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 | -150.875512 |
Energy at 298.15K | -150.883536 |
HF Energy | -150.300020 |
Nuclear repulsion energy | 83.019108 |
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 | 3490 | 3361 | ||||
2 | A1 | 3079 | 2965 | ||||
3 | A1 | 1665 | 1604 | ||||
4 | A1 | 1495 | 1440 | ||||
5 | A1 | 1122 | 1081 | ||||
6 | A1 | 882 | 849 | ||||
7 | A1 | 452 | 436 | ||||
8 | A2 | 3583 | 3451 | ||||
9 | A2 | 1416 | 1364 | ||||
10 | A2 | 1084 | 1044 | ||||
11 | A2 | 259 | 249 | ||||
12 | B1 | 3581 | 3450 | ||||
13 | B1 | 3129 | 3013 | ||||
14 | B1 | 1386 | 1335 | ||||
15 | B1 | 860 | 828 | ||||
16 | B1 | 396 | 381 | ||||
17 | B2 | 3490 | 3361 | ||||
18 | B2 | 1656 | 1595 | ||||
19 | B2 | 1423 | 1371 | ||||
20 | B2 | 1090 | 1050 | ||||
21 | B2 | 836 | 805 |
A | B | C |
---|---|---|
1.17337 | 0.30218 | 0.27349 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.558 |
N2 | 0.000 | 1.262 | -0.186 |
N3 | 0.000 | -1.262 | -0.186 |
H4 | 0.882 | 0.000 | 1.203 |
H5 | -0.882 | 0.000 | 1.203 |
H6 | 0.817 | 1.312 | -0.788 |
H7 | -0.817 | 1.312 | -0.788 |
H8 | -0.817 | -1.312 | -0.788 |
H9 | 0.817 | -1.312 | -0.788 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4645 | 1.4645 | 1.0925 | 1.0925 | 2.0496 | 2.0496 | 2.0496 | 2.0496 | N2 | 1.4645 | 2.5236 | 2.0732 | 2.0732 | 1.0163 | 1.0163 | 2.7669 | 2.7669 | N3 | 1.4645 | 2.5236 | 2.0732 | 2.0732 | 2.7669 | 2.7669 | 1.0163 | 1.0163 | H4 | 1.0925 | 2.0732 | 2.0732 | 1.7631 | 2.3857 | 2.9278 | 2.9278 | 2.3857 | H5 | 1.0925 | 2.0732 | 2.0732 | 1.7631 | 2.9278 | 2.3857 | 2.3857 | 2.9278 | H6 | 2.0496 | 1.0163 | 2.7669 | 2.3857 | 2.9278 | 1.6339 | 3.0914 | 2.6243 | H7 | 2.0496 | 1.0163 | 2.7669 | 2.9278 | 2.3857 | 1.6339 | 2.6243 | 3.0914 | H8 | 2.0496 | 2.7669 | 1.0163 | 2.9278 | 2.3857 | 3.0914 | 2.6243 | 1.6339 | H9 | 2.0496 | 2.7669 | 1.0163 | 2.3857 | 2.9278 | 2.6243 | 3.0914 | 1.6339 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.099 | C1 | N2 | H7 | 110.099 | |
C1 | N3 | H8 | 110.099 | C1 | N3 | H9 | 110.099 | |
N2 | C1 | N3 | 118.983 | N2 | C1 | H4 | 107.450 | |
N2 | C1 | H5 | 107.450 | N3 | C1 | H4 | 107.450 | |
N3 | C1 | H5 | 107.450 | H4 | C1 | H5 | 107.588 | |
H6 | N2 | H7 | 106.991 | H8 | N3 | H9 | 106.991 |