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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -169.635257 |
Energy at 298.15K | -169.639638 |
HF Energy | -169.464146 |
Nuclear repulsion energy | 74.436392 |
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 | 3452 | 3283 | 1.56 | |||
2 | A | 3236 | 3077 | 21.29 | |||
3 | A | 3133 | 2980 | 28.52 | |||
4 | A | 1570 | 1493 | 3.05 | |||
5 | A | 1353 | 1287 | 18.58 | |||
6 | A | 1275 | 1213 | 36.59 | |||
7 | A | 1256 | 1194 | 9.96 | |||
8 | A | 1231 | 1171 | 2.61 | |||
9 | A | 1095 | 1042 | 11.67 | |||
10 | A | 979 | 931 | 20.00 | |||
11 | A | 900 | 855 | 35.41 | |||
12 | A | 736 | 700 | 5.43 |
A | B | C |
---|---|---|
0.87831 | 0.80781 | 0.48265 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.681 | -0.350 | 0.018 |
N2 | -0.743 | -0.440 | -0.160 |
O3 | -0.015 | 0.871 | 0.018 |
H4 | 1.124 | -0.639 | 0.968 |
H5 | 1.275 | -0.560 | -0.866 |
H6 | -1.160 | -0.587 | 0.764 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4380 | 1.4057 | 1.0876 | 1.0853 | 2.0007 | N2 | 1.4380 | 1.5099 | 2.1904 | 2.1414 | 1.0241 | O3 | 1.4057 | 1.5099 | 2.1166 | 2.1197 | 1.9979 | H4 | 1.0876 | 2.1904 | 2.1166 | 1.8424 | 2.2939 | H5 | 1.0853 | 2.1414 | 2.1197 | 1.8424 | 2.9305 | H6 | 2.0007 | 1.0241 | 1.9979 | 2.2939 | 2.9305 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.896 | C1 | N2 | H6 | 107.514 | |
C1 | O3 | N2 | 58.975 | N2 | C1 | O3 | 64.129 | |
N2 | C1 | H4 | 119.644 | N2 | C1 | H5 | 115.421 | |
O3 | C1 | H4 | 115.595 | O3 | C1 | H5 | 116.038 | |
O3 | N2 | H6 | 102.381 | H4 | C1 | H5 | 115.962 |