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 | -96.080383 |
Energy at 298.15K | -96.087556 |
HF Energy | -95.721084 |
Nuclear repulsion energy | 47.473646 |
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 | 3113 | 3017 | 66.23 | |||
2 | A1 | 3022 | 2929 | 118.05 | |||
3 | A1 | 1402 | 1359 | 7.31 | |||
4 | A1 | 1360 | 1318 | 702.52 | |||
5 | A1 | 972 | 942 | 54.45 | |||
6 | A2 | 295 | 286 | 0.00 | |||
7 | E | 3231 | 3132 | 0.41 | |||
7 | E | 3231 | 3132 | 0.41 | |||
8 | E | 3001 | 2909 | 2623.63 | |||
8 | E | 3001 | 2909 | 2623.64 | |||
9 | E | 1510 | 1464 | 100.83 | |||
9 | E | 1510 | 1464 | 100.83 | |||
10 | E | 1487 | 1441 | 0.04 | |||
10 | E | 1487 | 1441 | 0.04 | |||
11 | E | 1242 | 1204 | 0.14 | |||
11 | E | 1242 | 1204 | 0.14 | |||
12 | E | 886 | 858 | 91.52 | |||
12 | E | 886 | 858 | 91.52 |
A | B | C |
---|---|---|
2.74345 | 0.66902 | 0.66902 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.799 |
N2 | 0.000 | 0.000 | 0.705 |
H3 | 0.000 | -1.042 | -1.138 |
H4 | -0.902 | 0.521 | -1.138 |
H5 | 0.902 | 0.521 | -1.138 |
H6 | 0.000 | 0.973 | 1.090 |
H7 | -0.843 | -0.487 | 1.090 |
H8 | 0.843 | -0.487 | 1.090 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5042 | 1.0952 | 1.0952 | 1.0952 | 2.1245 | 2.1245 | 2.1245 | N2 | 1.5042 | 2.1169 | 2.1169 | 2.1169 | 1.0465 | 1.0465 | 1.0465 | H3 | 1.0952 | 2.1169 | 1.8040 | 1.8040 | 3.0033 | 2.4451 | 2.4451 | H4 | 1.0952 | 2.1169 | 1.8040 | 1.8040 | 2.4451 | 2.4451 | 3.0033 | H5 | 1.0952 | 2.1169 | 1.8040 | 1.8040 | 2.4451 | 3.0033 | 2.4451 | H6 | 2.1245 | 1.0465 | 3.0033 | 2.4451 | 2.4451 | 1.6860 | 1.6860 | H7 | 2.1245 | 1.0465 | 2.4451 | 2.4451 | 3.0033 | 1.6860 | 1.6860 | H8 | 2.1245 | 1.0465 | 2.4451 | 3.0033 | 2.4451 | 1.6860 | 1.6860 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 111.539 | C1 | N2 | H7 | 111.539 | |
C1 | N2 | H8 | 111.539 | N2 | C1 | H3 | 108.017 | |
N2 | C1 | H4 | 108.017 | N2 | C1 | H5 | 108.017 | |
H3 | C1 | H4 | 110.886 | H3 | C1 | H5 | 110.886 | |
H4 | C1 | H5 | 110.886 | H6 | N2 | H7 | 107.327 | |
H6 | N2 | H8 | 107.327 | H7 | N2 | H8 | 107.327 |