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 | 1A |
hartrees | |
---|---|
Energy at 0K | -170.682949 |
Energy at 298.15K | -170.689496 |
HF Energy | -170.107992 |
Nuclear repulsion energy | 81.723474 |
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 | 3841 | 3841 | 21.75 | |||
2 | A | 3600 | 3600 | 2.62 | |||
3 | A | 3509 | 3509 | 1.89 | |||
4 | A | 3145 | 3145 | 25.01 | |||
5 | A | 3069 | 3069 | 47.30 | |||
6 | A | 1670 | 1670 | 25.47 | |||
7 | A | 1508 | 1508 | 0.07 | |||
8 | A | 1429 | 1429 | 41.99 | |||
9 | A | 1391 | 1391 | 1.13 | |||
10 | A | 1378 | 1378 | 3.19 | |||
11 | A | 1170 | 1170 | 41.34 | |||
12 | A | 1120 | 1120 | 25.10 | |||
13 | A | 1027 | 1027 | 215.00 | |||
14 | A | 914 | 914 | 3.57 | |||
15 | A | 839 | 839 | 119.29 | |||
16 | A | 477 | 477 | 41.66 | |||
17 | A | 389 | 389 | 86.45 | |||
18 | A | 272 | 272 | 70.08 |
A | B | C |
---|---|---|
1.26886 | 0.31540 | 0.28338 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.235 | -0.160 | -0.019 |
C2 | -0.030 | 0.541 | 0.048 |
O3 | -1.206 | -0.267 | -0.118 |
H4 | 1.286 | -0.714 | -0.873 |
H5 | 1.344 | -0.801 | 0.767 |
H6 | -0.071 | 1.088 | 1.005 |
H7 | -0.076 | 1.266 | -0.776 |
H8 | -1.299 | -0.828 | 0.661 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4474 | 2.4446 | 1.0196 | 1.0195 | 2.0764 | 2.0798 | 2.7070 | C2 | 1.4474 | 1.4358 | 2.0380 | 2.0506 | 1.1035 | 1.0990 | 1.9648 | O3 | 2.4446 | 1.4358 | 2.6415 | 2.7513 | 2.0937 | 2.0152 | 0.9646 | H4 | 1.0196 | 2.0380 | 2.6415 | 1.6434 | 2.9354 | 2.4049 | 3.0080 | H5 | 1.0195 | 2.0506 | 2.7513 | 1.6434 | 2.3723 | 2.9445 | 2.6456 | H6 | 2.0764 | 1.1035 | 2.0937 | 2.9354 | 2.3723 | 1.7904 | 2.3017 | H7 | 2.0798 | 1.0990 | 2.0152 | 2.4049 | 2.9445 | 1.7904 | 2.8196 | H8 | 2.7070 | 1.9648 | 0.9646 | 3.0080 | 2.6456 | 2.3017 | 2.8196 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.964 | N1 | C2 | H6 | 108.217 | |
N1 | C2 | H7 | 108.747 | C2 | N1 | H4 | 110.196 | |
C2 | N1 | H5 | 111.271 | C2 | O3 | H8 | 108.267 | |
O3 | C2 | H6 | 110.394 | O3 | C2 | H7 | 104.529 | |
H4 | N1 | H5 | 107.406 | H6 | C2 | H7 | 108.759 |