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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -462.607038 |
Energy at 298.15K | -462.616459 |
HF Energy | -462.607038 |
Nuclear repulsion energy | 605.544285 |
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 | 3120 | 3068 | 2.46 | |||
2 | A | 3095 | 3044 | 16.54 | |||
3 | A | 3093 | 3042 | 0.40 | |||
4 | A | 3075 | 3024 | 0.25 | |||
5 | A | 3073 | 3022 | 0.14 | |||
6 | A | 1652 | 1625 | 1.30 | |||
7 | A | 1596 | 1569 | 2.71 | |||
8 | A | 1513 | 1488 | 1.12 | |||
9 | A | 1451 | 1427 | 0.19 | |||
10 | A | 1433 | 1409 | 0.00 | |||
11 | A | 1383 | 1361 | 0.51 | |||
12 | A | 1251 | 1230 | 0.22 | |||
13 | A | 1237 | 1216 | 0.02 | |||
14 | A | 1209 | 1189 | 0.42 | |||
15 | A | 1054 | 1037 | 0.72 | |||
16 | A | 972 | 956 | 0.83 | |||
17 | A | 950 | 934 | 0.46 | |||
18 | A | 939 | 923 | 0.01 | |||
19 | A | 873 | 859 | 2.61 | |||
20 | A | 857 | 843 | 14.25 | |||
21 | A | 792 | 778 | 2.71 | |||
22 | A | 758 | 746 | 0.73 | |||
23 | A | 708 | 696 | 71.68 | |||
24 | A | 632 | 622 | 2.53 | |||
25 | A | 566 | 557 | 0.26 | |||
26 | A | 408 | 401 | 4.13 | |||
27 | A | 381 | 375 | 4.11 | |||
28 | A | 354 | 348 | 2.22 | |||
29 | A | 292 | 288 | 2.26 | |||
30 | A | 119 | 117 | 0.93 | |||
31 | A | 60 | 59 | 0.05 | |||
32 | B | 3119 | 3068 | 68.59 | |||
33 | B | 3096 | 3045 | 70.82 | |||
34 | B | 3091 | 3040 | 7.61 | |||
35 | B | 3076 | 3025 | 2.67 | |||
36 | B | 3072 | 3022 | 23.40 | |||
37 | B | 1628 | 1601 | 42.64 | |||
38 | B | 1602 | 1576 | 107.74 | |||
39 | B | 1537 | 1511 | 56.33 | |||
40 | B | 1454 | 1430 | 11.45 | |||
41 | B | 1386 | 1364 | 7.67 | |||
42 | B | 1322 | 1300 | 3.44 | |||
43 | B | 1261 | 1240 | 17.28 | |||
44 | B | 1222 | 1202 | 0.65 | |||
45 | B | 1120 | 1101 | 3.18 | |||
46 | B | 1035 | 1018 | 4.26 | |||
47 | B | 951 | 936 | 3.83 | |||
48 | B | 944 | 928 | 1.05 | |||
49 | B | 926 | 911 | 6.52 | |||
50 | B | 891 | 877 | 0.20 | |||
51 | B | 848 | 834 | 11.36 | |||
52 | B | 798 | 785 | 45.67 | |||
53 | B | 725 | 713 | 7.60 | |||
54 | B | 644 | 634 | 5.06 | |||
55 | B | 584 | 574 | 20.51 | |||
56 | B | 560 | 550 | 1.67 | |||
57 | B | 416 | 409 | 0.84 | |||
58 | B | 344 | 339 | 0.67 | |||
59 | B | 280 | 276 | 0.52 | |||
60 | B | 153 | 150 | 3.07 |
A | B | C |
---|---|---|
