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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -952.433755 |
Energy at 298.15K | -952.444768 |
Nuclear repulsion energy | 336.307498 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3194 | 2902 | 0.00 | |||
2 | Ag | 3155 | 2867 | 0.00 | |||
3 | Ag | 2858 | 2597 | 0.00 | |||
4 | Ag | 1616 | 1468 | 0.00 | |||
5 | Ag | 1615 | 1467 | 0.00 | |||
6 | Ag | 1536 | 1396 | 0.00 | |||
7 | Ag | 1398 | 1270 | 0.00 | |||
8 | Ag | 1184 | 1076 | 0.00 | |||
9 | Ag | 1116 | 1014 | 0.00 | |||
10 | Ag | 930 | 845 | 0.00 | |||
11 | Ag | 820 | 745 | 0.00 | |||
12 | Ag | 358 | 326 | 0.00 | |||
13 | Ag | 221 | 201 | 0.00 | |||
14 | Au | 3248 | 2951 | 46.80 | |||
15 | Au | 3198 | 2906 | 22.03 | |||
16 | Au | 1429 | 1298 | 0.63 | |||
17 | Au | 1196 | 1087 | 2.59 | |||
18 | Au | 965 | 877 | 1.34 | |||
19 | Au | 791 | 719 | 2.53 | |||
20 | Au | 202 | 184 | 27.00 | |||
21 | Au | 107 | 97 | 10.60 | |||
22 | Au | 58 | 52 | 7.30 | |||
23 | Bg | 3243 | 2946 | 0.00 | |||
24 | Bg | 3177 | 2887 | 0.00 | |||
25 | Bg | 1444 | 1312 | 0.00 | |||
26 | Bg | 1363 | 1238 | 0.00 | |||
27 | Bg | 1134 | 1030 | 0.00 | |||
28 | Bg | 836 | 760 | 0.00 | |||
29 | Bg | 197 | 179 | 0.00 | |||
30 | Bg | 138 | 126 | 0.00 | |||
31 | Bu | 3196 | 2904 | 69.51 | |||
32 | Bu | 3160 | 2871 | 25.21 | |||
33 | Bu | 2858 | 2597 | 7.70 | |||
34 | Bu | 1631 | 1482 | 6.82 | |||
35 | Bu | 1611 | 1464 | 4.67 | |||
36 | Bu | 1477 | 1342 | 33.95 | |||
37 | Bu | 1342 | 1219 | 33.89 | |||
38 | Bu | 1114 | 1012 | 0.81 | |||
39 | Bu | 968 | 880 | 3.80 | |||
40 | Bu | 778 | 707 | 7.50 | |||
41 | Bu | 419 | 381 | 5.04 | |||
42 | Bu | 109 | 99 | 3.64 |
A | B | C |
---|---|---|
0.48814 | 0.01881 | 0.01835 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.466 | 3.097 | 0.000 |
S2 | -1.466 | -3.097 | 0.000 |
C3 | 1.466 | 1.277 | 0.000 |
C4 | -1.466 | -1.277 | 0.000 |
C5 | 0.030 | 0.764 | 0.000 |
C6 | -0.030 | -0.764 | 0.000 |
H7 | 2.779 | 3.286 | 0.000 |
H8 | -2.779 | -3.286 | 0.000 |
H9 | -0.489 | 1.149 | 0.872 |
H10 | -0.489 | 1.149 | -0.872 |
H11 | 0.489 | -1.149 | 0.872 |
H12 | 0.489 | -1.149 | -0.872 |
H13 | -1.990 | -0.926 | -0.878 |
H14 | -1.990 | -0.926 | 0.878 |
H15 | 1.990 | 0.926 | -0.878 |
H16 | 1.990 | 0.926 | 0.878 |
S1 | S2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 6.8533 | 1.8203 | 5.2659 | 2.7400 | 4.1405 | 1.3262 | 7.6652 | 2.8938 | 2.8938 | 4.4441 | 4.4441 | 5.3757 | 5.3757 | 2.4001 | 2.4001 | S2 | 6.8533 | 5.2659 | 1.8203 | 4.1405 | 2.7400 | 7.6652 | 1.3262 | 4.4441 | 4.4441 | 2.8938 | 2.8938 | 2.4001 | 2.4001 | 5.3757 | 5.3757 | C3 | 1.8203 | 5.2659 | 3.8881 | 1.5247 | 2.5301 | 2.3995 | 6.2315 | 2.1438 | 2.1438 | 2.7573 | 2.7573 | 4.1910 | 4.1910 | 1.0808 | 1.0808 | C4 | 5.2659 | 1.8203 | 3.8881 | 2.5301 | 1.5247 | 6.2315 | 2.3995 | 2.7573 | 2.7573 | 2.1438 | 2.1438 | 1.0808 | 1.0808 | 4.1910 | 4.1910 | C5 | 2.7400 | 4.1405 | 1.5247 | 2.5301 | 1.5283 | 