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 | -475.955510 |
Energy at 298.15K | -475.959220 |
HF Energy | -475.578007 |
Nuclear repulsion energy | 93.389429 |
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' | 3318 | 3082 | 10.23 | |||
2 | A' | 3261 | 3030 | 3.86 | |||
3 | A' | 3225 | 2996 | 3.07 | |||
4 | A' | 2723 | 2530 | 7.76 | |||
5 | A' | 1736 | 1613 | 33.44 | |||
6 | A' | 1487 | 1381 | 8.07 | |||
7 | A' | 1364 | 1267 | 1.23 | |||
8 | A' | 1136 | 1056 | 29.39 | |||
9 | A' | 948 | 881 | 7.40 | |||
10 | A' | 735 | 683 | 16.55 | |||
11 | A' | 395 | 367 | 4.37 | |||
12 | A" | 1028 | 955 | 29.90 | |||
13 | A" | 917 | 852 | 50.69 | |||
14 | A" | 616 | 573 | 16.69 | |||
15 | A" | 239 | 222 | 20.86 |
A | B | C |
---|---|---|
1.69044 | 0.19376 | 0.17384 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.284 | 1.103 | 0.000 |
C2 | 0.000 | 0.764 | 0.000 |
S3 | -0.691 | -0.857 | 0.000 |
H4 | 2.080 | 0.370 | 0.000 |
H5 | 1.572 | 2.144 | 0.000 |
H6 | -0.770 | 1.525 | 0.000 |
H7 | 0.471 | -1.526 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3281 | 2.7823 | 1.0821 | 1.0806 | 2.0970 | 2.7514 | C2 | 1.3281 | 1.7618 | 2.1174 | 2.0919 | 1.0827 | 2.3374 | S3 | 2.7823 | 1.7618 | 3.0308 | 3.7586 | 2.3831 | 1.3406 | H4 | 1.0821 | 2.1174 | 3.0308 | 1.8459 | 3.0754 | 2.4869 | H5 | 1.0806 | 2.0919 | 3.7586 | 1.8459 | 2.4220 | 3.8317 | H6 | 2.0970 | 1.0827 | 2.3831 | 3.0754 | 2.4220 | 3.2933 | H7 | 2.7514 | 2.3374 | 1.3406 | 2.4869 | 3.8317 | 3.2933 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.879 | C1 | C2 | H6 | 120.537 | |
C2 | C1 | H4 | 122.593 | C2 | C1 | H5 | 120.212 | |
C2 | S3 | H7 | 96.836 | S3 | C2 | H6 | 111.584 | |
H4 | C1 | H5 | 117.195 |