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 | -96.145483 |
Energy at 298.15K | -96.152629 |
HF Energy | -95.722048 |
Nuclear repulsion energy | 47.600026 |
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 | 3111 | 2960 | 63.01 | |||
2 | A1 | 2876 | 2737 | 3.91 | |||
3 | A1 | 1384 | 1317 | 36.64 | |||
4 | A1 | 1260 | 1199 | 274.20 | |||
5 | A1 | 945 | 900 | 39.37 | |||
6 | A2 | 302 | 287 | 0.00 | |||
7 | E | 3222 | 3065 | 3.54 | |||
7 | E | 3222 | 3065 | 3.54 | |||
8 | E | 2642 | 2514 | 1963.15 | |||
8 | E | 2642 | 2514 | 1963.15 | |||
9 | E | 1510 | 1437 | 1.61 | |||
9 | E | 1510 | 1437 | 1.61 | |||
10 | E | 1412 | 1343 | 0.90 | |||
10 | E | 1412 | 1343 | 0.90 | |||
11 | E | 1221 | 1162 | 14.36 | |||
11 | E | 1221 | 1162 | 14.36 | |||
12 | E | 874 | 831 | 71.51 | |||
12 | E | 874 | 831 | 71.51 |
A | B | C |
---|---|---|
2.73981 | 0.67518 | 0.67518 |
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 | -1.127 |
H4 | -0.894 | 0.516 | -1.127 |
H5 | 0.894 | 0.516 | -1.127 |
H6 | 0.000 | 0.987 | 1.077 |
H7 | -0.855 | -0.494 | 1.077 |
H8 | 0.855 | -0.494 | 1.077 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5004 | 1.0842 | 1.0842 | 1.0842 | 2.1174 | 2.1174 | 2.1174 | N2 | 1.5004 | 2.1022 | 2.1022 | 2.1022 | 1.0554 | 1.0554 | 1.0554 | H3 | 1.0842 | 2.1022 | 1.7883 | 1.7883 | 2.9895 | 2.4246 | 2.4246 | H4 | 1.0842 | 2.1022 | 1.7883 | 1.7883 | 2.4246 | 2.4246 | 2.9895 | H5 | 1.0842 | 2.1022 | 1.7883 | 1.7883 | 2.4246 | 2.9895 | 2.4246 | H6 | 2.1174 | 1.0554 | 2.9895 | 2.4246 | 2.4246 | 1.7102 | 1.7102 | H7 | 2.1174 | 1.0554 | 2.4246 | 2.4246 | 2.9895 | 1.7102 | 1.7102 | H8 | 2.1174 | 1.0554 | 2.4246 | 2.9895 | 2.4246 | 1.7102 | 1.7102 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.678 | C1 | N2 | H7 | 110.678 | |
C1 | N2 | H8 | 110.678 | N2 | C1 | H3 | 107.764 | |
N2 | C1 | H4 | 107.764 | N2 | C1 | H5 | 107.764 | |
H3 | C1 | H4 | 111.123 | H3 | C1 | H5 | 111.123 | |
H4 | C1 | H5 | 111.123 | H6 | N2 | H7 | 108.238 | |
H6 | N2 | H8 | 108.238 | H7 | N2 | H8 | 108.238 |