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 | -476.047299 |
Energy at 298.15K | -476.050864 |
HF Energy | -475.594731 |
Nuclear repulsion energy | 93.132312 |
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' | 3304 | 3090 | 9.14 | |||
2 | A' | 3250 | 3039 | 2.91 | |||
3 | A' | 3211 | 3003 | 2.64 | |||
4 | A' | 2761 | 2582 | 5.71 | |||
5 | A' | 1698 | 1588 | 33.04 | |||
6 | A' | 1466 | 1371 | 8.62 | |||
7 | A' | 1337 | 1250 | 2.10 | |||
8 | A' | 1103 | 1032 | 24.03 | |||
9 | A' | 920 | 860 | 6.13 | |||
10 | A' | 712 | 666 | 16.08 | |||
11 | A' | 386 | 361 | 3.97 | |||
12 | A" | 980 | 916 | 36.93 | |||
13 | A" | 768 | 718 | 38.45 | |||
14 | A" | 557 | 521 | 9.33 | |||
15 | A" | 214 | 200 | 13.82 |
A | B | C |
---|---|---|
1.67523 | 0.19274 | 0.17285 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.288 | 1.103 | 0.000 |
C2 | 0.000 | 0.772 | 0.000 |
S3 | -0.693 | -0.861 | 0.000 |
H4 | 2.076 | 0.363 | 0.000 |
H5 | 1.581 | 2.142 | 0.000 |
H6 | -0.769 | 1.533 | 0.000 |
H7 | 0.476 | -1.517 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3293 | 2.7889 | 1.0811 | 1.0797 | 2.1006 | 2.7427 | C2 | 1.3293 | 1.7739 | 2.1158 | 2.0919 | 1.0812 | 2.3382 | S3 | 2.7889 | 1.7739 | 3.0272 | 3.7666 | 2.3945 | 1.3404 | H4 | 1.0811 | 2.1158 | 3.0272 | 1.8462 | 3.0756 | 2.4688 | H5 | 1.0797 | 2.0919 | 3.7666 | 1.8462 | 2.4276 | 3.8222 | H6 | 2.1006 | 1.0812 | 2.3945 | 3.0756 | 2.4276 | 3.2938 | H7 | 2.7427 | 2.3382 | 1.3404 | 2.4688 | 3.8222 | 3.2938 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.397 | C1 | C2 | H6 | 120.907 | |
C2 | C1 | H4 | 122.420 | C2 | C1 | H5 | 120.189 | |
C2 | S3 | H7 | 96.321 | S3 | C2 | H6 | 111.697 | |
H4 | C1 | H5 | 117.392 |