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 | -169.434610 |
Energy at 298.15K | -169.438982 |
HF Energy | -168.867311 |
Nuclear repulsion energy | 74.325887 |
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 | 3405 | 3280 | ||||
2 | A | 3206 | 3088 | ||||
3 | A | 3107 | 2993 | ||||
4 | A | 1569 | 1512 | ||||
5 | A | 1341 | 1292 | ||||
6 | A | 1267 | 1221 | ||||
7 | A | 1245 | 1199 | ||||
8 | A | 1233 | 1187 | ||||
9 | A | 1097 | 1056 | ||||
10 | A | 980 | 944 | ||||
11 | A | 893 | 860 | ||||
12 | A | 710 | 684 |
A | B | C |
---|---|---|
0.88040 | 0.80080 | 0.48122 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.671 | -0.368 | 0.017 |
N2 | -0.762 | -0.418 | -0.161 |
O3 | 0.015 | 0.871 | 0.019 |
H4 | 1.098 | -0.681 | 0.968 |
H5 | 1.258 | -0.598 | -0.868 |
H6 | -1.167 | -0.557 | 0.771 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4445 | 1.4021 | 1.0886 | 1.0861 | 1.9955 | N2 | 1.4445 | 1.5156 | 2.1919 | 2.1474 | 1.0258 | O3 | 1.4021 | 1.5156 | 2.1168 | 2.1189 | 2.0005 | H4 | 1.0886 | 2.1919 | 2.1168 | 1.8442 | 2.2773 | H5 | 1.0861 | 2.1474 | 2.1189 | 1.8442 | 2.9269 | H6 | 1.9955 | 1.0258 | 2.0005 | 2.2773 | 2.9269 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.486 | C1 | N2 | H6 | 106.527 | |
C1 | O3 | N2 | 59.199 | N2 | C1 | O3 | 64.315 | |
N2 | C1 | H4 | 119.170 | N2 | C1 | H5 | 115.383 | |
O3 | C1 | H4 | 115.828 | O3 | C1 | H5 | 116.192 | |
O3 | N2 | H6 | 102.121 | H4 | C1 | H5 | 115.998 |