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 | -187.502695 |
Energy at 298.15K | -187.506540 |
HF Energy | -186.866947 |
Nuclear repulsion energy | 100.970077 |
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 | 3590 | 3590 | 0.00 | |||
2 | A | 3499 | 3499 | 0.00 | |||
3 | A | 2376 | 2376 | 0.00 | |||
4 | A | 1703 | 1703 | 0.00 | |||
5 | A | 1236 | 1236 | 0.00 | |||
6 | A | 821 | 821 | 0.00 | |||
7 | A | 697 | 697 | 0.00 | |||
8 | A | 363 | 363 | 0.00 | |||
9 | A | 325 | 325 | 0.00 | |||
10 | A | 185 | 185 | 0.00 | |||
11 | B | 3590 | 3590 | 0.00 | |||
12 | B | 3502 | 3502 | 0.00 | |||
13 | B | 1703 | 1703 | 0.00 | |||
14 | B | 1348 | 1348 | 0.00 | |||
15 | B | 1234 | 1234 | 0.00 | |||
16 | B | 759 | 759 | 0.00 | |||
17 | B | 332 | 332 | 0.00 | |||
18 | B | 170 | 170 | 0.00 |
A | B | C |
---|---|---|
4.96428 | 0.11727 | 0.11721 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.052 | 0.607 | -0.013 |
C2 | -0.052 | -0.607 | -0.013 |
N3 | 0.052 | 1.981 | -0.055 |
N4 | -0.052 | -1.981 | -0.055 |
H5 | -0.214 | 2.407 | 0.831 |
H6 | 0.941 | 2.367 | -0.369 |
H7 | 0.214 | -2.407 | 0.831 |
H8 | -0.941 | -2.367 | -0.369 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2182 | 1.3749 | 2.5905 | 2.0054 | 2.0033 | 3.1338 | 3.1549 | C2 | 1.2182 | 2.5905 | 1.3749 | 3.1338 | 3.1549 | 2.0054 | 2.0033 | N3 | 1.3749 | 2.5905 | 3.9637 | 1.0181 | 1.0182 | 4.4795 | 4.4706 | N4 | 2.5905 | 1.3749 | 3.9637 | 4.4795 | 4.4706 | 1.0181 | 1.0182 | H5 | 2.0054 | 3.1338 | 1.0181 | 4.4795 | 1.6650 | 4.8327 | 4.9753 | H6 | 2.0033 | 3.1549 | 1.0182 | 4.4706 | 1.6650 | 4.9753 | 5.0934 | H7 | 3.1338 | 2.0054 | 4.4795 | 1.0181 | 4.8327 | 4.9753 | 1.6650 | H8 | 3.1549 | 2.0033 | 4.4706 | 1.0182 | 4.9753 | 5.0934 | 1.6650 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 174.814 | C1 | N3 | H5 | 113.024 | |
C1 | N3 | H6 | 112.826 | C2 | C1 | N3 | 174.814 | |
C2 | N4 | H7 | 113.024 | C2 | N4 | H8 | 112.826 | |
H5 | N3 | H6 | 109.704 | H7 | N4 | H8 | 109.704 |