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 | -473.391842 |
Energy at 298.15K | -473.395472 |
HF Energy | -473.152225 |
Nuclear repulsion energy | 90.972854 |
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' | 3274 | 3125 | 7.21 | |||
2 | A' | 3245 | 3097 | 1.33 | |||
3 | A' | 3184 | 3039 | 1.58 | |||
4 | A' | 2468 | 2356 | 20.93 | |||
5 | A' | 1662 | 1587 | 17.16 | |||
6 | A' | 1507 | 1438 | 10.91 | |||
7 | A' | 1352 | 1290 | 4.59 | |||
8 | A' | 1126 | 1075 | 20.54 | |||
9 | A' | 901 | 860 | 12.13 | |||
10 | A' | 633 | 604 | 14.69 | |||
11 | A' | 383 | 366 | 3.62 | |||
12 | A" | 1033 | 986 | 35.79 | |||
13 | A" | 959 | 916 | 47.59 | |||
14 | A" | 616 | 588 | 15.25 | |||
15 | A" | 226 | 215 | 28.56 |
A | B | C |
---|---|---|
1.60395 | 0.18307 | 0.16432 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.296 | 1.144 | 0.000 |
C2 | 0.000 | 0.816 | 0.000 |
S3 | -0.699 | -0.897 | 0.000 |
H4 | 2.087 | 0.400 | 0.000 |
H5 | 1.603 | 2.184 | 0.000 |
H6 | -0.789 | 1.558 | 0.000 |
H7 | 0.507 | -1.552 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3372 | 2.8539 | 1.0858 | 1.0851 | 2.1265 | 2.8093 | C2 | 1.3372 | 1.8494 | 2.1284 | 2.1082 | 1.0836 | 2.4217 | S3 | 2.8539 | 1.8494 | 3.0735 | 3.8463 | 2.4560 | 1.3731 | H4 | 1.0858 | 2.1284 | 3.0735 | 1.8490 | 3.1011 | 2.5118 | H5 | 1.0851 | 2.1082 | 3.8463 | 1.8490 | 2.4734 | 3.8943 | H6 | 2.1265 | 1.0836 | 2.4560 | 3.1011 | 2.4734 | 3.3697 | H7 | 2.8093 | 2.4217 | 1.3731 | 2.5118 | 3.8943 | 3.3697 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 126.420 | C1 | C2 | H6 | 122.560 | |
C2 | C1 | H4 | 122.561 | C2 | C1 | H5 | 120.639 | |
C2 | S3 | H7 | 96.320 | S3 | C2 | H6 | 111.020 | |
H4 | C1 | H5 | 116.801 |