Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -595.761116 |
Energy at 298.15K | -595.774037 |
Nuclear repulsion energy | 312.299520 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3155 | 3021 | 24.96 | |||
2 | A | 3152 | 3018 | 26.71 | |||
3 | A | 3149 | 3016 | 30.63 | |||
4 | A | 3136 | 3003 | 32.82 | |||
5 | A | 3133 | 3001 | 57.99 | |||
6 | A | 3126 | 2994 | 0.83 | |||
7 | A | 3085 | 2954 | 17.16 | |||
8 | A | 3056 | 2927 | 20.45 | |||
9 | A | 3051 | 2922 | 34.74 | |||
10 | A | 3047 | 2918 | 20.06 | |||
11 | A | 3039 | 2910 | 4.67 | |||
12 | A | 2538 | 2430 | 56.82 | |||
13 | A | 1562 | 1496 | 4.38 | |||
14 | A | 1546 | 1481 | 10.50 | |||
15 | A | 1543 | 1478 | 26.07 | |||
16 | A | 1534 | 1469 | 3.40 | |||
17 | A | 1532 | 1468 | 5.04 | |||
18 | A | 1527 | 1462 | 2.63 | |||
19 | A | 1466 | 1404 | 7.50 | |||
20 | A | 1458 | 1396 | 20.88 | |||
21 | A | 1445 | 1384 | 7.69 | |||
22 | A | 1404 | 1345 | 0.62 | |||
23 | A | 1374 | 1316 | 0.53 | |||
24 | A | 1353 | 1296 | 1.66 | |||
25 | A | 1275 | 1221 | 31.28 | |||
26 | A | 1229 | 1177 | 3.82 | |||
27 | A | 1206 | 1155 | 13.33 | |||
28 | A | 1173 | 1123 | 1.04 | |||
29 | A | 1112 | 1065 | 2.28 | |||
30 | A | 1067 | 1022 | 15.72 | |||
31 | A | 1018 | 975 | 5.78 | |||
32 | A | 995 | 953 | 0.65 | |||
33 | A | 963 | 923 | 1.54 | |||
34 | A | 942 | 902 | 4.07 | |||
35 | A | 871 | 834 | 4.22 | |||
36 | A | 791 | 757 | 6.48 | |||
37 | A | 669 | 641 | 6.06 | |||
38 | A | 484 | 464 | 0.84 | |||
39 | A | 411 | 393 | 0.75 | |||
40 | A | 373 | 357 | 0.36 | |||
41 | A | 366 | 350 | 0.41 | |||
42 | A | 332 | 318 | 2.34 | |||
43 | A | 250 | 240 | 1.44 | |||
44 | A | 235 | 225 | 2.09 | |||
45 | A | 228 | 218 | 0.12 | |||
46 | A | 198 | 189 | 3.06 | |||
47 | A | 171 | 164 | 24.28 | |||
48 | A | 65 | 62 | 2.33 |
A | B | C |
---|---|---|
0.12129 | 0.06871 | 0.04685 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.156 | -1.673 | 0.126 |
H2 | -2.040 | -2.100 | -0.361 |
H3 | -0.296 | -2.300 | -0.125 |
H4 | -1.310 | -1.732 | 1.211 |
C5 | 0.500 | 1.893 | -0.031 |
H6 | -0.334 | 2.521 | 0.302 |
H7 | 1.410 | 2.290 | 0.432 |
H8 | 0.601 | 1.992 | -1.117 |
S9 | 1.815 | -0.606 | -0.105 |
H10 | 2.741 | 0.274 | 0.408 |
C11 | 0.268 | 0.436 | 0.361 |
H12 | 0.164 | 0.345 | 1.450 |
C13 | -0.957 | -0.214 | -0.315 |
H14 | -0.779 | -0.198 | -1.401 |
