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 | -188.840180 |
Energy at 298.15K | |
HF Energy | -188.124038 |
Nuclear repulsion energy | 117.466310 |
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 | 3676 | 3676 | 0.59 | |||
2 | A | 3585 | 3585 | 0.92 | |||
3 | A | 3187 | 3187 | 0.01 | |||
4 | A | 1808 | 1808 | 0.92 | |||
5 | A | 1734 | 1734 | 34.64 | |||
6 | A | 1366 | 1366 | 0.71 | |||
7 | A | 1322 | 1322 | 0.00 | |||
8 | A | 1072 | 1072 | 3.85 | |||
9 | A | 938 | 938 | 108.61 | |||
10 | A | 897 | 897 | 119.03 | |||
11 | A | 562 | 562 | 0.82 | |||
12 | A | 317 | 317 | 1.24 | |||
13 | A | 245 | 245 | 18.98 | |||
14 | B | 3676 | 3676 | 0.87 | |||
15 | B | 3583 | 3583 | 0.37 | |||
16 | B | 3190 | 3190 | 48.52 | |||
17 | B | 1747 | 1747 | 66.27 | |||
18 | B | 1435 | 1435 | 5.50 | |||
19 | B | 1210 | 1210 | 67.91 | |||
20 | B | 1170 | 1170 | 0.00 | |||
21 | B | 861 | 861 | 416.67 | |||
22 | B | 779 | 779 | 53.60 | |||
23 | B | 338 | 338 | 26.31 | |||
24 | B | 236 | 236 | 111.16 |
A | B | C |
---|---|---|
1.43354 | 0.13221 | 0.12295 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.314 | 0.591 | 0.033 |
C2 | -0.314 | -0.591 | 0.033 |
N3 | -0.314 | 1.855 | -0.108 |
N4 | 0.314 | -1.855 | -0.108 |
H5 | 1.402 | 0.635 | 0.028 |
H6 | -1.402 | -0.635 | 0.028 |
H7 | -1.320 | 1.772 | -0.068 |
H8 | 1.320 | -1.772 | -0.068 |
H9 | -0.008 | 2.503 | 0.603 |
H10 | 0.008 | -2.503 | 0.603 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3384 | 1.4188 | 2.4496 | 1.0888 | 2.1094 | 2.0192 | 2.5699 | 2.0214 | 3.1608 | C2 | 1.3384 | 2.4496 | 1.4188 | 2.1094 | 1.0888 | 2.5699 | 2.0192 | 3.1608 | 2.0214 | N3 | 1.4188 | 2.4496 | 3.7625 | 2.1104 | 2.7205 | 1.0099 | 3.9784 | 1.0098 | 4.4273 | N4 | 2.4496 | 1.4188 | 3.7625 | 2.7205 | 2.1104 | 3.9784 | 1.0099 | 4.4273 | 1.0098 | H5 | 1.0888 | 2.1094 | 2.1104 | 2.7205 | 3.0788 | 2.9519 | 2.4104 | 2.4104 | 3.4815 | H6 | 2.1094 | 1.0888 | 2.7205 | 2.1104 | 3.0788 | 2.4104 | 2.9519 | 3.4815 | 2.4104 | H7 | 2.0192 | 2.5699 | 1.0099 | 3.9784 | 2.9519 | 2.4104 | 4.4195 | 1.6445 | 4.5268 | H8 | 2.5699 | 2.0192 | 3.9784 | 1.0099 | 2.4104 | 2.9519 | 4.4195 | 4.5268 | 1.6445 | H9 | 2.0214 | 3.1608 | 1.0098 | 4.4273 | 2.4104 | 3.4815 | 1.6445 | 4.5268 | 5.0062 | H10 | 3.1608 | 2.0214 | 4.4273 | 1.0098 | 3.4815 | 2.4104 | 4.5268 | 1.6445 | 5.0062 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.326 | C1 | C2 | H6 | 120.350 | |
C1 | N3 | H7 | 111.370 | C1 | N3 | H9 | 111.571 | |
C2 | C1 | N3 | 125.326 | C2 | C1 | H5 | 120.350 | |
C2 | N4 | H8 | 111.370 | C2 | N4 | H10 | 111.571 | |
N3 | C1 | H5 | 113.968 | N4 | C2 | H6 | 113.968 | |
H7 | N3 | H9 | 109.019 | H8 | N4 | H10 | 109.019 |