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 | -188.763983 |
Energy at 298.15K | |
HF Energy | -188.108510 |
Nuclear repulsion energy | 117.398206 |
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 | 3725 | 3466 | 2.28 | |||
2 | A | 3623 | 3371 | 0.92 | |||
3 | A | 3252 | 3026 | 0.06 | |||
4 | A | 1810 | 1685 | 0.28 | |||
5 | A | 1700 | 1581 | 28.94 | |||
6 | A | 1372 | 1276 | 0.45 | |||
7 | A | 1312 | 1221 | 0.01 | |||
8 | A | 1062 | 988 | 0.67 | |||
9 | A | 942 | 876 | 86.04 | |||
10 | A | 845 | 786 | 150.70 | |||
11 | A | 560 | 521 | 1.51 | |||
12 | A | 309 | 287 | 2.98 | |||
13 | A | 239 | 223 | 17.98 | |||
14 | B | 3725 | 3466 | 7.88 | |||
15 | B | 3622 | 3370 | 4.71 | |||
16 | B | 3254 | 3028 | 45.42 | |||
17 | B | 1709 | 1590 | 68.00 | |||
18 | B | 1429 | 1330 | 7.66 | |||
19 | B | 1202 | 1119 | 100.62 | |||
20 | B | 1155 | 1075 | 0.27 | |||
21 | B | 820 | 763 | 283.63 | |||
22 | B | 762 | 709 | 102.68 | |||
23 | B | 333 | 310 | 23.39 | |||
24 | B | 236 | 219 | 109.21 |
A | B | C |
---|---|---|
1.42972 | 0.13221 | 0.12285 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.317 | 0.590 | 0.034 |
C2 | -0.317 | -0.590 | 0.034 |
N3 | -0.317 | 1.853 | -0.108 |
N4 | 0.317 | -1.853 | -0.108 |
H5 | 1.400 | 0.635 | 0.031 |
H6 | -1.400 | -0.635 | 0.031 |
H7 | -1.324 | 1.781 | -0.071 |
H8 | 1.324 | -1.781 | -0.071 |
H9 | -0.008 | 2.517 | 0.588 |
H10 | 0.008 | -2.517 | 0.588 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3394 | 1.4209 | 2.4469 | 1.0835 | 2.1094 | 2.0315 | 2.5784 | 2.0316 | 3.1709 | C2 | 1.3394 | 2.4469 | 1.4209 | 2.1094 | 1.0835 | 2.5784 | 2.0315 | 3.1709 | 2.0316 | N3 | 1.4209 | 2.4469 | 3.7601 | 2.1096 | 2.7172 | 1.0103 | 3.9883 | 1.0102 | 4.4371 | N4 | 2.4469 | 1.4209 | 3.7601 | 2.7172 | 2.1096 | 3.9883 | 1.0103 | 4.4371 | 1.0102 | H5 | 1.0835 | 2.1094 | 2.1096 | 2.7172 | 3.0746 | 2.9574 | 2.4201 | 2.4154 | 3.4908 | H6 | 2.1094 | 1.0835 | 2.7172 | 2.1096 | 3.0746 | 2.4201 | 2.9574 | 3.4908 | 2.4154 | H7 | 2.0315 | 2.5784 | 1.0103 | 3.9883 | 2.9574 | 2.4201 | 4.4398 | 1.6457 | 4.5484 | H8 | 2.5784 | 2.0315 | 3.9883 | 1.0103 | 2.4201 | 2.9574 | 4.4398 | 4.5484 | 1.6457 | H9 | 2.0316 | 3.1709 | 1.0102 | 4.4371 | 2.4154 | 3.4908 | 1.6457 | 4.5484 | 5.0341 | H10 | 3.1709 | 2.0316 | 4.4371 | 1.0102 | 3.4908 | 2.4154 | 4.5484 | 1.6457 | 5.0341 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 124.840 | C1 | C2 | H6 | 120.698 | |
C1 | N3 | H7 | 112.252 | C1 | N3 | H9 | 112.272 | |
C2 | C1 | N3 | 124.840 | C2 | C1 | H5 | 120.698 | |
C2 | N4 | H8 | 112.252 | C2 | N4 | H10 | 112.272 | |
N3 | C1 | H5 | 114.113 | N4 | C2 | H6 | 114.113 | |
H7 | N3 | H9 | 109.074 | H8 | N4 | H10 | 109.074 |