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 | -96.105130 |
Energy at 298.15K | -96.112330 |
HF Energy | -95.715406 |
Nuclear repulsion energy | 47.591152 |
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 | 3128 | 2925 | 53.55 | |||
2 | A1 | 2938 | 2748 | 3.61 | |||
3 | A1 | 1425 | 1333 | 41.17 | |||
4 | A1 | 1342 | 1255 | 274.60 | |||
5 | A1 | 961 | 899 | 45.09 | |||
6 | A2 | 317 | 297 | 0.00 | |||
7 | E | 3230 | 3021 | 3.06 | |||
7 | E | 3230 | 3021 | 3.06 | |||
8 | E | 2706 | 2531 | 2091.16 | |||
8 | E | 2706 | 2531 | 2091.16 | |||
9 | E | 1523 | 1424 | 0.13 | |||
9 | E | 1523 | 1424 | 0.13 | |||
10 | E | 1431 | 1338 | 5.35 | |||
10 | E | 1431 | 1338 | 5.35 | |||
11 | E | 1262 | 1180 | 15.40 | |||
11 | E | 1262 | 1180 | 15.40 | |||
12 | E | 897 | 839 | 74.40 | |||
12 | E | 897 | 839 | 74.40 |
A | B | C |
---|---|---|
2.74426 | 0.67415 | 0.67415 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.796 |
N2 | 0.000 | 0.000 | 0.704 |
H3 | 0.000 | -1.032 | -1.131 |
H4 | -0.894 | 0.516 | -1.131 |
H5 | 0.894 | 0.516 | -1.131 |
H6 | 0.000 | 0.983 | 1.079 |
H7 | -0.851 | -0.491 | 1.079 |
H8 | 0.851 | -0.491 | 1.079 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5002 | 1.0855 | 1.0855 | 1.0855 | 2.1166 | 2.1166 | 2.1166 | N2 | 1.5002 | 2.1061 | 2.1061 | 2.1061 | 1.0518 | 1.0518 | 1.0518 | H3 | 1.0855 | 2.1061 | 1.7881 | 1.7881 | 2.9909 | 2.4293 | 2.4293 | H4 | 1.0855 | 2.1061 | 1.7881 | 1.7881 | 2.4293 | 2.4293 | 2.9909 | H5 | 1.0855 | 2.1061 | 1.7881 | 1.7881 | 2.4293 | 2.9909 | 2.4293 | H6 | 2.1166 | 1.0518 | 2.9909 | 2.4293 | 2.4293 | 1.7023 | 1.7023 | H7 | 2.1166 | 1.0518 | 2.4293 | 2.4293 | 2.9909 | 1.7023 | 1.7023 | H8 | 2.1166 | 1.0518 | 2.4293 | 2.9909 | 2.4293 | 1.7023 | 1.7023 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.855 | C1 | N2 | H7 | 110.855 | |
C1 | N2 | H8 | 110.855 | N2 | C1 | H3 | 108.005 | |
N2 | C1 | H4 | 108.005 | N2 | C1 | H5 | 108.005 | |
H3 | C1 | H4 | 110.896 | H3 | C1 | H5 | 110.896 | |
H4 | C1 | H5 | 110.896 | H6 | N2 | H7 | 108.053 | |
H6 | N2 | H8 | 108.053 | H7 | N2 | H8 | 108.053 |