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 | -835.698970 |
Energy at 298.15K | |
HF Energy | -835.262674 |
Nuclear repulsion energy | 148.145245 |
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 | 3154 | 3019 | 8.89 | |||
2 | A | 3141 | 3007 | 8.57 | |||
3 | A | 3053 | 2923 | 22.32 | |||
4 | A | 2577 | 2467 | 18.00 | |||
5 | A | 1505 | 1441 | 11.21 | |||
6 | A | 1489 | 1426 | 9.34 | |||
7 | A | 1417 | 1356 | 2.01 | |||
8 | A | 1020 | 977 | 7.33 | |||
9 | A | 1018 | 974 | 11.51 | |||
10 | A | 912 | 873 | 7.14 | |||
11 | A | 733 | 702 | 1.26 | |||
12 | A | 499 | 478 | 0.72 | |||
13 | A | 308 | 295 | 21.94 | |||
14 | A | 247 | 237 | 0.20 | |||
15 | A | 192 | 184 | 0.76 |
A | B | C |
---|---|---|
0.54238 | 0.14600 | 0.12053 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.622 | 0.707 | -0.005 |
S2 | -0.495 | -0.717 | 0.014 |
S3 | 1.356 | 0.241 | -0.088 |
H4 | 1.568 | 0.433 | 1.235 |
H5 | -1.454 | 1.323 | -0.890 |
H6 | -2.639 | 0.302 | -0.036 |
H7 | -1.508 | 1.315 | 0.896 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8160 | 3.0150 | 3.4338 | 1.0920 | 1.0949 | 1.0927 | S2 | 1.8160 | 2.0864 | 2.6588 | 2.4290 | 2.3744 | 2.4356 | S3 | 3.0150 | 2.0864 | 1.3535 | 3.1158 | 3.9954 | 3.2127 | H4 | 3.4338 | 2.6588 | 1.3535 | 3.8005 | 4.3972 | 3.2182 | H5 | 1.0920 | 2.4290 | 3.1158 | 3.8005 | 1.7822 | 1.7872 | H6 | 1.0949 | 2.3744 | 3.9954 | 4.3972 | 1.7822 | 1.7816 | H7 | 1.0927 | 2.4356 | 3.2127 | 3.2182 | 1.7872 | 1.7816 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 100.951 | S2 | C1 | H5 | 110.819 | |
S2 | C1 | H6 | 106.672 | S2 | C1 | H7 | 111.276 | |
S2 | S3 | H4 | 99.009 | H5 | C1 | H6 | 109.158 | |
H5 | C1 | H7 | 109.778 | H6 | C1 | H7 | 109.055 |