C15 | -2.235 | 0.595 | -0.023 |
H16 | -2.403 | 0.686 | 1.059 |
H17 | -2.199 | 1.602 | -0.449 |
H18 | -3.106 | 0.086 | -0.451 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | S9 | H10 | C11 | H12 | C13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0960 | 1.0939 | 1.0978 | 3.9349 | 4.2781 | 4.7316 | 4.2505 | 3.1655 | 4.3659 | 2.5559 | 2.7514 | 1.5372 | 2.1565 | 2.5160 | 2.8259 | 3.4850 | 2.6885 | H2 | 1.0960 | 1.7714 | 1.7729 | 4.7441 | 4.9713 | 5.6401 | 4.9289 | 4.1424 | 5.3934 | 3.5047 | 3.7578 | 2.1756 | 2.5081 | 2.7238 | 3.1480 | 3.7070 | 2.4340 | H3 | 1.0939 | 1.7714 | 1.7712 | 4.2687 | 4.8406 | 4.9288 | 4.4957 | 2.7069 | 4.0166 | 2.8359 | 3.1131 | 2.1968 | 2.5064 | 3.4862 | 3.8411 | 4.3537 | 3.7008 | H4 | 1.0978 | 1.7729 | 1.7712 | 4.2375 | 4.4579 | 4.9176 | 4.7896 | 3.5726 | 4.5911 | 2.8129 | 2.5582 | 2.1811 | 3.0757 | 2.7918 | 2.6574 | 3.8295 | 3.0489 | C5 | 3.9349 | 4.7441 | 4.2687 | 4.2375 | 1.0960 | 1.0956 | 1.0955 | 2.8237 | 2.7990 | 1.5260 | 2.1676 | 2.5773 | 2.8077 | 3.0274 | 3.3273 | 2.7468 | 4.0549 | H6 | 4.2781 | 4.9713 | 4.8406 | 4.4579 | 1.0960 | 1.7638 | 1.7793 | 3.8155 | 3.8101 | 2.1710 | 2.5102 | 2.8725 | 3.2389 | 2.7261 | 2.8680 | 2.2109 | 3.7659 | H7 | 4.7316 | 5.6401 | 4.9288 | 4.9176 | 1.0956 | 1.7638 | 1.7731 | 2.9727 | 2.4162 | 2.1788 | 2.5239 | 3.5261 | 3.7872 | 4.0456 | 4.1839 | 3.7783 | 5.1020 | H8 | 4.2505 | 4.9289 | 4.4957 | 4.7896 | 1.0955 | 1.7793 | 1.7731 | 3.0405 | 3.1398 | 2.1718 | 3.0807 | 2.8176 | 2.6038 | 3.3455 | 3.9323 | 2.9047 | 4.2207 | S9 | 3.1655 | 4.1424 | 2.7069 | 3.5726 | 2.8237 | 3.8155 | 2.9727 | 3.0405 | 1.3764 | 1.9224 | 2.4588 | 2.8075 | 2.9282 | 4.2248 | 4.5614 | 4.5936 | 4.9808 | H10 | 4.3659 | 5.3934 | 4.0166 | 4.5911 | 2.7990 | 3.8101 | 2.4162 | 3.1398 | 1.3764 | 2.4792 | 2.7807 | 3.7999 | 3.9859 | 5.0051 | 5.2011 | 5.1869 | 5.9126 | C11 | 2.5559 | 3.5047 | 2.8359 | 2.8129 | 1.5260 | 2.1710 | 2.1788 | 2.1718 | 1.9224 | 2.4792 | 1.0972 | 1.5429 | 2.1455 | 2.5370 | 2.7711 | 2.8461 | 3.4875 | H12 | 2.7514 | 3.7578 | 3.1131 | 2.5582 | 2.1676 | 2.5102 | 2.5239 | 3.0807 | 2.4588 | 2.7807 | 1.0972 | 2.1641 | 3.0514 | 2.8259 | 2.6184 | 3.2816 | 3.7911 | C13 | 1.5372 | 2.1756 | 2.1968 | 2.1811 | 2.5773 | 2.8725 | 3.5261 | 2.8176 | 2.8075 | 3.7999 | 1.5429 | 2.1641 | 1.1010 | 1.5402 | 2.1871 | 2.2040 | 2.1734 | H14 | 2.1565 | 2.5081 | 2.5064 | 3.0757 | 2.8077 | 3.2389 | 3.7872 | 2.6038 | 2.9282 | 3.9859 | 2.1455 | 3.0514 | 1.1010 | 2.1559 | 3.0766 | 2.4821 | 2.5287 | C15 | 2.5160 | 2.7238 | 3.4862 | 2.7918 | 3.0274 | 2.7261 | 4.0456 | 3.3455 | 4.2248 | 5.0051 | 2.5370 | 2.8259 | 1.5402 | 2.1559 | 1.0980 | 1.0943 | 1.0959 | H16 | 2.8259 | 3.1480 | 3.8411 | 2.6574 | 3.3273 | 2.8680 | 4.1839 | 3.9323 | 4.5614 | 5.2011 | 2.7711 | 2.6184 | 2.1871 | 3.0766 | 1.0980 | 1.7765 | 1.7704 | H17 | 3.4850 | 3.7070 | 4.3537 | 3.8295 | 2.7468 | 2.2109 | 3.7783 | 2.9047 | 4.5936 | 5.1869 | 2.8461 | 3.2816 | 2.2040 | 2.4821 | 1.0943 | 1.7765 | 1.7665 | H18 | 2.6885 | 2.4340 | 3.7008 | 3.0489 | 4.0549 | 3.7659 | 5.1020 | 4.2207 | 4.9808 | 5.9126 | 3.4875 | 3.7911 | 2.1734 | 2.5287 | 1.0959 | 1.7704 | 1.7665 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C13 | C11 | 112.165 | C1 | C13 | H14 | 108.529 | |
C1 | C13 | C15 | 109.690 | H2 | C1 | H3 | 107.976 | |
H2 | C1 | H4 | 107.834 | H2 | C1 | C13 | 110.303 | |
H3 | C1 | H4 | 107.825 | H3 | C1 | C13 | 112.120 | |
H4 | C1 | C13 | 110.633 | C5 | C11 | S9 | 109.405 | |
C5 | C11 | H12 | 110.381 | C5 | C11 | C13 | 114.247 | |
H6 | C5 | H7 | 107.187 | H6 | C5 | H8 | 108.570 | |
H6 | C5 | C11 | 110.721 | H7 | C5 | H8 | 108.043 | |
H7 | C5 | C11 | 111.369 | H8 | C5 | C11 | 110.815 | |
S9 | C11 | H12 | 105.766 | S9 | C11 | C13 | 107.722 | |
H10 | S9 | C11 | 96.035 | C11 | C13 | H14 | 107.306 | |
C11 | C13 | C15 | 110.748 | H12 | C11 | C13 | 108.945 | |
C13 | C15 | H16 | 110.888 | C13 | C15 | H17 | 112.464 | |
C13 | C15 | H18 | 109.927 | H14 | C13 | C15 | 108.275 | |
H16 | C15 | H17 | 108.260 | H16 | C15 | H18 | 107.602 | |
H17 | C15 | H18 | 107.522 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.474 | |||
2 | H | 0.156 | |||
3 | H | 0.189 | |||
4 | H | 0.156 | |||
5 | C | -0.468 | |||
6 | H | 0.173 | |||
7 | H | 0.162 | |||
8 | H | 0.182 | |||
9 | S | -0.002 | |||
10 | H | 0.047 | |||
11 | C | -0.367 | |||
12 | H | 0.193 | |||
13 | C | -0.129 | |||
14 | H | 0.172 | |||
15 | C | -0.475 | |||
16 | H | 0.157 | |||
17 | H | 0.163 | |||
18 | H | 0.165 |
x | y | z | Total | |
---|---|---|---|---|
-1.140 | 1.744 | 0.732 | 2.208 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 254.452 |
---|---|
(<r2>)1/2 | 15.952 |