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 Os out of place | 1A' |
hartrees | |
---|---|
Energy at 0K | -244.490200 |
Energy at 298.15K | |
HF Energy | -243.743280 |
Nuclear repulsion energy | 124.384517 |
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' | 3242 | 3073 | 1.79 | |||
2 | A' | 3132 | 2969 | 2.05 | |||
3 | A' | 1505 | 1427 | 11.56 | |||
4 | A' | 1453 | 1377 | 0.54 | |||
5 | A' | 1404 | 1331 | 55.69 | |||
6 | A' | 1162 | 1101 | 0.01 | |||
7 | A' | 943 | 894 | 6.55 | |||
8 | A' | 675 | 639 | 22.57 | |||
9 | A' | 595 | 564 | 3.18 | |||
10 | A" | 3267 | 3097 | 0.08 | |||
11 | A" | 1762 | 1670 | 128.94 | |||
12 | A" | 1502 | 1424 | 20.55 | |||
13 | A" | 1147 | 1087 | 3.68 | |||
14 | A" | 486 | 461 | 0.49 | |||
15 | A" | 32 | 30 | 0.02 |
A | B | C |
---|---|---|
0.40499 | 0.35100 | 0.19498 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.002 | -1.324 | 0.000 |
N2 | -0.014 | 0.168 | 0.000 |
H3 | 1.045 | -1.631 | 0.000 |
H4 | -0.495 | -1.662 | 0.902 |
H5 | -0.495 | -1.662 | -0.902 |
O6 | 0.002 | 0.732 | -1.095 |
O7 | 0.002 | 0.732 | 1.095 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4921 | 1.0869 | 1.0839 | 1.0839 | 2.3296 | 2.3296 | N2 | 1.4921 | 2.0872 | 2.0962 | 2.0962 | 1.2322 | 1.2322 | H3 | 1.0869 | 2.0872 | 1.7848 | 1.7848 | 2.8055 | 2.8055 | H4 | 1.0839 | 2.0962 | 1.7848 | 1.8038 | 3.1572 | 2.4528 | H5 | 1.0839 | 2.0962 | 1.7848 | 1.8038 | 2.4528 | 3.1572 | O6 | 2.3296 | 1.2322 | 2.8055 | 3.1572 | 2.4528 | 2.1909 | O7 | 2.3296 | 1.2322 | 2.8055 | 2.4528 | 3.1572 | 2.1909 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 117.231 | C1 | N2 | O7 | 117.231 | |
N2 | C1 | H3 | 107.012 | N2 | C1 | H4 | 107.876 | |
N2 | C1 | H5 | 107.876 | H3 | C1 | H4 | 110.610 | |
H3 | C1 | H5 | 110.610 | H4 | C1 | H5 | 112.620 | |
O6 | N2 | O7 | 125.495 |