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 | -187.541115 |
Energy at 298.15K | -187.545022 |
HF Energy | -186.890305 |
Nuclear repulsion energy | 100.434944 |
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 | 3601 | 3475 | 0.00 | |||
2 | A | 3510 | 3387 | 0.00 | |||
3 | A | 2333 | 2251 | 0.00 | |||
4 | A | 1646 | 1589 | 0.00 | |||
5 | A | 1228 | 1185 | 0.00 | |||
6 | A | 824 | 795 | 0.00 | |||
7 | A | 728 | 703 | 0.00 | |||
8 | A | 344 | 332 | 0.00 | |||
9 | A | 306 | 295 | 0.00 | |||
10 | A | 188 | 182 | 0.00 | |||
11 | B | 3601 | 3475 | 0.00 | |||
12 | B | 3512 | 3389 | 0.00 | |||
13 | B | 1644 | 1587 | 0.00 | |||
14 | B | 1331 | 1285 | 0.00 | |||
15 | B | 1227 | 1185 | 0.00 | |||
16 | B | 807 | 779 | 0.00 | |||
17 | B | 345 | 333 | 0.00 | |||
18 | B | 190 | 183 | 0.00 |
A | B | C |
---|---|---|
4.83552 | 0.11598 | 0.11594 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.017 | 0.615 | -0.003 |
C2 | -0.017 | -0.615 | -0.003 |
N3 | -0.017 | 1.996 | -0.067 |
N4 | 0.017 | -1.996 | -0.067 |
H5 | -0.262 | 2.401 | 0.838 |
H6 | 0.891 | 2.372 | -0.346 |
H7 | 0.262 | -2.401 | 0.838 |
H8 | -0.891 | -2.372 | -0.346 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2313 | 1.3823 | 2.6120 | 1.9934 | 1.9917 | 3.1410 | 3.1412 | C2 | 1.2313 | 2.6120 | 1.3823 | 3.1410 | 3.1412 | 1.9934 | 1.9917 | N3 | 1.3823 | 2.6120 | 3.9917 | 1.0218 | 1.0220 | 4.4976 | 4.4630 | N4 | 2.6120 | 1.3823 | 3.9917 | 4.4976 | 4.4630 | 1.0218 | 1.0220 | H5 | 1.9934 | 3.1410 | 1.0218 | 4.4976 | 1.6534 | 4.8304 | 4.9577 | H6 | 1.9917 | 3.1412 | 1.0220 | 4.4630 | 1.6534 | 4.9577 | 5.0677 | H7 | 3.1410 | 1.9934 | 4.4976 | 1.0218 | 4.8304 | 4.9577 | 1.6534 | H8 | 3.1412 | 1.9917 | 4.4630 | 1.0220 | 4.9577 | 5.0677 | 1.6534 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 175.970 | C1 | N3 | H5 | 111.146 | |
C1 | N3 | H6 | 110.986 | C2 | C1 | N3 | 175.970 | |
C2 | N4 | H7 | 111.146 | C2 | N4 | H8 | 110.986 | |
H5 | N3 | H6 | 107.993 | H7 | N4 | H8 | 107.993 |