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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -148.252061 |
Energy at 298.15K | -148.254983 |
HF Energy | -147.834123 |
Nuclear repulsion energy | 64.481647 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3250 | 3008 | 5.01 | |||
2 | A1 | 1825 | 1689 | 26.88 | |||
3 | A1 | 1579 | 1462 | 2.26 | |||
4 | A1 | 1132 | 1048 | 2.60 | |||
5 | A2 | 1044 | 967 | 0.00 | |||
6 | B1 | 3362 | 3113 | 17.02 | |||
7 | B1 | 1202 | 1113 | 4.90 | |||
8 | B2 | 1097 | 1015 | 30.25 | |||
9 | B2 | 916 | 848 | 18.69 |
A | B | C |
---|---|---|
1.38009 | 0.80872 | 0.56978 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.797 |
N2 | 0.000 | 0.612 | -0.534 |
N3 | 0.000 | -0.612 | -0.534 |
H4 | 0.928 | 0.000 | 1.349 |
H5 | -0.928 | 0.000 | 1.349 |
C1 | N2 | N3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.4649 | 1.4649 | 1.0799 | 1.0799 | N2 | 1.4649 | 1.2233 | 2.1866 | 2.1866 | N3 | 1.4649 | 1.2233 | 2.1866 | 2.1866 | H4 | 1.0799 | 2.1866 | 2.1866 | 1.8565 | H5 | 1.0799 | 2.1866 | 2.1866 | 1.8565 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 65.320 | C1 | N3 | N2 | 65.320 | |
N2 | C1 | N3 | 49.360 | N2 | C1 | H4 | 117.667 | |
N2 | C1 | H5 | 117.667 | N3 | C1 | H4 | 117.667 | |
N3 | C1 | H5 | 117.667 | H4 | C1 | H5 | 118.537 |