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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -150.722432 |
Energy at 298.15K | -150.730548 |
HF Energy | -150.235780 |
Nuclear repulsion energy | 83.088927 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3520 | 3304 | 1.45 | |||
2 | A1 | 3131 | 2939 | 36.77 | |||
3 | A1 | 1741 | 1634 | 51.96 | |||
4 | A1 | 1554 | 1458 | 0.18 | |||
5 | A1 | 1162 | 1091 | 37.74 | |||
6 | A1 | 923 | 866 | 0.02 | |||
7 | A1 | 469 | 440 | 7.52 | |||
8 | A2 | 3611 | 3390 | 0.00 | |||
9 | A2 | 1438 | 1349 | 0.00 | |||
10 | A2 | 1105 | 1037 | 0.00 | |||
11 | A2 | 292 | 274 | 0.00 | |||
12 | B1 | 3609 | 3387 | 0.31 | |||
13 | B1 | 3181 | 2986 | 27.54 | |||
14 | B1 | 1424 | 1337 | 0.33 | |||
15 | B1 | 875 | 821 | 0.86 | |||
16 | B1 | 416 | 390 | 115.62 | |||
17 | B2 | 3521 | 3305 | 0.00 | |||
18 | B2 | 1731 | 1625 | 2.06 | |||
19 | B2 | 1433 | 1345 | 23.84 | |||
20 | B2 | 1140 | 1070 | 61.21 | |||
21 | B2 | 867 | 814 | 437.46 |
A | B | C |
---|---|---|
1.17213 | 0.30355 | 0.27443 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.557 |
N2 | 0.000 | 1.260 | -0.185 |
N3 | 0.000 | -1.260 | -0.185 |
H4 | 0.880 | 0.000 | 1.206 |
H5 | -0.880 | 0.000 | 1.206 |
H6 | 0.816 | 1.304 | -0.793 |
H7 | -0.816 | 1.304 | -0.793 |
H8 | -0.816 | -1.304 | -0.793 |
H9 | 0.816 | -1.304 | -0.793 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4620 | 1.4620 | 1.0937 | 1.0937 | 2.0463 | 2.0463 | 2.0463 | 2.0463 | N2 | 1.4620 | 2.5193 | 2.0729 | 2.0729 | 1.0183 | 1.0183 | 2.7578 | 2.7578 | N3 | 1.4620 | 2.5193 | 2.0729 | 2.0729 | 2.7578 | 2.7578 | 1.0183 | 1.0183 | H4 | 1.0937 | 2.0729 | 2.0729 | 1.7606 | 2.3873 | 2.9278 | 2.9278 | 2.3873 | H5 | 1.0937 | 2.0729 | 2.0729 | 1.7606 | 2.9278 | 2.3873 | 2.3873 | 2.9278 | H6 | 2.0463 | 1.0183 | 2.7578 | 2.3873 | 2.9278 | 1.6316 | 3.0756 | 2.6071 | H7 | 2.0463 | 1.0183 | 2.7578 | 2.9278 | 2.3873 | 1.6316 | 2.6071 | 3.0756 | H8 | 2.0463 | 2.7578 | 1.0183 | 2.9278 | 2.3873 | 3.0756 | 2.6071 | 1.6316 | H9 | 2.0463 | 2.7578 | 1.0183 | 2.3873 | 2.9278 | 2.6071 | 3.0756 | 1.6316 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.886 | C1 | N2 | H7 | 109.886 | |
C1 | N3 | H8 | 109.886 | C1 | N3 | H9 | 109.886 | |
N2 | C1 | N3 | 118.996 | N2 | C1 | H4 | 107.529 | |
N2 | C1 | H5 | 107.529 | N3 | C1 | H4 | 107.529 | |
N3 | C1 | H5 | 107.529 | H4 | C1 | H5 | 107.202 | |
H6 | N2 | H7 | 106.471 | H8 | N3 | H9 | 106.471 |