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 | -954.259355 |
Energy at 298.15K | -954.269862 |
Nuclear repulsion energy | 332.302654 |
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 | 2978 | 2961 | 0.00 | |||
2 | Ag | 2954 | 2937 | 0.00 | |||
3 | Ag | 2615 | 2600 | 0.00 | |||
4 | Ag | 1415 | 1407 | 0.00 | |||
5 | Ag | 1412 | 1404 | 0.00 | |||
6 | Ag | 1335 | 1328 | 0.00 | |||
7 | Ag | 1208 | 1201 | 0.00 | |||
8 | Ag | 1083 | 1077 | 0.00 | |||
9 | Ag | 1041 | 1035 | 0.00 | |||
10 | Ag | 823 | 818 | 0.00 | |||
11 | Ag | 743 | 739 | 0.00 | |||
12 | Ag | 325 | 323 | 0.00 | |||
13 | Ag | 198 | 197 | 0.00 | |||
14 | Au | 3042 | 3024 | 47.51 | |||
15 | Au | 3008 | 2990 | 9.77 | |||
16 | Au | 1262 | 1255 | 1.23 | |||
17 | Au | 1052 | 1045 | 3.51 | |||
18 | Au | 856 | 851 | 1.89 | |||
19 | Au | 732 | 728 | 4.85 | |||
20 | Au | 205 | 204 | 34.52 | |||
21 | Au | 106 | 106 | 5.30 | |||
22 | Au | 53 | 53 | 3.88 | |||
23 | Bg | 3037 | 3020 | 0.00 | |||
24 | Bg | 2990 | 2972 | 0.00 | |||
25 | Bg | 1274 | 1266 | 0.00 | |||
26 | Bg | 1201 | 1194 | 0.00 | |||
27 | Bg | 992 | 986 | 0.00 | |||
28 | Bg | 758 | 753 | 0.00 | |||
29 | Bg | 203 | 202 | 0.00 | |||
30 | Bg | 133 | 132 | 0.00 | |||
31 | Bu | 2980 | 2963 | 64.88 | |||
32 | Bu | 2960 | 2943 | 14.28 | |||
33 | Bu | 2615 | 2600 | 17.03 | |||
34 | Bu | 1432 | 1423 | 3.09 | |||
35 | Bu | 1410 | 1401 | 1.22 | |||
36 | Bu | 1281 | 1273 | 33.38 | |||
37 | Bu | 1166 | 1159 | 28.95 | |||
38 | Bu | 1036 | 1030 | 0.24 | |||
39 | Bu | 851 | 846 | 1.58 | |||
40 | Bu | 709 | 705 | 4.92 | |||
41 | Bu | 375 | 372 | 4.66 | |||
42 | Bu | 96 | 95 | 2.96 |
A | B | C |
---|---|---|
0.46958 | 0.01849 | 0.01804 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.481 | 3.125 | 0.000 |
S2 | -1.481 | -3.125 | 0.000 |
C3 | 1.481 | 1.274 | 0.000 |
C4 | -1.481 | -1.274 | 0.000 |
C5 | 0.038 | 0.767 | 0.000 |
C6 | -0.038 | -0.767 | 0.000 |
H7 | 2.840 | 3.277 | 0.000 |
H8 | -2.840 | -3.277 | 0.000 |
H9 | -0.494 | 1.169 | 0.891 |
H10 | -0.494 | 1.169 | -0.891 |
H11 | 0.494 | -1.169 | 0.891 |
H12 | 0.494 | -1.169 | -0.891 |
H13 | -2.019 | -0.912 | -0.900 |
H14 | -2.019 | -0.912 | 0.900 |
H15 | 2.019 | 0.912 | -0.900 |
H16 | 2.019 | 0.912 | 0.900 |
S1 | S2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 6.9159 | 1.8504 | 5.3034 | 2.7646 | 4.1775 | 1.3670 | 7.7230 | 2.9186 | 2.9186 | 4.4948 | 4.4948 | 5.4181 | 5.4181 | 2.4487 | 2.4487 | S2 | 6.9159 | 5.3034 | 1.8504 | 4.1775 | 2.7646 | 7.7230 | 1.3670 | 4.4948 | 4.4948 | 2.9186 | 2.9186 | 2.4487 | 2.4487 | 5.4181 | 5.4181 | C3 | 1.8504 | 5.3034 | 3.9076 | 1.5300 | 2.5442 | 2.4196 | 6.2752 | 2.1688 | 2.1688 | 2.7816 | 2.7816 | 4.2239 | 4.2239 | 1.1094 | 1.1094 | C4 | 5.3034 | 1.8504 | 3.9076 | 2.5442 | 1.5300 | 6.2752 | 2.4196 | 2.7816 | 2.7816 | 2.1688 | 2.1688 | 1.1094 | 1.1094 | 4.2239 | 4.2239 | C5 | 2.7646 | 4.1775 | 1.5300 | 2.5442 | 1.5358 | 3.7615 | 4.9627 | 