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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -188.839895 |
Energy at 298.15K | |
HF Energy | -188.120424 |
Nuclear repulsion energy | 116.298798 |
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 | 3573 | 3466 | ||||
2 | A | 3472 | 3369 | ||||
3 | A | 3154 | 3060 | ||||
4 | A | 1734 | 1683 | ||||
5 | A | 1625 | 1577 | ||||
6 | A | 1317 | 1277 | ||||
7 | A | 1271 | 1233 | ||||
8 | A | 1030 | 999 | ||||
9 | A | 915 | 887 | ||||
10 | A | 818 | 794 | ||||
11 | A | 540 | 524 | ||||
12 | A | 300 | 291 | ||||
13 | A | 242 | 235 | ||||
14 | B | 3572 | 3465 | ||||
15 | B | 3471 | 3367 | ||||
16 | B | 3157 | 3062 | ||||
17 | B | 1635 | 1586 | ||||
18 | B | 1377 | 1336 | ||||
19 | B | 1162 | 1127 | ||||
20 | B | 1118 | 1084 | ||||
21 | B | 799 | 775 | ||||
22 | B | 741 | 718 | ||||
23 | B | 328 | 318 | ||||
24 | B | 239 | 231 |
A | B | C |
---|---|---|
1.39204 | 0.12992 | 0.12078 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.320 | 0.598 | 0.036 |
C2 | -0.320 | -0.598 | 0.036 |
N3 | -0.320 | 1.870 | -0.114 |
N4 | 0.320 | -1.870 | -0.114 |
H5 | 1.418 | 0.642 | 0.037 |
H6 | -1.418 | -0.642 | 0.037 |
H7 | -1.337 | 1.782 | -0.069 |
H8 | 1.337 | -1.782 | -0.069 |
H9 | -0.027 | 2.522 | 0.615 |
H10 | 0.027 | -2.522 | 0.615 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3563 | 1.4321 | 2.4727 | 1.0984 | 2.1348 | 2.0391 | 2.5903 | 2.0394 | 3.1869 | C2 | 1.3563 | 2.4727 | 1.4321 | 2.1348 | 1.0984 | 2.5903 | 2.0391 | 3.1869 | 2.0394 | N3 | 1.4321 | 2.4727 | 3.7947 | 2.1330 | 2.7460 | 1.0214 | 4.0108 | 1.0212 | 4.4662 | N4 | 2.4727 | 1.4321 | 3.7947 | 2.7460 | 2.1330 | 4.0108 | 1.0214 | 4.4662 | 1.0212 | H5 | 1.0984 | 2.1348 | 2.1330 | 2.7460 | 3.1126 | 2.9826 | 2.4283 | 2.4404 | 3.5045 | H6 | 2.1348 | 1.0984 | 2.7460 | 2.1330 | 3.1126 | 2.4283 | 2.9826 | 3.5045 | 2.4404 | H7 | 2.0391 | 2.5903 | 1.0214 | 4.0108 | 2.9826 | 2.4283 | 4.4555 | 1.6524 | 4.5670 | H8 | 2.5903 | 2.0391 | 4.0108 | 1.0214 | 2.4283 | 2.9826 | 4.4555 | 4.5670 | 1.6524 | H9 | 2.0394 | 3.1869 | 1.0212 | 4.4662 | 2.4404 | 3.5045 | 1.6524 | 4.5670 | 5.0449 | H10 | 3.1869 | 2.0394 | 4.4662 | 1.0212 | 3.5045 | 2.4404 | 4.5670 | 1.6524 | 5.0449 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 124.917 | C1 | C2 | H6 | 120.475 | |
C1 | N3 | H7 | 111.324 | C1 | N3 | H9 | 111.353 | |
C2 | C1 | N3 | 124.917 | C2 | C1 | H5 | 120.475 | |
C2 | N4 | H8 | 111.324 | C2 | N4 | H10 | 111.353 | |
N3 | C1 | H5 | 114.248 | N4 | C2 | H6 | 114.248 | |
H7 | N3 | H9 | 107.984 | H8 | N4 | H10 | 107.984 |