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 | -150.751770 |
Energy at 298.15K | -150.759868 |
HF Energy | -150.234953 |
Nuclear repulsion energy | 82.855731 |
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 | 3451 | 3319 | ||||
2 | A1 | 3085 | 2966 | ||||
3 | A1 | 1725 | 1658 | ||||
4 | A1 | 1534 | 1476 | ||||
5 | A1 | 1153 | 1108 | ||||
6 | A1 | 907 | 872 | ||||
7 | A1 | 461 | 443 | ||||
8 | A2 | 3548 | 3412 | ||||
9 | A2 | 1423 | 1368 | ||||
10 | A2 | 1096 | 1053 | ||||
11 | A2 | 294 | 282 | ||||
12 | B1 | 3546 | 3410 | ||||
13 | B1 | 3139 | 3018 | ||||
14 | B1 | 1410 | 1356 | ||||
15 | B1 | 864 | 831 | ||||
16 | B1 | 418 | 402 | ||||
17 | B2 | 3452 | 3320 | ||||
18 | B2 | 1714 | 1649 | ||||
19 | B2 | 1415 | 1361 | ||||
20 | B2 | 1114 | 1071 | ||||
21 | B2 | 865 | 831 |
A | B | C |
---|---|---|
1.16894 | 0.30156 | 0.27284 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.557 |
N2 | 0.000 | 1.265 | -0.184 |
N3 | 0.000 | -1.265 | -0.184 |
H4 | 0.884 | 0.000 | 1.207 |
H5 | -0.884 | 0.000 | 1.207 |
H6 | 0.818 | 1.302 | -0.797 |
H7 | -0.818 | 1.302 | -0.797 |
H8 | -0.818 | -1.302 | -0.797 |
H9 | 0.818 | -1.302 | -0.797 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4657 | 1.4657 | 1.0969 | 1.0969 | 2.0488 | 2.0488 | 2.0488 | 2.0488 | N2 | 1.4657 | 2.5294 | 2.0771 | 2.0771 | 1.0226 | 1.0226 | 2.7630 | 2.7630 | N3 | 1.4657 | 2.5294 | 2.0771 | 2.0771 | 2.7630 | 2.7630 | 1.0226 | 1.0226 | H4 | 1.0969 | 2.0771 | 2.0771 | 1.7672 | 2.3908 | 2.9336 | 2.9336 | 2.3908 | H5 | 1.0969 | 2.0771 | 2.0771 | 1.7672 | 2.9336 | 2.3908 | 2.3908 | 2.9336 | H6 | 2.0488 | 1.0226 | 2.7630 | 2.3908 | 2.9336 | 1.6351 | 3.0755 | 2.6048 | H7 | 2.0488 | 1.0226 | 2.7630 | 2.9336 | 2.3908 | 1.6351 | 2.6048 | 3.0755 | H8 | 2.0488 | 2.7630 | 1.0226 | 2.9336 | 2.3908 | 3.0755 | 2.6048 | 1.6351 | H9 | 2.0488 | 2.7630 | 1.0226 | 2.3908 | 2.9336 | 2.6048 | 3.0755 | 1.6351 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.562 | C1 | N2 | H7 | 109.562 | |
C1 | N3 | H8 | 109.562 | C1 | N3 | H9 | 109.562 | |
N2 | C1 | N3 | 119.282 | N2 | C1 | H4 | 107.427 | |
N2 | C1 | H5 | 107.427 | N3 | C1 | H4 | 107.427 | |
N3 | C1 | H5 | 107.427 | H4 | C1 | H5 | 107.322 | |
H6 | N2 | H7 | 106.163 | H8 | N3 | H9 | 106.163 |