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 | -476.569503 |
Energy at 298.15K | |
HF Energy | -476.422241 |
Nuclear repulsion energy | 92.661821 |
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' | 3269 | 3146 | 5.97 | |||
2 | A' | 3205 | 3084 | 1.79 | |||
3 | A' | 3170 | 3051 | 1.94 | |||
4 | A' | 2694 | 2593 | 1.34 | |||
5 | A' | 1648 | 1586 | 49.63 | |||
6 | A' | 1424 | 1371 | 9.36 | |||
7 | A' | 1302 | 1253 | 1.46 | |||
8 | A' | 1080 | 1039 | 21.87 | |||
9 | A' | 890 | 857 | 4.11 | |||
10 | A' | 700 | 674 | 19.51 | |||
11 | A' | 378 | 364 | 3.81 | |||
12 | A" | 983 | 945 | 22.10 | |||
13 | A" | 900 | 866 | 41.27 | |||
14 | A" | 603 | 581 | 16.28 | |||
15 | A" | 269 | 259 | 11.11 |
A | B | C |
---|---|---|
1.66123 | 0.19087 | 0.17120 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.298 | 1.110 | 0.000 |
C2 | 0.000 | 0.768 | 0.000 |
S3 | -0.697 | -0.862 | 0.000 |
H4 | 2.097 | 0.368 | 0.000 |
H5 | 1.583 | 2.161 | 0.000 |
H6 | -0.779 | 1.532 | 0.000 |
H7 | 0.472 | -1.543 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3419 | 2.8047 | 1.0901 | 1.0891 | 2.1197 | 2.7784 | C2 | 1.3419 | 1.7727 | 2.1347 | 2.1082 | 1.0916 | 2.3589 | S3 | 2.8047 | 1.7727 | 3.0530 | 3.7860 | 2.3953 | 1.3534 | H4 | 1.0901 | 2.1347 | 3.0530 | 1.8648 | 3.1029 | 2.5089 | H5 | 1.0891 | 2.1082 | 3.7860 | 1.8648 | 2.4443 | 3.8670 | H6 | 2.1197 | 1.0916 | 2.3953 | 3.1029 | 2.4443 | 3.3203 | H7 | 2.7784 | 2.3589 | 1.3534 | 2.5089 | 3.8670 | 3.3203 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.913 | C1 | C2 | H6 | 120.821 | |
C2 | C1 | H4 | 122.404 | C2 | C1 | H5 | 119.910 | |
C2 | S3 | H7 | 97.071 | S3 | C2 | H6 | 111.266 | |
H4 | C1 | H5 | 117.686 |