0.06682 | 0.02418 | 0.01882 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.523 | 1.106 | -0.188 |
C2 | 1.171 | 2.456 | -0.529 |
C3 | -0.022 | 3.099 | -0.316 |
C4 | -1.171 | 2.520 | 0.336 |
C5 | -1.452 | 1.204 | 0.565 |
C6 | -0.737 | -0.008 | 0.117 |
C7 | 0.737 | 0.008 | 0.117 |
C8 | 1.452 | -1.204 | 0.565 |
C9 | 1.171 | -2.520 | 0.336 |
C10 | 0.022 | -3.099 | -0.316 |
C11 | -1.171 | -2.456 | -0.529 |
C12 | -1.523 | -1.106 | -0.188 |
H13 | 2.603 | 0.905 | -0.191 |
H14 | 1.989 | 3.054 | -0.950 |
H15 | -0.088 | 4.160 | -0.579 |
H16 | -1.919 | 3.238 | 0.698 |
H17 | -2.381 | 0.994 | 1.112 |
H18 | 2.381 | -0.994 | 1.112 |
H19 | 1.919 | -3.238 | 0.698 |
H20 | 0.088 | -4.160 | -0.579 |
H21 | -1.989 | -3.054 | -0.950 |
H22 | -2.603 | -0.905 | -0.191 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4364 | 2.5246 | 3.0875 | 3.0711 | 2.5382 | 1.3848 | 2.4308 | 3.6811 | 4.4665 | 4.4789 | 3.7650 | 1.0983 | 2.1432 | 3.4753 | 4.1449 | 4.1167 | 2.6144 | 4.4512 | 5.4722 | 5.4977 | 4.5905 | C2 | 1.4364 | 1.3711 | 2.4969 | 3.1056 | 3.1822 | 2.5689 | 3.8306 | 5.0511 | 5.6760 | 5.4412 | 4.4789 | 2.1382 | 1.0976 | 2.1192 | 3.4153 | 4.1768 | 4.0076 | 5.8727 | 6.7042 | 6.3657 | 5.0648 | C3 | 2.5246 | 1.3711 | 1.4422 | 2.5322 | 3.2170 | 3.2117 | 4.6327 | 5.7810 | 6.1972 | 5.6760 | 4.4665 | 3.4228 | 2.1086 | 1.0957 | 2.1560 | 3.4693 | 4.9558 | 6.7043 | 7.2643 | 6.4907 | 4.7654 | C4 | 3.0875 | 2.4969 | 1.4422 | 1.3654 | 2.5746 | 3.1622 | 4.5613 | 5.5581 | 5.7810 | 5.0511 | 3.6811 | 4.1386 | 3.4528 | 2.1674 | 1.0982 | 2.0970 | 5.0563 | 6.5450 | 6.8595 | 5.7795 | 3.7503 | C5 | 3.0711 | 3.1056 | 2.5322 | 1.3654 | 1.4770 | 2.5347 | 3.7733 | 4.5613 | 4.6327 | 3.8306 | 2.4308 | 4.1361 | 4.1906 | 3.4507 | 2.0910 | 1.0981 | 4.4526 | 5.5783 | 5.6972 | 4.5517 | 2.5188 | C6 | 2.5382 | 3.1822 | 3.2170 | 2.5746 | 1.4770 | 1.4738 | 2.5347 | 3.1622 | 3.2117 | 2.5689 | 1.3848 | 3.4762 | 4.2362 | 4.2752 | 3.5030 | 2.1672 | 3.4181 | 4.2220 | 4.2903 | 3.4623 | 2.0935 | C7 | 1.3848 | 2.5689 | 3.2117 | 3.1622 | 2.5347 | 1.4738 | 1.4770 | 2.5746 | 3.2170 | 3.1822 | 2.5382 | 2.0935 | 3.4623 | 4.2903 | 4.2220 | 3.4181 | 2.1672 | 3.5030 | 4.2752 | 4.2362 | 3.4762 | C8 | 2.4308 | 3.8306 | 4.6327 | 4.5613 | 3.7733 | 2.5347 | 1.4770 | 1.3654 | 2.5322 | 3.1056 | 3.0711 | 2.5188 | 4.5517 | 