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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -952.352027 |
Energy at 298.15K | -952.363049 |
Nuclear repulsion energy | 335.742028 |
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 | 3206 | 2903 | 0.00 | |||
2 | Ag | 3168 | 2868 | 0.00 | |||
3 | Ag | 2865 | 2594 | 0.00 | |||
4 | Ag | 1615 | 1462 | 0.00 | |||
5 | Ag | 1613 | 1460 | 0.00 | |||
6 | Ag | 1537 | 1392 | 0.00 | |||
7 | Ag | 1398 | 1266 | 0.00 | |||
8 | Ag | 1183 | 1071 | 0.00 | |||
9 | Ag | 1115 | 1010 | 0.00 | |||
10 | Ag | 930 | 842 | 0.00 | |||
11 | Ag | 821 | 743 | 0.00 | |||
12 | Ag | 357 | 324 | 0.00 | |||
13 | Ag | 220 | 200 | 0.00 | |||
14 | Au | 3264 | 2956 | 51.20 | |||
15 | Au | 3216 | 2912 | 21.14 | |||
16 | Au | 1428 | 1293 | 1.02 | |||
17 | Au | 1194 | 1081 | 2.36 | |||
18 | Au | 963 | 872 | 1.23 | |||
19 | Au | 788 | 714 | 2.58 | |||
20 | Au | 210 | 190 | 32.89 | |||
21 | Au | 109 | 99 | 11.82 | |||
22 | Au | 58 | 53 | 7.03 | |||
23 | Bg | 3260 | 2952 | 0.00 | |||
24 | Bg | 3196 | 2894 | 0.00 | |||
25 | Bg | 1442 | 1306 | 0.00 | |||
26 | Bg | 1362 | 1233 | 0.00 | |||
27 | Bg | 1133 | 1026 | 0.00 | |||
28 | Bg | 834 | 756 | 0.00 | |||
29 | Bg | 204 | 185 | 0.00 | |||
30 | Bg | 142 | 129 | 0.00 | |||
31 | Bu | 3208 | 2905 | 69.73 | |||
32 | Bu | 3172 | 2872 | 24.85 | |||
33 | Bu | 2865 | 2594 | 14.30 | |||
34 | Bu | 1629 | 1475 | 3.26 | |||
35 | Bu | 1610 | 1458 | 4.45 | |||
36 | Bu | 1477 | 1338 | 40.43 | |||
37 | Bu | 1340 | 1213 | 39.05 | |||
38 | Bu | 1113 | 1008 | 1.16 | |||
39 | Bu | 969 | 877 | 4.86 | |||
40 | Bu | 779 | 705 | 8.26 | |||
41 | Bu | 418 | 378 | 5.43 | |||
42 | Bu | 108 | 98 | 3.77 |
A | B | C |
---|---|---|
0.48627 | 0.01874 | 0.01829 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.345 | 3.158 | 0.000 |
S2 | -1.345 | -3.158 | 0.000 |
C3 | 1.417 | 1.336 | 0.000 |
C4 | -1.417 | -1.336 | 0.000 |
C5 | 0.000 | 0.765 | 0.000 |
C6 | 0.000 | -0.765 | 0.000 |
H7 | 2.651 | 3.394 | 0.000 |
H8 | -2.651 | -3.394 | 0.000 |
H9 | -0.535 | 1.132 | 0.873 |
H10 | -0.535 | 1.132 | -0.873 |
H11 | 0.535 | -1.132 | 0.873 |
H12 | 0.535 | -1.132 | -0.873 |
H13 | -1.956 | -1.005 | -0.879 |
H14 | -1.956 | -1.005 | 0.879 |
H15 | 1.956 | 1.005 | -0.879 |
H16 | 1.956 | 1.005 | 0.879 |
S1 | S2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 6.8651 | 1.8238 | 5.2746 | 2.7448 | 4.1476 | 1.3273 | 7.6749 | 2.8983 | 2.8983 | 4.4522 | 4.4522 | 5.3846 | 5.3846 | 2.4048 | 2.4048 | S2 | 6.8651 | 5.2746 | 1.8238 | 4.1476 | 2.7448 | 7.6749 | 1.3273 | 4.4522 | 4.4522 | 2.8983 | 2.8983 | 2.4048 | 2.4048 | 5.3846 | 5.3846 | C3 | 1.8238 | 5.2746 | 3.8943 | 1.5273 | 2.5341 | 2.4003 | 6.2387 | 2.1474 | 2.1474 | 2.7621 | 2.7621 | 4.1979 | 4.1979 | 1.0828 | 1.0828 | C4 | 5.2746 | 1.8238 | 3.8943 | 2.5341 | 1.5273 | 6.2387 | 2.4003 | 2.7621 | 2.7621 | 2.1474 | 2.1474 | 1.0828 | 1.0828 | 4.1979 | 4.1979 | C5 | 2.7448 | 4.1476 | 1.5273 | 2.5341 | 