3.7302 | 4.9278 | 1.0854 | 1.0854 | 2.1517 | 2.1517 | 2.7757 | 2.7757 | 2.1534 | 2.1534 | C6 | 4.1405 | 2.7400 | 2.5301 | 1.5247 | 1.5283 | 4.9278 | 3.7302 | 2.1517 | 2.1517 | 1.0854 | 1.0854 | 2.1534 | 2.1534 | 2.7757 | 2.7757 | H7 | 1.3262 | 7.6652 | 2.3995 | 6.2315 | 3.7302 | 4.9278 | 8.6058 | 3.9997 | 3.9997 | 5.0668 | 5.0668 | 6.4221 | 6.4221 | 2.6382 | 2.6382 | H8 | 7.6652 | 1.3262 | 6.2315 | 2.3995 | 4.9278 | 3.7302 | 8.6058 | 5.0668 | 5.0668 | 3.9997 | 3.9997 | 2.6382 | 2.6382 | 6.4221 | 6.4221 | H9 | 2.8938 | 4.4441 | 2.1438 | 2.7573 | 1.0854 | 2.1517 | 3.9997 | 5.0668 | 1.7435 | 2.4980 | 3.0463 | 3.1017 | 2.5614 | 3.0419 | 2.4886 | H10 | 2.8938 | 4.4441 | 2.1438 | 2.7573 | 1.0854 | 2.1517 | 3.9997 | 5.0668 | 1.7435 | 3.0463 | 2.4980 | 2.5614 | 3.1017 | 2.4886 | 3.0419 | H11 | 4.4441 | 2.8938 | 2.7573 | 2.1438 | 2.1517 | 1.0854 | 5.0668 | 3.9997 | 2.4980 | 3.0463 | 1.7435 | 3.0419 | 2.4886 | 3.1017 | 2.5614 | H12 | 4.4441 | 2.8938 | 2.7573 | 2.1438 | 2.1517 | 1.0854 | 5.0668 | 3.9997 | 3.0463 | 2.4980 | 1.7435 | 2.4886 | 3.0419 | 2.5614 | 3.1017 | H13 | 5.3757 | 2.4001 | 4.1910 | 1.0808 | 2.7757 | 2.1534 | 6.4221 | 2.6382 | 3.1017 | 2.5614 | 3.0419 | 2.4886 | 1.7552 | 4.3895 | 4.7274 | H14 | 5.3757 | 2.4001 | 4.1910 | 1.0808 | 2.7757 | 2.1534 | 6.4221 | 2.6382 | 2.5614 | 3.1017 | 2.4886 | 3.0419 | 1.7552 | 4.7274 | 4.3895 | H15 | 2.4001 | 5.3757 | 1.0808 | 4.1910 | 2.1534 | 2.7757 | 2.6382 | 6.4221 | 3.0419 | 2.4886 | 3.1017 | 2.5614 | 4.3895 | 4.7274 | 1.7552 | H16 | 2.4001 | 5.3757 | 1.0808 | 4.1910 | 2.1534 | 2.7757 | 2.6382 | 6.4221 | 2.4886 | 3.0419 | 2.5614 | 3.1017 | 4.7274 | 4.3895 | 1.7552 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 109.682 | S1 | C3 | H15 | 108.961 | |
S1 | C3 | H16 | 108.961 | S2 | C4 | C6 | 109.682 | |
S2 | C4 | H13 | 108.961 | S2 | C4 | H14 | 108.961 | |
C3 | S1 | H7 | 98.156 | C3 | C5 | C6 | 111.939 | |
C3 | C5 | H9 | 109.287 | C3 | C5 | H10 | 109.287 | |
C4 | S2 | H8 | 98.156 | C4 | C6 | C5 | 111.939 | |
C4 | C6 | H11 | 109.287 | C4 | C6 | H12 | 109.287 | |
C5 | C3 | H15 | 110.314 | C5 | C3 | H16 | 110.314 | |
C5 | C6 | H11 | 109.660 | C5 | C6 | H12 | 109.660 | |
C6 | C4 | H13 | 110.314 | C6 | C4 | H14 | 110.314 | |
C6 | C5 | H9 | 109.660 | C6 | C5 | H10 | 109.660 | |
H9 | C5 | H10 | 106.873 | H11 | C6 | H12 | 106.873 | |
H13 | C4 | H14 | 108.574 | H15 | C3 | H16 | 108.574 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.396 | |||
2 | S | -0.396 | |||
3 | C | -0.172 | |||
4 | C | -0.172 | |||
5 | C | -0.173 | |||
6 | C | -0.173 | |||
7 | H | 0.138 | |||
8 | H | 0.138 | |||
9 | H | 0.154 | |||
10 | H | 0.154 | |||
11 | H | 0.154 | |||
12 | H | 0.154 | |||
13 | H | 0.147 | |||
14 | H | 0.147 | |||
15 | H | 0.147 | |||
16 | H | 0.147 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.427 | 2.323 | 0.000 |
y | 2.323 | 16.283 | 0.000 |
z | 0.000 | 0.000 | 10.859 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |