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 | -169.339249 |
Energy at 298.15K | -169.343659 |
HF Energy | -168.822779 |
Nuclear repulsion energy | 74.553311 |
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 | 3413 | 3233 | 2.47 | |||
2 | A | 3212 | 3043 | 32.14 | |||
3 | A | 3117 | 2952 | 28.60 | |||
4 | A | 1555 | 1473 | 4.16 | |||
5 | A | 1379 | 1307 | 22.33 | |||
6 | A | 1304 | 1235 | 29.10 | |||
7 | A | 1270 | 1203 | 10.74 | |||
8 | A | 1232 | 1168 | 1.72 | |||
9 | A | 1100 | 1042 | 9.55 | |||
10 | A | 977 | 926 | 16.41 | |||
11 | A | 939 | 889 | 27.00 | |||
12 | A | 763 | 723 | 3.74 |
A | B | C |
---|---|---|
0.88027 | 0.81123 | 0.48598 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.693 | -0.323 | 0.016 |
N2 | -0.732 | -0.456 | -0.163 |
O3 | -0.046 | 0.862 | 0.021 |
H4 | 1.151 | -0.618 | 0.972 |
H5 | 1.304 | -0.519 | -0.876 |
H6 | -1.125 | -0.632 | 0.776 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4426 | 1.3961 | 1.1004 | 1.0983 | 1.9942 | N2 | 1.4426 | 1.4967 | 2.2049 | 2.1576 | 1.0327 | O3 | 1.3961 | 1.4967 | 2.1272 | 2.1285 | 1.9907 | H4 | 1.1004 | 2.2049 | 2.1272 | 1.8570 | 2.2843 | H5 | 1.0983 | 2.1576 | 2.1285 | 1.8570 | 2.9388 | H6 | 1.9942 | 1.0327 | 1.9907 | 2.2843 | 2.9388 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.680 | C1 | N2 | H6 | 106.164 | |
C1 | O3 | N2 | 59.704 | N2 | C1 | O3 | 63.616 | |
N2 | C1 | H4 | 119.631 | N2 | C1 | H5 | 115.575 | |
O3 | C1 | H4 | 116.375 | O3 | C1 | H5 | 116.643 | |
O3 | N2 | H6 | 102.258 | H4 | C1 | H5 | 115.257 |