Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -835.644586 |
Energy at 298.15K | |
HF Energy | -835.210893 |
Nuclear repulsion energy | 148.675324 |
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 | 3227 | 3028 | 5.96 | |||
2 | A | 3213 | 3015 | 5.24 | |||
3 | A | 3121 | 2929 | 14.65 | |||
4 | A | 2713 | 2545 | 20.01 | |||
5 | A | 1540 | 1445 | 10.03 | |||
6 | A | 1520 | 1426 | 9.41 | |||
7 | A | 1438 | 1349 | 1.98 | |||
8 | A | 1035 | 971 | 8.82 | |||
9 | A | 1031 | 968 | 6.35 | |||
10 | A | 931 | 873 | 9.68 | |||
11 | A | 750 | 704 | 1.04 | |||
12 | A | 525 | 492 | 0.52 | |||
13 | A | 316 | 296 | 21.17 | |||
14 | A | 249 | 234 | 0.13 | |||
15 | A | 180 | 169 | 0.65 |
A | B | C |
---|---|---|
0.55269 | 0.14619 | 0.12112 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.633 | 0.694 | -0.005 |
S2 | -0.484 | -0.710 | 0.015 |
S3 | 1.352 | 0.242 | -0.088 |
H4 | 1.564 | 0.448 | 1.228 |
H5 | -1.476 | 1.311 | -0.891 |
H6 | -2.640 | 0.270 | -0.038 |
H7 | -1.531 | 1.303 | 0.894 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8141 | 3.0197 | 3.4350 | 1.0903 | 1.0930 | 1.0908 | S2 | 1.8141 | 2.0712 | 2.6470 | 2.4267 | 2.3682 | 2.4332 | S3 | 3.0197 | 2.0712 | 1.3482 | 3.1276 | 3.9919 | 3.2254 | H4 | 3.4350 | 2.6470 | 1.3482 | 3.8040 | 4.3934 | 3.2286 | H5 | 1.0903 | 2.4267 | 3.1276 | 3.8040 | 1.7794 | 1.7855 | H6 | 1.0930 | 2.3682 | 3.9919 | 4.3934 | 1.7794 | 1.7783 | H7 | 1.0908 | 2.4332 | 3.2254 | 3.2286 | 1.7855 | 1.7783 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.810 | S2 | C1 | H5 | 110.869 | |
S2 | C1 | H6 | 106.446 | S2 | C1 | H7 | 111.330 | |
S2 | S3 | H4 | 99.264 | H5 | C1 | H6 | 109.175 | |
H5 | C1 | H7 | 109.893 | H6 | C1 | H7 | 109.034 |