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 | -835.639753 |
Energy at 298.15K | |
HF Energy | -835.210431 |
Nuclear repulsion energy | 148.065673 |
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 | 3173 | 3053 | ||||
2 | A | 3159 | 3039 | ||||
3 | A | 3069 | 2952 | ||||
4 | A | 2646 | 2546 | ||||
5 | A | 1522 | 1464 | ||||
6 | A | 1501 | 1444 | ||||
7 | A | 1415 | 1361 | ||||
8 | A | 1019 | 980 | ||||
9 | A | 1016 | 977 | ||||
10 | A | 914 | 879 | ||||
11 | A | 727 | 700 | ||||
12 | A | 510 | 491 | ||||
13 | A | 314 | 302 | ||||
14 | A | 243 | 234 | ||||
15 | A | 173 | 167 |
A | B | C |
---|---|---|
0.54746 | 0.14506 | 0.12014 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.640 | 0.697 | -0.006 |
S2 | -0.486 | -0.714 | 0.015 |
S3 | 1.357 | 0.243 | -0.088 |
H4 | 1.570 | 0.451 | 1.233 |
H5 | -1.481 | 1.317 | -0.894 |
H6 | -2.650 | 0.271 | -0.037 |
H7 | -1.537 | 1.308 | 0.897 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8230 | 3.0320 | 3.4487 | 1.0943 | 1.0972 | 1.0949 | S2 | 1.8230 | 2.0792 | 2.6579 | 2.4372 | 2.3789 | 2.4434 | S3 | 3.0320 | 2.0792 | 1.3540 | 3.1394 | 4.0078 | 3.2374 | H4 | 3.4487 | 2.6579 | 1.3540 | 3.8181 | 4.4107 | 3.2401 | H5 | 1.0943 | 2.4372 | 3.1394 | 3.8181 | 1.7869 | 1.7922 | H6 | 1.0972 | 2.3789 | 4.0078 | 4.4107 | 1.7869 | 1.7853 | H7 | 1.0949 | 2.4434 | 3.2374 | 3.2401 | 1.7922 | 1.7853 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.775 | S2 | C1 | H5 | 110.835 | |
S2 | C1 | H6 | 106.437 | S2 | C1 | H7 | 111.273 | |
S2 | S3 | H4 | 99.282 | H5 | C1 | H6 | 109.248 | |
H5 | C1 | H7 | 109.898 | H6 | C1 | H7 | 109.060 |