1.1122 | 1.1122 | 2.1791 | 2.1791 | 2.8034 | 2.8034 | 2.1813 | 2.1813 | C6 | 4.1775 | 2.7646 | 2.5442 | 1.5300 | 1.5358 | 4.9627 | 3.7615 | 2.1791 | 2.1791 | 1.1122 | 1.1122 | 2.1813 | 2.1813 | 2.8034 | 2.8034 | H7 | 1.3670 | 7.7230 | 2.4196 | 6.2752 | 3.7615 | 4.9627 | 8.6715 | 4.0430 | 4.0430 | 5.1047 | 5.1047 | 6.4777 | 6.4777 | 2.6597 | 2.6597 | H8 | 7.7230 | 1.3670 | 6.2752 | 2.4196 | 4.9627 | 3.7615 | 8.6715 | 5.1047 | 5.1047 | 4.0430 | 4.0430 | 2.6597 | 2.6597 | 6.4777 | 6.4777 | H9 | 2.9186 | 4.4948 | 2.1688 | 2.7816 | 1.1122 | 2.1791 | 4.0430 | 5.1047 | 1.7816 | 2.5375 | 3.1005 | 3.1405 | 2.5801 | 3.0962 | 2.5261 | H10 | 2.9186 | 4.4948 | 2.1688 | 2.7816 | 1.1122 | 2.1791 | 4.0430 | 5.1047 | 1.7816 | 3.1005 | 2.5375 | 2.5801 | 3.1405 | 2.5261 | 3.0962 | H11 | 4.4948 | 2.9186 | 2.7816 | 2.1688 | 2.1791 | 1.1122 | 5.1047 | 4.0430 | 2.5375 | 3.1005 | 1.7816 | 3.0962 | 2.5261 | 3.1405 | 2.5801 | H12 | 4.4948 | 2.9186 | 2.7816 | 2.1688 | 2.1791 | 1.1122 | 5.1047 | 4.0430 | 3.1005 | 2.5375 | 1.7816 | 2.5261 | 3.0962 | 2.5801 | 3.1405 | H13 | 5.4181 | 2.4487 | 4.2239 | 1.1094 | 2.8034 | 2.1813 | 6.4777 | 2.6597 | 3.1405 | 2.5801 | 3.0962 | 2.5261 | 1.7994 | 4.4314 | 4.7828 | H14 | 5.4181 | 2.4487 | 4.2239 | 1.1094 | 2.8034 | 2.1813 | 6.4777 | 2.6597 | 2.5801 | 3.1405 | 2.5261 | 3.0962 | 1.7994 | 4.7828 | 4.4314 | H15 | 2.4487 | 5.4181 | 1.1094 | 4.2239 | 2.1813 | 2.8034 | 2.6597 | 6.4777 | 3.0962 | 2.5261 | 3.1405 | 2.5801 | 4.4314 | 4.7828 | 1.7994 | H16 | 2.4487 | 5.4181 | 1.1094 | 4.2239 | 2.1813 | 2.8034 | 2.6597 | 6.4777 | 2.5261 | 3.0962 | 2.5801 | 3.1405 | 4.7828 | 4.4314 | 1.7994 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 109.366 | S1 | C3 | H15 | 109.071 | |
S1 | C3 | H16 | 109.071 | S2 | C4 | C6 | 109.366 | |
S2 | C4 | H13 | 109.071 | S2 | C4 | H14 | 109.071 | |
C3 | S1 | H7 | 96.377 | C3 | C5 | C6 | 112.169 | |
C3 | C5 | H9 | 109.313 | C3 | C5 | H10 | 109.313 | |
C4 | S2 | H8 | 96.377 | C4 | C6 | C5 | 112.169 | |
C4 | C6 | H11 | 109.313 | C4 | C6 | H12 | 109.313 | |
C5 | C3 | H15 | 110.455 | C5 | C3 | H16 | 110.455 | |
C5 | C6 | H11 | 109.724 | C5 | C6 | H12 | 109.724 | |
C6 | C4 | H13 | 110.455 | C6 | C4 | H14 | 110.455 | |
C6 | C5 | H9 | 109.724 | C6 | C5 | H10 | 109.724 | |
H9 | C5 | H10 | 106.431 | H11 | C6 | H12 | 106.431 | |
H13 | C4 | H14 | 108.391 | H15 | C3 | H16 | 108.391 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.111 | |||
2 | S | -0.111 | |||
3 | C | -0.141 | |||
4 | C | -0.141 | |||
5 | C | -0.038 | |||
6 | C | -0.038 | |||
7 | H | 0.086 | |||
8 | H | 0.086 | |||
9 | H | 0.039 | |||
10 | H | 0.039 | |||
11 | H | 0.039 | |||
12 | H | 0.039 | |||
13 | H | 0.064 | |||
14 | H | 0.064 | |||
15 | H | 0.064 | |||
16 | H | 0.064 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.206 | 2.782 | 0.000 |
y | 2.782 | 15.392 | 0.000 |
z | 0.000 | 0.000 | 8.248 |
<r2> | 539.997 |
---|---|
(<r2>)1/2 | 23.238 |