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 | -169.348155 |
Energy at 298.15K | -169.352068 |
HF Energy | -168.857388 |
Nuclear repulsion energy |
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' | 3847 | 3664 | 101.35 | |||
2 | A' | 3312 | 3155 | 3.35 | |||
3 | A' | 3165 | 3015 | 3.10 | |||
4 | A' | 1677 | 1597 | 3.46 | |||
5 | A' | 1452 | 1383 | 14.88 | |||
6 | A' | 1352 | 1288 | 74.77 | |||
7 | A' | 1181 | 1125 | 10.49 | |||
8 | A' | 943 | 898 | 97.88 | |||
9 | A' | 530 | 504 | 5.82 | |||
10 | A" | 954 | 909 | 33.80 | |||
11 | A" | 806 | 767 | 5.55 | |||
12 | A" | 418 | 398 | 129.08 |
A | B | C |
---|---|---|
2.23045 | 0.39590 | 0.33622 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.142 | -0.052 | 0.000 |
N2 | 0.000 | 0.545 | 0.000 |
O3 | -1.037 | -0.392 | 0.000 |
H4 | 1.234 | -1.146 | 0.000 |
H5 | 2.024 | 0.592 | 0.000 |
H6 | -1.815 | 0.182 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2886 | 2.2049 | 1.0984 | 1.0922 | 2.9664 | N2 | 1.2886 | 1.3976 | 2.0940 | 2.0244 | 1.8513 | O3 | 2.2049 | 1.3976 | 2.3927 | 3.2149 | 0.9673 | H4 | 1.0984 | 2.0940 | 2.3927 | 1.9097 | 3.3260 | H5 | 1.0922 | 2.0244 | 3.2149 | 1.9097 | 3.8610 | H6 | 2.9664 | 1.8513 | 0.9673 | 3.3260 | 3.8610 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 110.268 | N2 | C1 | H4 | 122.420 | |
N2 | C1 | H5 | 116.247 | N2 | O3 | H6 | 101.481 | |
H4 | C1 | H5 | 121.333 |