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 | -189.833409 |
Energy at 298.15K | -189.843900 |
Nuclear repulsion energy | 136.848331 |
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 | 3543 | 3338 | 0.11 | |||
2 | A | 3200 | 3015 | 1.81 | |||
3 | A | 3158 | 2976 | 14.86 | |||
4 | A | 3075 | 2898 | 81.13 | |||
5 | A | 1588 | 1496 | 2.52 | |||
6 | A | 1579 | 1487 | 0.05 | |||
7 | A | 1554 | 1464 | 0.00 | |||
8 | A | 1503 | 1416 | 0.03 | |||
9 | A | 1303 | 1228 | 17.64 | |||
10 | A | 1187 | 1119 | 0.69 | |||
11 | A | 1168 | 1100 | 0.41 | |||
12 | A | 968 | 912 | 30.72 | |||
13 | A | 769 | 725 | 142.87 | |||
14 | A | 348 | 328 | 9.67 | |||
15 | A | 337 | 317 | 0.13 | |||
16 | A | 190 | 179 | 1.04 | |||
17 | B | 3561 | 3355 | 1.38 | |||
18 | B | 3200 | 3015 | 42.72 | |||
19 | B | 3157 | 2974 | 58.09 | |||
20 | B | 3061 | 2884 | 6.86 | |||
21 | B | 1579 | 1488 | 11.65 | |||
22 | B | 1548 | 1459 | 14.45 | |||
23 | B | 1495 | 1409 | 0.88 | |||
24 | B | 1483 | 1398 | 0.17 | |||
25 | B | 1206 | 1137 | 2.61 | |||
26 | B | 1172 | 1105 | 26.28 | |||
27 | B | 1054 | 993 | 0.19 | |||
28 | B | 823 | 775 | 38.17 | |||
29 | B | 517 | 488 | 2.44 | |||
30 | B | 240 | 226 | 1.13 |
A | B | C |
---|---|---|
0.49205 | 0.18769 | 0.15386 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.158 | 0.696 | -0.689 |
N2 | 0.158 | -0.696 | -0.689 |
C3 | 0.158 | 1.431 | 0.533 |
C4 | -0.158 | -1.431 | 0.533 |
H5 | -1.155 | 0.758 | -0.886 |
H6 | 1.155 | -0.758 | -0.886 |
H7 | -0.112 | 2.477 | 0.369 |
H8 | -0.350 | 1.082 | 1.443 |
H9 | 1.238 | 1.383 | 0.702 |
H10 | 0.112 | -2.477 | 0.369 |
H11 | 0.350 | -1.082 | 1.443 |
H12 | -1.238 | -1.383 | 0.702 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4279 | 1.4610 | 2.4534 | 1.0180 | 1.9697 | 2.0723 | 2.1752 | 2.0878 | 3.3561 | 2.8224 | 2.7252 | N2 | 1.4279 | 2.4534 | 1.4610 | 1.9697 | 1.0180 | 3.3561 | 2.8224 | 2.7252 | 2.0723 | 2.1752 | 2.0878 | C3 | 1.4610 | 2.4534 | 2.8794 | 2.0474 | 2.7929 | 1.0929 | 1.0988 | 1.0937 | 3.9119 | 2.6794 | 3.1461 | C4 | 2.4534 | 1.4610 | 2.8794 | 2.7929 | 2.0474 | 3.9119 | 2.6794 | 3.1461 | 1.0929 | 1.0988 | 1.0937 | H5 | 1.0180 | 1.9697 | 2.0474 | 2.7929 | 2.7638 | 2.3704 | 2.4852 | 2.9395 | 3.6944 | 3.3279 | 2.6677 | H6 | 1.9697 | 1.0180 | 2.7929 | 2.0474 | 2.7638 | 3.6944 | 3.3279 | 2.6677 | 2.3704 | 2.4852 | 2.9395 | H7 | 2.0723 | 3.3561 | 1.0929 | 3.9119 | 2.3704 | 3.6944 | 1.7766 | 1.7688 | 4.9594 | 3.7462 | 4.0352 | H8 | 2.1752 | 2.8224 | 1.0988 | 2.6794 | 2.4852 | 3.3279 | 1.7766 | 1.7774 | 3.7462 | 2.2744 | 2.7228 | H9 | 2.0878 | 2.7252 | 1.0937 | 3.1461 | 2.9395 | 2.6677 | 1.7688 | 1.7774 | 4.0352 | 2.7228 | 3.7124 | H10 | 3.3561 | 2.0723 | 3.9119 | 1.0929 | 3.6944 | 2.3704 | 4.9594 | 3.7462 | 4.0352 | 1.7766 | 1.7688 | H11 | 2.8224 | 2.1752 | 2.6794 | 1.0988 | 3.3279 | 2.4852 | 3.7462 | 2.2744 | 2.7228 | 1.7766 | 1.7774 | H12 | 2.7252 | 2.0878 | 3.1461 | 1.0937 | 2.6677 | 2.9395 | 4.0352 | 2.7228 | 3.7124 | 1.7688 | 1.7774 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 116.252 | N1 | N2 | H6 | 106.061 | |
N1 | C3 | H7 | 107.593 | N1 | C3 | H8 | 115.637 | |
N1 | C3 | H9 | 108.763 | N2 | N1 | C3 | 116.252 | |
N2 | N1 | H5 | 106.061 | N2 | C4 | H10 | 107.593 | |
N2 | C4 | H11 | 115.637 | N2 | C4 | H12 | 108.763 | |
C3 | N1 | H5 | 110.071 | C4 | N2 | H6 | 110.071 | |
H7 | C3 | H8 | 108.302 | H7 | C3 | H9 | 107.986 | |
H8 | C3 | H9 | 108.325 | H10 | C4 | H11 | 108.302 | |
H10 | C4 | H12 | 107.986 | H11 | C4 | H12 | 108.325 |