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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -476.084386 |
Energy at 298.15K | -476.088228 |
HF Energy | -475.568777 |
Nuclear repulsion energy | 93.184111 |
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' | 3239 | 3044 | 2.50 | |||
2 | A' | 3152 | 2963 | 13.24 | |||
3 | A' | 3101 | 2915 | 1.51 | |||
4 | A' | 1520 | 1428 | 4.58 | |||
5 | A' | 1416 | 1331 | 25.94 | |||
6 | A' | 1399 | 1315 | 39.62 | |||
7 | A' | 1209 | 1136 | 16.82 | |||
8 | A' | 1101 | 1035 | 2.69 | |||
9 | A' | 854 | 803 | 3.01 | |||
10 | A' | 400 | 376 | 1.51 | |||
11 | A" | 3180 | 2989 | 2.55 | |||
12 | A" | 1513 | 1422 | 8.59 | |||
13 | A" | 1064 | 1000 | 2.76 | |||
14 | A" | 781 | 734 | 13.93 | |||
15 | A" | 180 | 169 | 0.12 |
A | B | C |
---|---|---|
1.64264 | 0.19253 | 0.17794 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.620 | 0.000 |
C2 | -1.488 | 0.701 | 0.000 |
S3 | 0.876 | -0.734 | 0.000 |
H4 | 0.511 | 1.584 | 0.000 |
H5 | -1.939 | -0.287 | 0.000 |
H6 | -1.827 | 1.259 | 0.875 |
H7 | -1.827 | 1.259 | -0.875 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4900 | 1.6127 | 1.0908 | 2.1412 | 2.1238 | 2.1238 | C2 | 1.4900 | 2.7647 | 2.1851 | 1.0862 | 1.0919 | 1.0919 | S3 | 1.6127 | 2.7647 | 2.3467 | 2.8500 | 3.4698 | 3.4698 | H4 | 1.0908 | 2.1851 | 2.3467 | 3.0830 | 2.5170 | 2.5170 | H5 | 2.1412 | 1.0862 | 2.8500 | 3.0830 | 1.7802 | 1.7802 | H6 | 2.1238 | 1.0919 | 3.4698 | 2.5170 | 1.7802 | 1.7503 | H7 | 2.1238 | 1.0919 | 3.4698 | 2.5170 | 1.7802 | 1.7503 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 111.469 | C1 | C2 | H6 | 109.726 | |
C1 | C2 | H7 | 109.726 | C2 | C1 | S3 | 125.972 | |
C2 | C1 | H4 | 114.826 | S3 | C1 | H4 | 119.202 | |
H5 | C2 | H6 | 109.627 | H5 | C2 | H7 | 109.627 | |
H6 | C2 | H7 | 106.541 |