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 | -947.538926 |
Energy at 298.15K | -947.549796 |
Nuclear repulsion energy | 330.805929 |
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 | 3264 | 2956 | 0.00 | |||
2 | Ag | 3216 | 2912 | 0.00 | |||
3 | Ag | 2624 | 2376 | 0.00 | |||
4 | Ag | 1656 | 1500 | 0.00 | |||
5 | Ag | 1642 | 1487 | 0.00 | |||
6 | Ag | 1523 | 1379 | 0.00 | |||
7 | Ag | 1416 | 1283 | 0.00 | |||
8 | Ag | 1154 | 1045 | 0.00 | |||
9 | Ag | 1082 | 979 | 0.00 | |||
10 | Ag | 895 | 810 | 0.00 | |||
11 | Ag | 760 | 688 | 0.00 | |||
12 | Ag | 353 | 320 | 0.00 | |||
13 | Ag | 218 | 197 | 0.00 | |||
14 | Au | 3330 | 3015 | 25.97 | |||
15 | Au | 3269 | 2960 | 16.63 | |||
16 | Au | 1468 | 1329 | 1.37 | |||
17 | Au | 1234 | 1118 | 0.94 | |||
18 | Au | 967 | 876 | 1.52 | |||
19 | Au | 809 | 732 | 6.86 | |||
20 | Au | 180 | 163 | 46.49 | |||
21 | Au | 110 | 100 | 28.02 | |||
22 | Au | 58 | 53 | 8.80 | |||
23 | Bg | 3327 | 3013 | 0.00 | |||
24 | Bg | 3246 | 2940 | 0.00 | |||
25 | Bg | 1479 | 1339 | 0.00 | |||
26 | Bg | 1389 | 1258 | 0.00 | |||
27 | Bg | 1139 | 1032 | 0.00 | |||
28 | Bg | 847 | 767 | 0.00 | |||
29 | Bg | 173 | 157 | 0.00 | |||
30 | Bg | 142 | 128 | 0.00 | |||
31 | Bu | 3265 | 2957 | 41.08 | |||
32 | Bu | 3222 | 2918 | 15.34 | |||
33 | Bu | 2624 | 2376 | 69.16 | |||
34 | Bu | 1667 | 1509 | 11.38 | |||
35 | Bu | 1640 | 1485 | 10.33 | |||
36 | Bu | 1489 | 1348 | 61.14 | |||
37 | Bu | 1379 | 1249 | 43.03 | |||
38 | Bu | 1084 | 982 | 5.33 | |||
39 | Bu | 927 | 840 | 10.68 | |||
40 | Bu | 722 | 654 | 17.02 | |||
41 | Bu | 414 | 375 | 14.15 | |||
42 | Bu | 107 | 97 | 5.50 |
A | B | C |
---|---|---|
0.47047 | 0.01824 | 0.01779 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.364 | 3.211 | 0.000 |
S2 | -1.364 | -3.211 | 0.000 |
C3 | 1.433 | 1.313 | 0.000 |
C4 | -1.433 | -1.313 | 0.000 |
C5 | 0.000 | 0.771 | 0.000 |
C6 | 0.000 | -0.771 | 0.000 |
H7 | 2.695 | 3.451 | 0.000 |
H8 | -2.695 | -3.451 | 0.000 |
H9 | -0.523 | 1.137 | 0.876 |
H10 | -0.523 | 1.137 | -0.876 |
H11 | 0.523 | -1.137 | 0.876 |
H12 | 0.523 | -1.137 | -0.876 |
H13 | -1.965 | -1.000 | -0.884 |
H14 | -1.965 | -1.000 | 0.884 |
H15 | 1.965 | 1.000 | -0.884 |
H16 | 1.965 | 1.000 | 0.884 |
S1 | S2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 6.9776 | 1.8993 | 5.3188 | 2.7951 | 4.2096 | 1.3527 | 7.8016 | 2.9380 | 2.9380 | 4.5142 | 4.5142 | 5.4405 | 5.4405 | 2.4562 | 2.4562 | S2 | 6.9776 | 5.3188 | 1.8993 | 4.2096 | 2.7951 | 7.8016 | 1.3527 | 4.5142 | 4.5142 | 2.9380 | 2.9380 | 2.4562 | 2.4562 | 5.4405 | 5.4405 | C3 | 1.8993 | 5.3188 | 3.8868 | 1.5317 | 2.5294 | 2.4832 | 6.3039 | 2.1502 | 2.1502 | 2.7562 | 2.7562 | 4.2046 | 4.2046 | 1.0786 | 1.0786 | C4 | 5.3188 | 1.8993 | 3.8868 | 2.5294 | 1.5317 | 6.3039 | 2.4832 | 2.7562 | 2.7562 | 2.1502 | 2.1502 | 1.0786 | 1.0786 | 4.2046 | 4.2046 | C5 | 2.7951 | 4.2096 | 1.5317 | 2.5294 | 1.5429 | 3.8007 | 5.0096 | 1.0839 | 1.0839 | 2.1638 | 2.1638 | 2.7896 | 2.7896 | 2.1671 | 2.1671 | C6 | 4.2096 | 2.7951 | 2.5294 | 1.5317 | 1.5429 | 5.0096 | 3.8007 | 2.1638 | 2.1638 | 1.0839 | 1.0839 | 2.1671 | 2.1671 | 2.7896 | 2.7896 | H7 | 1.3527 | 7.8016 | 2.4832 | 6.3039 | 3.8007 | 5.0096 | 8.7580 | 4.0598 | 4.0598 | 5.1513 | 5.1513 | 6.5050 | 6.5050 | 2.7063 | 2.7063 | H8 | 7.8016 | 1.3527 | 6.3039 | 2.4832 | 5.0096 | 3.8007 | 8.7580 | 5.1513 | 5.1513 | 4.0598 | 4.0598 | 2.7063 | 2.7063 | 6.5050 | 6.5050 | H9 | 2.9380 | 4.5142 | 2.1502 | 2.7562 | 1.0839 | 2.1638 | 4.0598 | 5.1513 | 1.7529 | 2.5021 | 3.0550 | 3.1217 | 2.5779 | 3.0511 | 2.4919 | H10 | 2.9380 | 4.5142 | 2.1502 | 2.7562 | 1.0839 | 2.1638 | 4.0598 | 5.1513 | 1.7529 | 3.0550 | 2.5021 | 2.5779 | 3.1217 | 2.4919 | 3.0511 | H11 | 4.5142 | 2.9380 | 2.7562 | 2.1502 | 2.1638 | 1.0839 | 5.1513 | 4.0598 | 2.5021 | 3.0550 | 1.7529 | 3.0511 | 2.4919 | 3.1217 | 2.5779 | H12 | 4.5142 | 2.9380 | 2.7562 | 2.1502 | 2.1638 | 1.0839 | 5.1513 | 4.0598 | 3.0550 | 2.5021 | 1.7529 | 2.4919 | 3.0511 | 2.5779 | 3.1217 | H13 | 5.4405 | 2.4562 | 4.2046 | 1.0786 | 2.7896 | 2.1671 | 6.5050 | 2.7063 | 3.1217 | 2.5779 | 3.0511 | 2.4919 | 1.7683 | 4.4102 | 4.7515 | H14 | 5.4405 | 2.4562 | 4.2046 | 1.0786 | 2.7896 | 2.1671 | 6.5050 | 2.7063 | 2.5779 | 3.1217 | 2.4919 | 3.0511 | 1.7683 | 4.7515 | 4.4102 | H15 | 2.4562 | 5.4405 | 1.0786 | 4.2046 | 2.1671 | 2.7896 | 2.7063 | 6.5050 | 3.0511 | 2.4919 | 3.1217 | 2.5779 | 4.4102 | 4.7515 | 1.7683 | H16 | 2.4562 | 5.4405 | 1.0786 | 4.2046 | 2.1671 | 2.7896 | 2.7063 | 6.5050 | 2.4919 | 3.0511 | 2.5779 | 3.1217 | 4.7515 | 4.4102 | 1.7683 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 108.632 | S1 | C3 | H15 | 107.938 | |
S1 | C3 | H16 | 107.938 | S2 | C4 | C6 | 108.632 | |
S2 | C4 | H13 | 107.938 | S2 | C4 | H14 | 107.938 | |
C3 | S1 | H7 | 98.153 | C3 | C5 | C6 | 110.710 | |
C3 | C5 | H9 | 109.397 | C3 | C5 | H10 | 109.397 | |
C4 | S2 | H8 | 98.153 | C4 | C6 | C5 | 110.710 | |
C4 | C6 | H11 | 109.397 | C4 | C6 | H12 | 109.397 | |
C5 | C3 | H15 | 111.053 | C5 | C3 | H16 | 111.053 | |
C5 | C6 | H11 | 109.684 | C5 | C6 | H12 | 109.684 | |
C6 | C4 | H13 | 111.053 | C6 | C4 | H14 | 111.053 | |
C6 | C5 | H9 | 109.684 | C6 | C5 | H10 | 109.684 | |
H9 | C5 | H10 | 107.919 | H11 | C6 | H12 | 107.919 | |
H13 | C4 | H14 | 110.110 | H15 | C3 | H16 | 110.110 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.021 | -0.390 | -0.409 | |
2 | S | 0.021 | -0.390 | -0.421 | |
3 | C | -0.648 | -0.047 | -0.232 | |
4 | C | -0.648 | -0.047 | -0.166 | |
5 | C | -0.414 | 0.029 | -0.097 | |
6 | C | -0.414 | 0.029 | -0.093 | |
7 | H | 0.068 | 0.214 | 0.236 | |
8 | H | 0.068 | 0.214 | 0.236 | |
9 | H | 0.234 | 0.044 | 0.108 | |
10 | H | 0.234 | 0.044 | 0.108 | |
11 | H | 0.234 | 0.044 | 0.105 | |
12 | H | 0.234 | 0.044 | 0.105 | |
13 | H | 0.252 | 0.053 | 0.119 | |
14 | H | 0.252 | 0.053 | 0.119 | |
15 | H | 0.252 | 0.053 | 0.141 | |
16 | H | 0.252 | 0.053 | 0.141 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | 0.000 | 0.000 | 0.000 | 0.000 |
AIM | ||||
ESP | 0.007 | -0.002 | 0.000 | 0.008 |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.328 | 2.534 | 0.000 |
y | 2.534 | 14.361 | 0.000 |
z | 0.000 | 0.000 | 6.760 |
<r2> | 548.510 |
---|---|
(<r2>)1/2 | 23.420 |