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 | -189.939887 |
Energy at 298.15K | -189.950311 |
Nuclear repulsion energy | 136.431510 |
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 | 3524 | 3415 | 1.44 | |||
2 | A | 3166 | 3069 | 1.56 | |||
3 | A | 3124 | 3028 | 12.09 | |||
4 | A | 3039 | 2946 | 91.61 | |||
5 | A | 1538 | 1491 | 1.03 | |||
6 | A | 1516 | 1470 | 0.56 | |||
7 | A | 1482 | 1436 | 0.01 | |||
8 | A | 1432 | 1388 | 0.01 | |||
9 | A | 1254 | 1216 | 10.81 | |||
10 | A | 1150 | 1114 | 1.49 | |||
11 | A | 1134 | 1099 | 0.78 | |||
12 | A | 937 | 909 | 19.08 | |||
13 | A | 749 | 726 | 114.56 | |||
14 | A | 344 | 333 | 5.96 | |||
15 | A | 322 | 312 | 1.88 | |||
16 | A | 186 | 180 | 0.70 | |||
17 | B | 3542 | 3433 | 2.74 | |||
18 | B | 3166 | 3069 | 42.53 | |||
19 | B | 3123 | 3027 | 49.59 | |||
20 | B | 3028 | 2935 | 8.12 | |||
21 | B | 1509 | 1462 | 12.40 | |||
22 | B | 1480 | 1435 | 15.47 | |||
23 | B | 1442 | 1398 | 0.30 | |||
24 | B | 1419 | 1376 | 0.37 | |||
25 | B | 1171 | 1135 | 3.57 | |||
26 | B | 1134 | 1099 | 16.61 | |||
27 | B | 1031 | 1000 | 0.22 | |||
28 | B | 791 | 766 | 29.87 | |||
29 | B | 505 | 490 | 2.01 | |||
30 | B | 229 | 222 | 0.72 |
A | B | C |
---|---|---|
0.48377 | 0.18844 | 0.15349 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.155 | 0.700 | -0.698 |
N2 | 0.155 | -0.700 | -0.698 |
C3 | 0.155 | 1.425 | 0.540 |
C4 | -0.155 | -1.425 | 0.540 |
H5 | -1.152 | 0.767 | -0.899 |
H6 | 1.152 | -0.767 | -0.899 |
H7 | -0.100 | 2.483 | 0.379 |
H8 | -0.379 | 1.071 | 1.440 |
H9 | 1.238 | 1.361 | 0.727 |
H10 | 0.100 | -2.483 | 0.379 |
H11 | 0.379 | -1.071 | 1.440 |
H12 | -1.238 | -1.361 | 0.727 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4347 | 1.4671 | 2.4594 | 1.0197 | 1.9758 | 2.0830 | 2.1812 | 2.0989 | 3.3698 | 2.8273 | 2.7295 | N2 | 1.4347 | 2.4594 | 1.4671 | 1.9758 | 1.0197 | 3.3698 | 2.8273 | 2.7295 | 2.0830 | 2.1812 | 2.0989 | C3 | 1.4671 | 2.4594 | 2.8670 | 2.0525 | 2.8055 | 1.0996 | 1.1051 | 1.1007 | 3.9113 | 2.6632 | 3.1204 | C4 | 2.4594 | 1.4671 | 2.8670 | 2.8055 | 2.0525 | 3.9113 | 2.6632 | 3.1204 | 1.0996 | 1.1051 | 1.1007 | H5 | 1.0197 | 1.9758 | 2.0525 | 2.8055 | 2.7688 | 2.3842 | 2.4825 | 2.9512 | 3.7099 | 3.3461 | 2.6794 | H6 | 1.9758 | 1.0197 | 2.8055 | 2.0525 | 2.7688 | 3.7099 | 3.3461 | 2.6794 | 2.3842 | 2.4825 | 2.9512 | H7 | 2.0830 | 3.3698 | 1.0996 | 3.9113 | 2.3842 | 3.7099 | 1.7875 | 1.7801 | 4.9691 | 3.7395 | 4.0234 | H8 | 2.1812 | 2.8273 | 1.1051 | 2.6632 | 2.4825 | 3.3461 | 1.7875 | 1.7908 | 3.7395 | 2.2725 | 2.6762 | H9 | 2.0989 | 2.7295 | 1.1007 | 3.1204 | 2.9512 | 2.6794 | 1.7801 | 1.7908 | 4.0234 | 2.6762 | 3.6794 | H10 | 3.3698 | 2.0830 | 3.9113 | 1.0996 | 3.7099 | 2.3842 | 4.9691 | 3.7395 | 4.0234 | 1.7875 | 1.7801 | H11 | 2.8273 | 2.1812 | 2.6632 | 1.1051 | 3.3461 | 2.4825 | 3.7395 | 2.2725 | 2.6762 | 1.7875 | 1.7908 | H12 | 2.7295 | 2.0989 | 3.1204 | 1.1007 | 2.6794 | 2.9512 | 4.0234 | 2.6762 | 3.6794 | 1.7801 | 1.7908 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 115.887 | N1 | N2 | H6 | 105.982 | |
N1 | C3 | H7 | 107.635 | N1 | C3 | H8 | 115.268 | |
N1 | C3 | H9 | 108.812 | N2 | N1 | C3 | 115.887 | |
N2 | N1 | H5 | 105.982 | N2 | C4 | H10 | 107.635 | |
N2 | C4 | H11 | 115.268 | N2 | C4 | H12 | 108.812 | |
C3 | N1 | H5 | 109.945 | C4 | N2 | H6 | 109.945 | |
H7 | C3 | H8 | 108.346 | H7 | C3 | H9 | 108.003 | |
H8 | C3 | H9 | 108.559 | H10 | C4 | H11 | 108.346 | |
H10 | C4 | H12 | 108.003 | H11 | C4 | H12 | 108.559 |