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 | -169.354144 |
Energy at 298.15K | -169.358553 |
HF Energy | -168.847281 |
Nuclear repulsion energy | 74.730925 |
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 | 3470 | 3298 | 1.59 | |||
2 | A | 3248 | 3087 | 26.18 | |||
3 | A | 3138 | 2982 | 27.67 | |||
4 | A | 1579 | 1501 | 1.31 | |||
5 | A | 1395 | 1326 | 26.24 | |||
6 | A | 1292 | 1228 | 33.19 | |||
7 | A | 1279 | 1215 | 9.60 | |||
8 | A | 1233 | 1172 | 2.69 | |||
9 | A | 1112 | 1057 | 12.99 | |||
10 | A | 995 | 946 | 18.71 | |||
11 | A | 928 | 882 | 30.48 | |||
12 | A | 764 | 726 | 2.62 |
A | B | C |
---|---|---|
0.88365 | 0.81560 | 0.48724 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.687 | -0.336 | 0.017 |
N2 | -0.734 | -0.446 | -0.160 |
O3 | -0.032 | 0.864 | 0.020 |
H4 | 1.132 | -0.621 | 0.970 |
H5 | 1.282 | -0.534 | -0.870 |
H6 | -1.143 | -0.613 | 0.761 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4369 | 1.3989 | 1.0888 | 1.0862 | 1.9954 | N2 | 1.4369 | 1.4971 | 2.1884 | 2.1394 | 1.0218 | O3 | 1.3989 | 1.4971 | 2.1115 | 2.1148 | 1.9913 | H4 | 1.0888 | 2.1884 | 2.1115 | 1.8478 | 2.2844 | H5 | 1.0862 | 2.1394 | 2.1148 | 1.8478 | 2.9238 | H6 | 1.9954 | 1.0218 | 1.9913 | 2.2844 | 2.9238 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.906 | C1 | N2 | H6 | 107.284 | |
C1 | O3 | N2 | 59.381 | N2 | C1 | O3 | 63.713 | |
N2 | C1 | H4 | 119.452 | N2 | C1 | H5 | 115.267 | |
O3 | C1 | H4 | 115.594 | O3 | C1 | H5 | 116.076 | |
O3 | N2 | H6 | 102.836 | H4 | C1 | H5 | 116.330 |