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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -96.183470 |
Energy at 298.15K | -96.190622 |
HF Energy | -95.722258 |
Nuclear repulsion energy | 47.677620 |
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 | 3109 | 3109 | 62.52 | |||
2 | A1 | 2877 | 2877 | 3.64 | |||
3 | A1 | 1388 | 1388 | 35.79 | |||
4 | A1 | 1266 | 1266 | 277.88 | |||
5 | A1 | 952 | 952 | 40.26 | |||
6 | A2 | 303 | 303 | 0.00 | |||
7 | E | 3219 | 3219 | 3.30 | |||
7 | E | 3219 | 3219 | 3.30 | |||
8 | E | 2639 | 2639 | 2006.50 | |||
8 | E | 2639 | 2639 | 2006.51 | |||
9 | E | 1513 | 1513 | 1.60 | |||
9 | E | 1513 | 1513 | 1.60 | |||
10 | E | 1418 | 1418 | 1.28 | |||
10 | E | 1418 | 1418 | 1.28 | |||
11 | E | 1223 | 1223 | 13.70 | |||
11 | E | 1223 | 1223 | 13.70 | |||
12 | E | 876 | 876 | 74.94 | |||
12 | E | 876 | 876 | 74.94 |
A | B | C |
---|---|---|
2.75033 | 0.67735 | 0.67735 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.794 |
N2 | 0.000 | 0.000 | 0.702 |
H3 | 0.000 | -1.030 | -1.127 |
H4 | -0.892 | 0.515 | -1.127 |
H5 | 0.892 | 0.515 | -1.127 |
H6 | 0.000 | 0.983 | 1.077 |
H7 | -0.851 | -0.492 | 1.077 |
H8 | 0.851 | -0.492 | 1.077 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4965 | 1.0823 | 1.0823 | 1.0823 | 2.1140 | 2.1140 | 2.1140 | N2 | 1.4965 | 2.0992 | 2.0992 | 2.0992 | 1.0523 | 1.0523 | 1.0523 | H3 | 1.0823 | 2.0992 | 1.7838 | 1.7838 | 2.9851 | 2.4235 | 2.4235 | H4 | 1.0823 | 2.0992 | 1.7838 | 1.7838 | 2.4235 | 2.4235 | 2.9851 | H5 | 1.0823 | 2.0992 | 1.7838 | 1.7838 | 2.4235 | 2.9851 | 2.4235 | H6 | 2.1140 | 1.0523 | 2.9851 | 2.4235 | 2.4235 | 1.7029 | 1.7029 | H7 | 2.1140 | 1.0523 | 2.4235 | 2.4235 | 2.9851 | 1.7029 | 1.7029 | H8 | 2.1140 | 1.0523 | 2.4235 | 2.9851 | 2.4235 | 1.7029 | 1.7029 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.876 | C1 | N2 | H7 | 110.876 | |
C1 | N2 | H8 | 110.876 | N2 | C1 | H3 | 107.905 | |
N2 | C1 | H4 | 107.905 | N2 | C1 | H5 | 107.905 | |
H3 | C1 | H4 | 110.991 | H3 | C1 | H5 | 110.991 | |
H4 | C1 | H5 | 110.991 | H6 | N2 | H7 | 108.031 | |
H6 | N2 | H8 | 108.031 | H7 | N2 | H8 | 108.031 |