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 | -470.404720 |
Energy at 298.15K | -470.408432 |
HF Energy | -470.253375 |
Nuclear repulsion energy | 92.402315 |
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' | 3608 | 3146 | 0.39 | |||
2 | A' | 3505 | 3056 | 2.11 | |||
3 | A' | 3452 | 3010 | 9.81 | |||
4 | A' | 3084 | 2689 | 20.26 | |||
5 | A' | 1787 | 1558 | 6.06 | |||
6 | A' | 1593 | 1389 | 9.93 | |||
7 | A' | 1426 | 1243 | 1.65 | |||
8 | A' | 1224 | 1067 | 18.54 | |||
9 | A' | 1045 | 912 | 2.95 | |||
10 | A' | 820 | 715 | 6.22 | |||
11 | A' | 407 | 355 | 1.93 | |||
12 | A" | 1129 | 984 | 6.07 | |||
13 | A" | 946 | 825 | 14.69 | |||
14 | A" | 638 | 556 | 1.58 | |||
15 | A" | 337 | 294 | 10.53 |
A | B | C |
---|---|---|
1.62422 | 0.19091 | 0.17083 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.315 | 1.084 | 0.000 |
C2 | 0.000 | 0.774 | 0.000 |
S3 | -0.711 | -0.855 | 0.000 |
H4 | 2.098 | 0.314 | 0.000 |
H5 | 1.651 | 2.129 | 0.000 |
H6 | -0.747 | 1.583 | 0.000 |
H7 | 0.479 | -1.495 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3510 | 2.8041 | 1.0985 | 1.0972 | 2.1214 | 2.7107 | C2 | 1.3510 | 1.7772 | 2.1479 | 2.1355 | 1.1014 | 2.3187 | S3 | 2.8041 | 1.7772 | 3.0421 | 3.8051 | 2.4387 | 1.3510 | H4 | 1.0985 | 2.1479 | 3.0421 | 1.8693 | 3.1154 | 2.4269 | H5 | 1.0972 | 2.1355 | 3.8051 | 1.8693 | 2.4589 | 3.8080 | H6 | 2.1214 | 1.1014 | 2.4387 | 3.1154 | 2.4589 | 3.3133 | H7 | 2.7107 | 2.3187 | 1.3510 | 2.4269 | 3.8080 | 3.3133 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 126.840 | C1 | C2 | H6 | 119.428 | |
C2 | C1 | H4 | 122.195 | C2 | C1 | H5 | 121.091 | |
C2 | S3 | H7 | 94.688 | S3 | C2 | H6 | 113.732 | |
H4 | C1 | H5 | 116.714 |