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 | CS H in | 1A' |
hartrees | |
---|---|
Energy at 0K | -228.567210 |
Energy at 298.15K | -228.572140 |
HF Energy | -227.790357 |
Nuclear repulsion energy | 119.777184 |
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' | 3812 | 3612 | 63.28 | |||
2 | A' | 3044 | 2884 | 53.64 | |||
3 | A' | 3015 | 2856 | 44.91 | |||
4 | A' | 1825 | 1729 | 105.25 | |||
5 | A' | 1528 | 1448 | 11.34 | |||
6 | A' | 1490 | 1412 | 70.10 | |||
7 | A' | 1422 | 1348 | 16.91 | |||
8 | A' | 1339 | 1269 | 45.24 | |||
9 | A' | 1169 | 1107 | 69.11 | |||
10 | A' | 890 | 843 | 40.36 | |||
11 | A' | 772 | 732 | 11.96 | |||
12 | A' | 308 | 292 | 21.24 | |||
13 | A" | 3069 | 2908 | 23.79 | |||
14 | A" | 1275 | 1208 | 1.57 | |||
15 | A" | 1133 | 1073 | 0.32 | |||
16 | A" | 748 | 709 | 0.16 | |||
17 | A" | 396 | 376 | 80.86 | |||
18 | A" | 188 | 178 | 5.80 |
A | B | C |
---|---|---|
0.61440 | 0.22053 | 0.16733 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | -0.933 | 0.000 |
C2 | -0.928 | 0.275 | 0.000 |
O3 | 1.350 | -0.580 | 0.000 |
O4 | -0.510 | 1.404 | 0.000 |
H5 | 1.344 | 0.380 | 0.000 |
H6 | -0.241 | -1.540 | 0.883 |
H7 | -0.241 | -1.540 | -0.883 |
H8 | -2.013 | 0.057 | 0.000 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5235 | 1.3949 | 2.3927 | 1.8790 | 1.0979 | 1.0979 | 2.2439 | C2 | 1.5235 | 2.4328 | 1.2044 | 2.2746 | 2.1321 | 2.1321 | 1.1071 | O3 | 1.3949 | 2.4328 | 2.7197 | 0.9600 | 2.0565 | 2.0565 | 3.4229 | O4 | 2.3927 | 1.2044 | 2.7197 | 2.1185 | 3.0857 | 3.0857 | 2.0189 | H5 | 1.8790 | 2.2746 | 0.9600 | 2.1185 | 2.6412 | 2.6412 | 3.3731 | H6 | 1.0979 | 2.1321 | 2.0565 | 3.0857 | 2.6412 | 1.7655 | 2.5442 | H7 | 1.0979 | 2.1321 | 2.0565 | 3.0857 | 2.6412 | 1.7655 | 2.5442 | H8 | 2.2439 | 1.1071 | 3.4229 | 2.0189 | 3.3731 | 2.5442 | 2.5442 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 122.163 | C1 | C2 | H8 | 116.181 | |
C1 | O3 | H5 | 104.337 | C2 | C1 | O3 | 112.869 | |
C2 | C1 | H6 | 107.745 | C2 | C1 | H7 | 107.745 | |
O3 | C1 | H6 | 110.606 | O3 | C1 | H7 | 110.606 | |
O4 | C2 | H8 | 121.655 | H6 | C1 | H7 | 107.035 |