 | 9.5190 | 9.1922 | 8.2437 | 6.7243 | 4.7595 | 2.4546 | 2.4728 | 4.7595 | 6.7376 | 8.2437 | H33 | 5.3053 | 6.1402 | 5.8498 | 4.6025 | 3.4098 | 3.8869 | 6.1320 | 7.5275 | 7.0511 | 4.8695 | 2.1566 | 3.4052 | 7.5200 | 8.1078 | 8.4777 | 8.2779 | 7.2003 | 6.2698 | 4.0616 | 2.7036 | 1.0844 | 2.1267 | 4.6046 | 5.8083 | 8.2437 | 9.1922 | 9.5190 | 9.1970 | 8.2437 | 6.7376 | 4.7595 | 2.4728 | 2.4546 | 4.7595 | 6.7243 | H34 | 4.6025 | 5.8498 | 6.1402 | 5.3053 | 3.8869 | 3.4098 | 4.8695 | 7.0511 | 7.5275 | 6.1320 | 3.4052 | 2.1566 | 6.2698 | 7.2003 | 8.2779 | 8.4777 | 8.1078 | 7.5200 | 5.8083 | 4.6046 | 2.1267 | 1.0844 | 2.7036 | 4.0616 | 6.7376 | 8.2437 | 9.1970 | 9.5190 | 9.1922 | 8.2437 | 6.7243 | 4.7595 | 2.4546 | 2.4728 | 4.7595 | H35 | 3.8869 | 5.3053 | 6.1402 | 5.8498 | 4.6025 | 3.4098 | 3.4052 | 6.1320 | 7.5275 | 7.0511 | 4.8695 | 2.1566 | 4.6046 | 5.8083 | 7.5200 | 8.1078 | 8.4777 | 8.2779 | 7.2003 | 6.2698 | 4.0616 | 2.7036 | 1.0844 | 2.1267 | 4.7595 | 6.7243 | 8.2437 | 9.1922 | 9.5190 | 9.1970 | 8.2437 | 6.7376 | 4.7595 | 2.4728 | 2.4546 | H36 | 3.4098 | 4.6025 | 5.8498 | 6.1402 | 5.3053 | 3.8869 | 2.1566 | 4.8695 | 7.0511 | 7.5275 | 6.1320 | 3.4052 | 2.7036 | 4.0616 | 6.2698 | 7.2003 | 8.2779 | 8.4777 | 8.1078 | 7.5200 | 5.8083 | 4.6046 | 2.1267 | 1.0844 | 2.4728 | 4.7595 | 6.7376 | 8.2437 | 9.1970 | 9.5190 | 9.1922 | 8.2437 | 6.7243 | 4.7595 | 2.4546 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.000 | C1 | C2 | C8 | 120.000 | |
C1 | C6 | C5 | 120.000 | C1 | C6 | C12 | 120.000 | |
C1 | C7 | C13 | 118.826 | C1 | C7 | C24 | 118.826 | |
C2 | C1 | C6 | 120.000 | C2 | C1 | C7 | 120.000 | |
C2 | C3 | C4 | 120.000 | C2 | C3 | C9 | 120.000 | |
C2 | C8 | C14 | 118.826 | C2 | C8 | C15 | 118.826 | |
C3 | C2 | C8 | 120.000 | C3 | C4 | C5 | 120.000 | |
C3 | C4 | C10 | 120.000 | C3 | C9 | C16 | 118.826 | |
C3 | C9 | C17 | 118.826 | C4 | C3 | C9 | 120.000 | |
C4 | C5 | C6 | 120.000 | C4 | C5 | C11 | 120.000 | |
C4 | C10 | C18 | 118.826 | C4 | C10 | C19 | 118.826 | |
C5 | C4 | C10 | 120.000 | C5 | C6 | C12 | 120.000 | |
C5 | C11 | C20 | 118.826 | C5 | C11 | C21 | 118.826 | |
C6 | C1 | C7 | 120.000 | C6 | C5 | C11 | 120.000 | |
C6 | C12 | C22 | 118.826 | C6 | C12 | C23 | 118.826 | |
C7 | C13 | C14 | 121.174 | C7 | C13 | H25 | 118.620 | |
C7 | C24 | C23 | 121.174 | C7 | C24 | H36 | 118.620 | |
C8 | C14 | C13 | 121.174 | C8 | C14 | H26 | 118.620 | |
C8 | C15 | C16 | 121.174 | C8 | C15 | H27 | 118.620 | |
C9 | C16 | C15 | 121.174 | C9 | C16 | H28 | 118.620 | |
C9 | C17 | C18 | 121.174 | C9 | C17 | H29 | 118.620 | |
C10 | C18 | C17 | 121.174 | C10 | C18 | H30 | 118.620 | |
C10 | C19 | C20 | 121.174 | C10 | C19 | H31 | 118.620 | |
C11 | C20 | C19 | 121.174 | C11 | C20 | H32 | 118.620 | |
C11 | C21 | C22 | 121.174 | C11 | C21 | H33 | 118.620 | |
C12 | C22 | C21 | 121.174 | C12 | C22 | H34 | 118.620 | |
C12 | C23 | C24 | 121.174 | C12 | C23 | H35 | 118.620 | |
C13 | C7 | C24 | 122.348 | C13 | C14 | H26 | 120.206 | |
C14 | C8 | C15 | 122.348 | C14 | C13 | H25 | 120.206 | |
C15 | C16 | H28 | 120.206 | C16 | C9 | C17 | 122.348 | |
C16 | C15 | H27 | 120.206 | C17 | C18 | H30 | 120.206 | |
C18 | C10 | C19 | 122.348 | C18 | C17 | H29 | 120.206 | |
C19 | C20 | H32 | 120.206 | C20 | C11 | C21 | 122.348 | |
C20 | C19 | H31 | 120.206 | C21 | C22 | H34 | 120.206 | |
C22 | C12 | C23 | 122.348 | C22 | C21 | H33 | 120.206 | |
C23 | C24 | H36 | 120.206 | C24 | C23 | H35 | 120.206 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.045 | |||
2 | C | 0.045 | |||
3 | C | 0.045 | |||
4 | C | 0.045 | |||
5 | C | 0.045 | |||
6 | C | 0.045 | |||
7 | C | 0.073 | |||
8 | C | 0.073 | |||
9 | C | 0.073 | |||
10 | C | 0.073 | |||
11 | C | 0.073 | |||
12 | C | 0.073 | |||
13 | C | -0.166 | |||
14 | C | -0.166 | |||
15 | C | -0.166 | |||
16 | C | -0.166 | |||
17 | C | -0.166 | |||
18 | C | -0.166 | |||
19 | C | -0.166 | |||
20 | C | -0.166 | |||
21 | C | -0.166 | |||
22 | C | -0.166 | |||
23 | C | -0.166 | |||
24 | C | -0.166 | |||
25 | H | 0.107 | |||
26 | H | 0.107 | |||
27 | H | 0.107 | |||
28 | H | 0.107 | |||
29 | H | 0.107 | |||
30 | H | 0.107 | |||
31 | H | 0.107 | |||
32 | H | 0.107 | |||
33 | H | 0.107 | |||
34 | H | 0.107 | |||
35 | H | 0.107 | |||
36 | H | 0.107 |
|
|
|
x | y | z | |
---|---|---|---|
x | 56.009 | 0.000 | 0.000 |
y | 0.000 | 56.009 | 0.000 |
z | 0.000 | 0.000 | 15.569 |
<r2> | 1709.567 |
---|---|
(<r2>)1/2 | 41.347 |