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 | -169.333126 |
Energy at 298.15K | -169.337517 |
HF Energy | -168.817973 |
Nuclear repulsion energy | 74.316594 |
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 | 3496 | 3283 | 1.37 | |||
2 | A | 3300 | 3099 | 17.60 | |||
3 | A | 3188 | 2994 | 23.51 | |||
4 | A | 1591 | 1494 | 2.87 | |||
5 | A | 1358 | 1276 | 17.58 | |||
6 | A | 1279 | 1201 | 26.91 | |||
7 | A | 1257 | 1180 | 13.98 | |||
8 | A | 1243 | 1168 | 5.86 | |||
9 | A | 1103 | 1036 | 13.22 | |||
10 | A | 990 | 930 | 21.20 | |||
11 | A | 918 | 862 | 33.60 | |||
12 | A | 740 | 695 | 2.85 |
A | B | C |
---|---|---|
0.87592 | 0.80444 | 0.48070 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.678 | -0.357 | 0.018 |
N2 | -0.747 | -0.438 | -0.159 |
O3 | -0.008 | 0.875 | 0.017 |
H4 | 1.117 | -0.645 | 0.966 |
H5 | 1.265 | -0.571 | -0.865 |
H6 | -1.157 | -0.575 | 0.768 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4388 | 1.4105 | 1.0843 | 1.0818 | 1.9949 | N2 | 1.4388 | 1.5166 | 2.1878 | 2.1372 | 1.0231 | O3 | 1.4105 | 1.5166 | 2.1162 | 2.1191 | 1.9965 | H4 | 1.0843 | 2.1878 | 2.1162 | 1.8394 | 2.2843 | H5 | 1.0818 | 2.1372 | 2.1191 | 1.8394 | 2.9220 | H6 | 1.9949 | 1.0231 | 1.9965 | 2.2843 | 2.9220 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.943 | C1 | N2 | H6 | 107.044 | |
C1 | O3 | N2 | 58.749 | N2 | C1 | O3 | 64.309 | |
N2 | C1 | H4 | 119.599 | N2 | C1 | H5 | 115.236 | |
O3 | C1 | H4 | 115.419 | O3 | C1 | H5 | 115.852 | |
O3 | N2 | H6 | 101.889 | H4 | C1 | H5 | 116.254 |