Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -169.694402 |
Energy at 298.15K | |
HF Energy | -169.509505 |
Nuclear repulsion energy | 70.327346 |
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' | 3169 | 3169 | 13.46 | |||
2 | A' | 3055 | 3055 | 3.57 | |||
3 | A' | 1617 | 1617 | 51.24 | |||
4 | A' | 1486 | 1486 | 28.89 | |||
5 | A' | 1403 | 1403 | 29.37 | |||
6 | A' | 1173 | 1173 | 18.82 | |||
7 | A' | 864 | 864 | 20.35 | |||
8 | A' | 585 | 585 | 1.45 | |||
9 | A" | 3147 | 3147 | 6.58 | |||
10 | A" | 1485 | 1485 | 13.37 | |||
11 | A" | 997 | 997 | 3.28 | |||
12 | A" | 148 | 148 | 1.55 |
A | B | C |
---|---|---|
2.03640 | 0.38304 | 0.34297 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.949 | -0.568 | 0.000 |
N2 | 0.000 | 0.572 | 0.000 |
O3 | 1.159 | 0.229 | 0.000 |
H4 | -0.418 | -1.521 | 0.000 |
H5 | -1.582 | -0.454 | 0.882 |
H6 | -1.582 | -0.454 | -0.882 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4837 | 2.2536 | 1.0903 | 1.0917 | 1.0917 | N2 | 1.4837 | 1.2090 | 2.1349 | 2.0815 | 2.0815 | O3 | 2.2536 | 1.2090 | 2.3560 | 2.9591 | 2.9591 | H4 | 1.0903 | 2.1349 | 2.3560 | 1.8085 | 1.8085 | H5 | 1.0917 | 2.0815 | 2.9591 | 1.8085 | 1.7641 | H6 | 1.0917 | 2.0815 | 2.9591 | 1.8085 | 1.7641 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 113.234 | N2 | C1 | H4 | 111.152 | |
N2 | C1 | H5 | 106.854 | N2 | C1 | H6 | 106.854 | |
H4 | C1 | H5 | 111.951 | H4 | C1 | H6 | 111.951 | |
H5 | C1 | H6 | 107.789 |