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 | -169.400174 |
Energy at 298.15K | -169.404522 |
HF Energy | -168.834323 |
Nuclear repulsion energy | 73.662455 |
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 | 3376 | 3250 | ||||
2 | A | 3192 | 3073 | ||||
3 | A | 3091 | 2975 | ||||
4 | A | 1523 | 1466 | ||||
5 | A | 1344 | 1293 | ||||
6 | A | 1244 | 1197 | ||||
7 | A | 1225 | 1179 | ||||
8 | A | 1205 | 1160 | ||||
9 | A | 1073 | 1033 | ||||
10 | A | 962 | 926 | ||||
11 | A | 886 | 853 | ||||
12 | A | 684 | 659 |
A | B | C |
---|---|---|
0.86598 | 0.78521 | 0.47288 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.669 | -0.381 | 0.017 |
N2 | -0.774 | -0.414 | -0.161 |
O3 | 0.028 | 0.880 | 0.018 |
H4 | 1.100 | -0.695 | 0.979 |
H5 | 1.255 | -0.620 | -0.879 |
H6 | -1.179 | -0.537 | 0.781 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4543 | 1.4149 | 1.0998 | 1.0978 | 2.0060 | N2 | 1.4543 | 1.5331 | 2.2118 | 2.1623 | 1.0333 | O3 | 1.4149 | 1.5331 | 2.1342 | 2.1360 | 2.0119 | H4 | 1.0998 | 2.2118 | 2.1342 | 1.8666 | 2.2936 | H5 | 1.0978 | 2.1623 | 2.1360 | 1.8666 | 2.9482 | H6 | 2.0060 | 1.0333 | 2.0119 | 2.2936 | 2.9482 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.467 | C1 | N2 | H6 | 106.256 | |
C1 | O3 | N2 | 58.954 | N2 | C1 | O3 | 64.579 | |
N2 | C1 | H4 | 119.342 | N2 | C1 | H5 | 115.119 | |
O3 | C1 | H4 | 115.570 | O3 | C1 | H5 | 115.871 | |
O3 | N2 | H6 | 101.460 | H4 | C1 | H5 | 116.296 |