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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -476.152882 |
Energy at 298.15K | -476.156572 |
HF Energy | -475.611427 |
Nuclear repulsion energy | 93.307171 |
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' | 3264 | 3072 | 6.41 | |||
2 | A' | 3206 | 3018 | 2.51 | |||
3 | A' | 3172 | 2986 | 2.22 | |||
4 | A' | 2725 | 2565 | 1.96 | |||
5 | A' | 1681 | 1582 | 30.40 | |||
6 | A' | 1450 | 1364 | 7.75 | |||
7 | A' | 1321 | 1244 | 2.12 | |||
8 | A' | 1097 | 1033 | 19.44 | |||
9 | A' | 909 | 855 | 4.68 | |||
10 | A' | 714 | 672 | 14.32 | |||
11 | A' | 378 | 355 | 3.80 | |||
12 | A" | 1006 | 947 | 21.25 | |||
13 | A" | 910 | 856 | 40.51 | |||
14 | A" | 606 | 570 | 12.84 | |||
15 | A" | 256 | 241 | 12.47 |
A | B | C |
---|---|---|
1.67792 | 0.19368 | 0.17364 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.290 | 1.097 | 0.000 |
C2 | 0.000 | 0.767 | 0.000 |
S3 | -0.694 | -0.855 | 0.000 |
H4 | 2.075 | 0.353 | 0.000 |
H5 | 1.583 | 2.137 | 0.000 |
H6 | -0.765 | 1.532 | 0.000 |
H7 | 0.469 | -1.520 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3320 | 2.7837 | 1.0814 | 1.0802 | 2.1010 | 2.7433 | C2 | 1.3320 | 1.7644 | 2.1161 | 2.0936 | 1.0820 | 2.3350 | S3 | 2.7837 | 1.7644 | 3.0214 | 3.7600 | 2.3884 | 1.3399 | H4 | 1.0814 | 2.1161 | 3.0214 | 1.8502 | 3.0753 | 2.4677 | H5 | 1.0802 | 2.0936 | 3.7600 | 1.8502 | 2.4250 | 3.8231 | H6 | 2.1010 | 1.0820 | 2.3884 | 3.0753 | 2.4250 | 3.2926 | H7 | 2.7433 | 2.3350 | 1.3399 | 2.4677 | 3.8231 | 3.2926 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.509 | C1 | C2 | H6 | 120.648 | |
C2 | C1 | H4 | 122.184 | C2 | C1 | H5 | 120.081 | |
C2 | S3 | H7 | 96.603 | S3 | C2 | H6 | 111.843 | |
H4 | C1 | H5 | 117.734 |