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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -835.728378 |
Energy at 298.15K | |
HF Energy | -835.252023 |
Nuclear repulsion energy | 140.788733 |
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 | 3111 | 3111 | 12.89 | |||
2 | A | 2745 | 2745 | 2.64 | |||
3 | A | 1459 | 1459 | 0.41 | |||
4 | A | 1210 | 1210 | 0.63 | |||
5 | A | 914 | 914 | 3.67 | |||
6 | A | 648 | 648 | 2.71 | |||
7 | A | 301 | 301 | 13.30 | |||
8 | A | 233 | 233 | 5.20 | |||
9 | B | 3174 | 3174 | 2.08 | |||
10 | B | 2744 | 2744 | 5.32 | |||
11 | B | 1271 | 1271 | 25.11 | |||
12 | B | 1018 | 1018 | 17.82 | |||
13 | B | 789 | 789 | 19.44 | |||
14 | B | 719 | 719 | 0.68 | |||
15 | B | 261 | 261 | 38.01 |
A | B | C |
---|---|---|
0.87599 | 0.10430 | 0.09756 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.784 |
S2 | 0.000 | 1.553 | -0.181 |
S3 | 0.000 | -1.553 | -0.181 |
H4 | 0.888 | -0.056 | 1.433 |
H5 | -0.888 | 0.056 | 1.433 |
H6 | 1.113 | 1.271 | -0.892 |
H7 | -1.113 | -1.271 | -0.892 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8288 | 1.8288 | 1.1015 | 1.1015 | 2.3797 | 2.3797 | S2 | 1.8288 | 3.1066 | 2.4462 | 2.3743 | 1.3505 | 3.1176 | S3 | 1.8288 | 3.1066 | 2.3743 | 2.4462 | 3.1176 | 1.3505 | H4 | 1.1015 | 2.4462 | 2.3743 | 1.7803 | 2.6861 | 3.2996 | H5 | 1.1015 | 2.3743 | 2.4462 | 1.7803 | 3.2996 | 2.6861 | H6 | 2.3797 | 1.3505 | 3.1176 | 2.6861 | 3.2996 | 3.3785 | H7 | 2.3797 | 3.1176 | 1.3505 | 3.2996 | 2.6861 | 3.3785 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 95.744 | C1 | S3 | H7 | 95.744 | |
S2 | C1 | S3 | 116.281 | S2 | C1 | H4 | 110.725 | |
S2 | C1 | H5 | 105.540 | S3 | C1 | H4 | 105.540 | |
S3 | C1 | H5 | 110.725 | H4 | C1 | H5 | 107.827 |