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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -476.150255 |
Energy at 298.15K | -476.153940 |
HF Energy | -475.608932 |
Nuclear repulsion energy | 93.453840 |
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' | 3267 | 3267 | 6.16 | |||
2 | A' | 3207 | 3207 | 2.17 | |||
3 | A' | 3175 | 3175 | 2.20 | |||
4 | A' | 2736 | 2736 | 1.52 | |||
5 | A' | 1680 | 1680 | 31.25 | |||
6 | A' | 1453 | 1453 | 7.65 | |||
7 | A' | 1324 | 1324 | 1.69 | |||
8 | A' | 1100 | 1100 | 20.38 | |||
9 | A' | 912 | 912 | 4.77 | |||
10 | A' | 715 | 715 | 14.41 | |||
11 | A' | 379 | 379 | 3.82 | |||
12 | A" | 1004 | 1004 | 22.03 | |||
13 | A" | 905 | 905 | 39.00 | |||
14 | A" | 607 | 607 | 14.10 | |||
15 | A" | 256 | 256 | 11.53 |
A | B | C |
---|---|---|
1.68222 | 0.19434 | 0.17422 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.291 | 1.093 | 0.000 |
C2 | 0.000 | 0.764 | 0.000 |
S3 | -0.694 | -0.852 | 0.000 |
H4 | 2.075 | 0.349 | 0.000 |
H5 | 1.585 | 2.132 | 0.000 |
H6 | -0.763 | 1.531 | 0.000 |
H7 | 0.464 | -1.520 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3324 | 2.7796 | 1.0812 | 1.0800 | 2.1004 | 2.7408 | C2 | 1.3324 | 1.7588 | 2.1161 | 2.0945 | 1.0821 | 2.3300 | S3 | 2.7796 | 1.7588 | 3.0184 | 3.7557 | 2.3841 | 1.3364 | H4 | 1.0812 | 2.1161 | 3.0184 | 1.8496 | 3.0746 | 2.4673 | H5 | 1.0800 | 2.0945 | 3.7557 | 1.8496 | 2.4246 | 3.8205 | H6 | 2.1004 | 1.0821 | 2.3841 | 3.0746 | 2.4246 | 3.2880 | H7 | 2.7408 | 2.3300 | 1.3364 | 2.4673 | 3.8205 | 3.2880 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.565 | C1 | C2 | H6 | 120.541 | |
C2 | C1 | H4 | 122.160 | C2 | C1 | H5 | 120.141 | |
C2 | S3 | H7 | 96.714 | S3 | C2 | H6 | 111.894 | |
H4 | C1 | H5 | 117.698 |