1.5307 | 3.7336 | 4.9327 | 1.0873 | 1.0873 | 2.1557 | 2.1557 | 2.7802 | 2.7802 | 2.1573 | 2.1573 | C6 | 4.1476 | 2.7448 | 2.5341 | 1.5273 | 1.5307 | 4.9327 | 3.7336 | 2.1557 | 2.1557 | 1.0873 | 1.0873 | 2.1573 | 2.1573 | 2.7802 | 2.7802 | H7 | 1.3273 | 7.6749 | 2.4003 | 6.2387 | 3.7336 | 4.9327 | 8.6140 | 4.0037 | 4.0037 | 5.0723 | 5.0723 | 6.4300 | 6.4300 | 2.6396 | 2.6396 | H8 | 7.6749 | 1.3273 | 6.2387 | 2.4003 | 4.9327 | 3.7336 | 8.6140 | 5.0723 | 5.0723 | 4.0037 | 4.0037 | 2.6396 | 2.6396 | 6.4300 | 6.4300 | H9 | 2.8983 | 4.4522 | 2.1474 | 2.7621 | 1.0873 | 2.1557 | 4.0037 | 5.0723 | 1.7460 | 2.5033 | 3.0521 | 3.1070 | 2.5659 | 3.0473 | 2.4933 | H10 | 2.8983 | 4.4522 | 2.1474 | 2.7621 | 1.0873 | 2.1557 | 4.0037 | 5.0723 | 1.7460 | 3.0521 | 2.5033 | 2.5659 | 3.1070 | 2.4933 | 3.0473 | H11 | 4.4522 | 2.8983 | 2.7621 | 2.1474 | 2.1557 | 1.0873 | 5.0723 | 4.0037 | 2.5033 | 3.0521 | 1.7460 | 3.0473 | 2.4933 | 3.1070 | 2.5659 | H12 | 4.4522 | 2.8983 | 2.7621 | 2.1474 | 2.1557 | 1.0873 | 5.0723 | 4.0037 | 3.0521 | 2.5033 | 1.7460 | 2.4933 | 3.0473 | 2.5659 | 3.1070 | H13 | 5.3846 | 2.4048 | 4.1979 | 1.0828 | 2.7802 | 2.1573 | 6.4300 | 2.6396 | 3.1070 | 2.5659 | 3.0473 | 2.4933 | 1.7580 | 4.3970 | 4.7354 | H14 | 5.3846 | 2.4048 | 4.1979 | 1.0828 | 2.7802 | 2.1573 | 6.4300 | 2.6396 | 2.5659 | 3.1070 | 2.4933 | 3.0473 | 1.7580 | 4.7354 | 4.3970 | H15 | 2.4048 | 5.3846 | 1.0828 | 4.1979 | 2.1573 | 2.7802 | 2.6396 | 6.4300 | 3.0473 | 2.4933 | 3.1070 | 2.5659 | 4.3970 | 4.7354 | 1.7580 | H16 | 2.4048 | 5.3846 | 1.0828 | 4.1979 | 2.1573 | 2.7802 | 2.6396 | 6.4300 | 2.4933 | 3.0473 | 2.5659 | 3.1070 | 4.7354 | 4.3970 | 1.7580 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 109.673 | S1 | C3 | H15 | 108.973 | |
S1 | C3 | H16 | 108.973 | S2 | C4 | C6 | 109.673 | |
S2 | C4 | H13 | 108.973 | S2 | C4 | H14 | 108.973 | |
C3 | S1 | H7 | 97.998 | C3 | C5 | C6 | 111.929 | |
C3 | C5 | H9 | 109.279 | C3 | C5 | H10 | 109.279 | |
C4 | S2 | H8 | 97.998 | C4 | C6 | C5 | 111.929 | |
C4 | C6 | H11 | 109.279 | C4 | C6 | H12 | 109.279 | |
C5 | C3 | H15 | 110.325 | C5 | C3 | H16 | 110.325 | |
C5 | C6 | H11 | 109.696 | C5 | C6 | H12 | 109.696 | |
C6 | C4 | H13 | 110.325 | C6 | C4 | H14 | 110.325 | |
C6 | C5 | H9 | 109.696 | C6 | C5 | H10 | 109.696 | |
H9 | C5 | H10 | 106.827 | H11 | C6 | H12 | 106.827 | |
H13 | C4 | H14 | 108.537 | H15 | C3 | H16 | 108.537 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.239 | |||
2 | S | -0.239 | |||
3 | C | -0.268 | |||
4 | C | -0.268 | |||
5 | C | -0.253 | |||
6 | C | -0.253 | |||
7 | H | 0.159 | |||
8 | H | 0.159 | |||
9 | H | 0.144 | |||
10 | H | 0.144 | |||
11 | H | 0.144 | |||
12 | H | 0.144 | |||
13 | H | 0.157 | |||
14 | H | 0.157 | |||
15 | H | 0.157 | |||
16 | H | 0.157 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.840 | 2.094 | 0.000 |
y | 2.094 | 14.503 | 0.000 |
z | 0.000 | 0.000 | 8.991 |
<r2> | 533.606 |
---|---|
(<r2>)1/2 | 23.100 |