5.6972 | 5.5783 | 4.4526 | 1.0981 | 2.0910 | 3.4507 | 4.1906 | 4.1361 | C9 | 3.6811 | 5.0511 | 5.7810 | 5.5581 | 4.5613 | 3.1622 | 2.5746 | 1.3654 | 1.4422 | 2.4969 | 3.0875 | 3.7503 | 5.7795 | 6.8595 | 6.5450 | 5.0563 | 2.0970 | 1.0982 | 2.1674 | 3.4528 | 4.1386 | C10 | 4.4665 | 5.6760 | 6.1972 | 5.7810 | 4.6327 | 3.2117 | 3.2170 | 2.5322 | 1.4422 | 1.3711 | 2.5246 | 4.7654 | 6.4907 | 7.2643 | 6.7043 | 4.9558 | 3.4693 | 2.1560 | 1.0957 | 2.1086 | 3.4228 | C11 | 4.4789 | 5.4412 | 5.6760 | 5.0511 | 3.8306 | 2.5689 | 3.1822 | 3.1056 | 2.4969 | 1.3711 | 1.4364 | 5.0648 | 6.3657 | 6.7042 | 5.8727 | 4.0076 | 4.1768 | 3.4153 | 2.1192 | 1.0976 | 2.1382 | C12 | 3.7650 | 4.4789 | 4.4665 | 3.6811 | 2.4308 | 1.3848 | 2.5382 | 3.0711 | 3.0875 | 2.5246 | 1.4364 | 4.5905 | 5.4977 | 5.4722 | 4.4512 | 2.6144 | 4.1167 | 4.1449 | 3.4753 | 2.1432 | 1.0983 | H13 | 1.0983 | 2.1382 | 3.4228 | 4.1386 | 4.1361 | 3.4762 | 2.0935 | 2.5188 | 3.7503 | 4.7654 | 5.0648 | 4.5905 | 2.3606 | 4.2413 | 5.1655 | 5.1524 | 2.3136 | 4.2924 | 5.6686 | 6.1107 | 5.5120 | H14 | 2.1432 | 1.0976 | 2.1086 | 3.4528 | 4.1906 | 4.2362 | 3.4623 | 4.5517 | 5.7795 | 6.4907 | 6.3657 | 5.4977 | 2.3606 | 2.3822 | 4.2453 | 5.2530 | 4.5600 | 6.5051 | 7.4699 | 7.2897 | 6.1107 | H15 | 3.4753 | 2.1192 | 1.0957 | 2.1674 | 3.4507 | 4.2752 | 4.2903 | 5.6972 | 6.8595 | 7.2643 | 6.7042 | 5.4722 | 4.2413 | 2.3822 | 2.4152 | 4.2593 | 5.9598 | 7.7713 | 8.3222 | 7.4699 | 5.6686 | H16 | 4.1449 | 3.4153 | 2.1560 | 1.0982 | 2.0910 | 3.5030 | 4.2220 | 5.5783 | 6.5450 | 6.7043 | 5.8727 | 4.4512 | 5.1655 | 4.2453 | 2.4152 | 2.3283 | 6.0473 | 7.5279 | 7.7713 | 6.5051 | 4.2924 | H17 | 4.1167 | 4.1768 | 3.4693 | 2.0970 | 1.0981 | 2.1672 | 3.4181 | 4.4526 | 5.0563 | 4.9558 | 4.0076 | 2.6144 | 5.1524 | 5.2530 | 4.2593 | 2.3283 | 5.1603 | 6.0473 | 5.9598 | 4.5600 | 2.3136 | H18 | 2.6144 | 4.0076 | 4.9558 | 5.0563 | 4.4526 | 3.4181 | 2.1672 | 1.0981 | 2.0970 | 3.4693 | 4.1768 | 4.1167 | 2.3136 | 4.5600 | 5.9598 | 6.0473 | 5.1603 | 2.3283 | 4.2593 | 5.2530 | 5.1524 | H19 | 4.4512 | 5.8727 | 6.7043 | 6.5450 | 5.5783 | 4.2220 | 3.5030 | 2.0910 | 1.0982 | 2.1560 | 3.4153 | 4.1449 | 4.2924 | 6.5051 | 7.7713 | 7.5279 | 6.0473 | 2.3283 | 2.4152 | 4.2453 | 5.1655 | H20 | 5.4722 | 6.7042 | 7.2643 | 6.8595 | 5.6972 | 4.2903 | 4.2752 | 3.4507 | 2.1674 | 1.0957 | 2.1192 | 3.4753 | 5.6686 | 7.4699 | 8.3222 | 7.7713 | 5.9598 | 4.2593 | 2.4152 | 2.3822 | 4.2413 | H21 | 5.4977 | 6.3657 | 6.4907 | 5.7795 | 4.5517 | 3.4623 | 4.2362 | 4.1906 | 3.4528 | 2.1086 | 1.0976 | 2.1432 | 6.1107 | 7.2897 | 7.4699 | 6.5051 | 4.5600 | 5.2530 | 4.2453 | 2.3822 | 2.3606 | H22 | 4.5905 | 5.0648 | 4.7654 | 3.7503 | 2.5188 | 2.0935 | 3.4762 | 4.1361 | 4.1386 | 3.4228 | 2.1382 | 1.0983 | 5.5120 | 6.1107 | 5.6686 | 4.2924 | 2.3136 | 5.1524 | 5.1655 | 4.2413 | 2.3606 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 128.101 | C1 | C2 | H14 | 114.855 | |
C1 | C7 | C6 | 125.195 | C1 | C7 | C8 | 116.258 | |
C2 | C1 | C7 | 131.159 | C2 | C1 | H13 | 114.376 | |
C2 | C3 | C4 | 125.118 | C2 | C3 | H15 | 118.009 | |
C3 | C2 | H14 | 116.899 | C3 | C4 | C5 | 128.799 | |
C3 | C4 | H16 | 115.475 | C4 | C3 | H15 | 116.647 | |
C4 | C5 | C6 | 129.815 | C4 | C5 | H17 | 116.270 | |
C5 | C4 | H16 | 115.726 | C5 | C6 | C7 | 118.404 | |
C5 | C6 | C12 | 116.258 | C6 | C5 | H17 | 113.802 | |
C6 | C7 | C8 | 118.404 | C6 | C12 | C11 | 131.159 | |
C6 | C12 | H22 | 114.450 | C7 | C1 | H13 | 114.450 | |
C7 | C6 | C12 | 125.195 | C7 | C8 | C9 | 129.815 | |
C7 | C8 | H18 | 113.802 | C8 | C9 | C10 | 128.799 | |
C8 | C9 | H19 | 115.726 | C9 | C8 | H18 | 116.270 | |
C9 | C10 | C11 | 125.118 | C9 | C10 | H20 | 116.647 | |
C10 | C9 | H19 | 115.475 | C10 | C11 | C12 | 128.101 | |
C10 | C11 | H21 | 116.899 | C11 | C10 | H20 | 118.009 | |
C11 | C12 | H22 | 114.376 | C12 | C11 | H21 | 114.855 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.228 | |||
2 | C | -0.122 | |||
3 | C | -0.152 | |||
4 | C | -0.120 | |||
5 | C | -0.208 | |||
6 | C | 0.125 | |||
7 | C | 0.125 | |||
8 | C | -0.208 | |||
9 | C | -0.120 | |||
10 | C | -0.152 | |||
11 | C | -0.122 | |||
12 | C | -0.228 | |||
13 | H | 0.134 | |||
14 | H | 0.140 | |||
15 | H | 0.138 | |||
16 | H | 0.143 | |||
17 | H | 0.150 | |||
18 | H | 0.150 | |||
19 | H | 0.143 | |||
20 | H | 0.138 | |||
21 | H | 0.140 | |||
22 | H | 0.134 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.269 | 0.269 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 20.124 | 0.127 | 0.000 |
y | 0.127 | 33.753 | 0.000 |
z | 0.000 | 0.000 | 8.289 |
<r2> | 563.779 |
---|---|
(<r2>)1/2 | 23.744 |