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 | -188.752796 |
Energy at 298.15K | |
HF Energy | -188.108223 |
Nuclear repulsion energy | 117.436160 |
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 | 3707 | 3482 | 3.73 | |||
2 | A | 3590 | 3372 | 1.29 | |||
3 | A | 3242 | 3045 | 0.13 | |||
4 | A | 1771 | 1663 | 0.20 | |||
5 | A | 1679 | 1577 | 28.11 | |||
6 | A | 1357 | 1274 | 0.54 | |||
7 | A | 1301 | 1222 | 0.01 | |||
8 | A | 1053 | 989 | 0.50 | |||
9 | A | 931 | 874 | 89.84 | |||
10 | A | 823 | 773 | 162.82 | |||
11 | A | 557 | 523 | 2.04 | |||
12 | A | 316 | 296 | 2.82 | |||
13 | A | 244 | 229 | 20.39 | |||
14 | B | 3707 | 3482 | 13.56 | |||
15 | B | 3589 | 3371 | 6.42 | |||
16 | B | 3244 | 3046 | 42.78 | |||
17 | B | 1689 | 1586 | 69.76 | |||
18 | B | 1413 | 1327 | 7.60 | |||
19 | B | 1203 | 1130 | 110.10 | |||
20 | B | 1141 | 1072 | 0.81 | |||
21 | B | 795 | 747 | 276.77 | |||
22 | B | 747 | 702 | 114.79 | |||
23 | B | 337 | 316 | 29.50 | |||
24 | B | 242 | 228 | 108.72 |
A | B | C |
---|---|---|
1.42736 | 0.13243 | 0.12304 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.317 | 0.592 | 0.042 |
C2 | -0.317 | -0.592 | 0.042 |
N3 | -0.317 | 1.849 | -0.111 |
N4 | 0.317 | -1.849 | -0.111 |
H5 | 1.400 | 0.637 | 0.040 |
H6 | -1.400 | -0.637 | 0.040 |
H7 | -1.326 | 1.781 | -0.086 |
H8 | 1.326 | -1.781 | -0.086 |
H9 | -0.010 | 2.528 | 0.573 |
H10 | 0.010 | -2.528 | 0.573 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3436 | 1.4161 | 2.4463 | 1.0840 | 2.1118 | 2.0321 | 2.5821 | 2.0339 | 3.1800 | C2 | 1.3436 | 2.4463 | 1.4161 | 2.1118 | 1.0840 | 2.5821 | 2.0321 | 3.1800 | 2.0339 | N3 | 1.4161 | 2.4463 | 3.7524 | 2.1072 | 2.7163 | 1.0120 | 3.9848 | 1.0116 | 4.4425 | N4 | 2.4463 | 1.4161 | 3.7524 | 2.7163 | 2.1072 | 3.9848 | 1.0120 | 4.4425 | 1.0116 | H5 | 1.0840 | 2.1118 | 2.1072 | 2.7163 | 3.0764 | 2.9593 | 2.4224 | 2.4185 | 3.4976 | H6 | 2.1118 | 1.0840 | 2.7163 | 2.1072 | 3.0764 | 2.4224 | 2.9593 | 3.4976 | 2.4185 | H7 | 2.0321 | 2.5821 | 1.0120 | 3.9848 | 2.9593 | 2.4224 | 4.4410 | 1.6507 | 4.5594 | H8 | 2.5821 | 2.0321 | 3.9848 | 1.0120 | 2.4224 | 2.9593 | 4.4410 | 4.5594 | 1.6507 | H9 | 2.0339 | 3.1800 | 1.0116 | 4.4425 | 2.4185 | 3.4976 | 1.6507 | 4.5594 | 5.0560 | H10 | 3.1800 | 2.0339 | 4.4425 | 1.0116 | 3.4976 | 2.4185 | 4.5594 | 1.6507 | 5.0560 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 124.847 | C1 | C2 | H6 | 120.524 | |
C1 | N3 | H7 | 112.572 | C1 | N3 | H9 | 112.750 | |
C2 | C1 | N3 | 124.847 | C2 | C1 | H5 | 120.524 | |
C2 | N4 | H8 | 112.572 | C2 | N4 | H10 | 112.750 | |
N3 | C1 | H5 | 114.231 | N4 | C2 | H6 | 114.231 | |
H7 | N3 | H9 | 109.308 | H8 | N4 | H10 | 109.308 |