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 | -189.971443 |
Energy at 298.15K | -189.981937 |
HF Energy | -189.297102 |
Nuclear repulsion energy | 137.185660 |
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 | 3567 | 3381 | 0.24 | |||
2 | A | 3177 | 3012 | 2.29 | |||
3 | A | 3134 | 2971 | 12.20 | |||
4 | A | 3053 | 2894 | 93.33 | |||
5 | A | 1561 | 1480 | 1.45 | |||
6 | A | 1543 | 1463 | 0.46 | |||
7 | A | 1515 | 1436 | 0.09 | |||
8 | A | 1474 | 1397 | 0.02 | |||
9 | A | 1283 | 1216 | 13.05 | |||
10 | A | 1176 | 1114 | 0.19 | |||
11 | A | 1155 | 1095 | 1.38 | |||
12 | A | 957 | 907 | 25.25 | |||
13 | A | 765 | 725 | 144.60 | |||
14 | A | 344 | 326 | 8.06 | |||
15 | A | 324 | 307 | 0.27 | |||
16 | A | 202 | 192 | 0.55 | |||
17 | B | 3584 | 3397 | 2.93 | |||
18 | B | 3177 | 3011 | 46.67 | |||
19 | B | 3133 | 2970 | 56.42 | |||
20 | B | 3040 | 2882 | 7.67 | |||
21 | B | 1542 | 1461 | 11.42 | |||
22 | B | 1508 | 1429 | 13.53 | |||
23 | B | 1473 | 1396 | 1.48 | |||
24 | B | 1457 | 1381 | 0.18 | |||
25 | B | 1196 | 1133 | 2.47 | |||
26 | B | 1162 | 1102 | 19.36 | |||
27 | B | 1043 | 989 | 0.02 | |||
28 | B | 798 | 756 | 34.67 | |||
29 | B | 519 | 492 | 2.48 | |||
30 | B | 232 | 220 | 1.11 |
A | B | C |
---|---|---|
0.49192 | 0.18942 | 0.15457 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.154 | 0.695 | -0.690 |
N2 | 0.154 | -0.695 | -0.690 |
C3 | 0.154 | 1.424 | 0.535 |
C4 | -0.154 | -1.424 | 0.535 |
H5 | -1.140 | 0.774 | -0.909 |
H6 | 1.140 | -0.774 | -0.909 |
H7 | -0.090 | 2.473 | 0.368 |
H8 | -0.379 | 1.084 | 1.430 |
H9 | 1.226 | 1.355 | 0.728 |
H10 | 0.090 | -2.473 | 0.368 |
H11 | 0.379 | -1.084 | 1.430 |
H12 | -1.226 | -1.355 | 0.728 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4234 | 1.4590 | 2.4478 | 1.0127 | 1.9693 | 2.0704 | 2.1671 | 2.0856 | 3.3490 | 2.8184 | 2.7130 | N2 | 1.4234 | 2.4478 | 1.4590 | 1.9693 | 1.0127 | 3.3490 | 2.8184 | 2.7130 | 2.0704 | 2.1671 | 2.0856 | C3 | 1.4590 | 2.4478 | 2.8650 | 2.0454 | 2.8084 | 1.0899 | 1.0958 | 1.0909 | 3.9014 | 2.6726 | 3.1092 | C4 | 2.4478 | 1.4590 | 2.8650 | 2.8084 | 2.0454 | 3.9014 | 2.6726 | 3.1092 | 1.0899 | 1.0958 | 1.0909 | H5 | 1.0127 | 1.9693 | 2.0454 | 2.8084 | 2.7549 | 2.3711 | 2.4789 | 2.9347 | 3.6993 | 3.3510 | 2.6864 | H6 | 1.9693 | 1.0127 | 2.8084 | 2.0454 | 2.7549 | 3.6993 | 3.3510 | 2.6864 | 2.3711 | 2.4789 | 2.9347 | H7 | 2.0704 | 3.3490 | 1.0899 | 3.9014 | 2.3711 | 3.6993 | 1.7719 | 1.7636 | 4.9495 | 3.7418 | 4.0094 | H8 | 2.1671 | 2.8184 | 1.0958 | 2.6726 | 2.4789 | 3.3510 | 1.7719 | 1.7731 | 3.7418 | 2.2973 | 2.6759 | H9 | 2.0856 | 2.7130 | 1.0909 | 3.1092 | 2.9347 | 2.6864 | 1.7636 | 1.7731 | 4.0094 | 2.6759 | 3.6548 | H10 | 3.3490 | 2.0704 | 3.9014 | 1.0899 | 3.6993 | 2.3711 | 4.9495 | 3.7418 | 4.0094 | 1.7719 | 1.7636 | H11 | 2.8184 | 2.1671 | 2.6726 | 1.0958 | 3.3510 | 2.4789 | 3.7418 | 2.2973 | 2.6759 | 1.7719 | 1.7731 | H12 | 2.7130 | 2.0856 | 3.1092 | 1.0909 | 2.6864 | 2.9347 | 4.0094 | 2.6759 | 3.6548 | 1.7636 | 1.7731 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 116.248 | N1 | N2 | H6 | 106.663 | |
N1 | C3 | H7 | 107.766 | N1 | C3 | H8 | 115.313 | |
N1 | C3 | H9 | 108.904 | N2 | N1 | C3 | 116.248 | |
N2 | N1 | H5 | 106.663 | N2 | C4 | H10 | 107.766 | |
N2 | C4 | H11 | 115.313 | N2 | C4 | H12 | 108.904 | |
C3 | N1 | H5 | 110.392 | C4 | N2 | H6 | 110.392 | |
H7 | C3 | H8 | 108.331 | H7 | C3 | H9 | 107.939 | |
H8 | C3 | H9 | 108.365 | H10 | C4 | H11 | 108.331 | |
H10 | C4 | H12 | 107.939 | H11 | C4 | H12 | 108.365 |