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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -82.880681 |
Energy at 298.15K | -82.887543 |
HF Energy | -82.611335 |
Nuclear repulsion energy | 40.479712 |
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 | 3543 | 3273 | 9.18 | |||
2 | A1 | 2532 | 2339 | 70.54 | |||
3 | A1 | 1427 | 1318 | 155.37 | |||
4 | A1 | 1235 | 1140 | 114.43 | |||
5 | A1 | 665 | 614 | 18.15 | |||
6 | A2 | 264 | 244 | 0.00 | |||
7 | E | 3665 | 3385 | 35.38 | |||
7 | E | 3665 | 3385 | 35.38 | |||
8 | E | 2602 | 2403 | 233.03 | |||
8 | E | 2602 | 2403 | 233.03 | |||
9 | E | 1757 | 1623 | 34.47 | |||
9 | E | 1757 | 1623 | 34.47 | |||
10 | E | 1238 | 1144 | 6.24 | |||
10 | E | 1238 | 1144 | 6.24 | |||
11 | E | 1105 | 1021 | 46.00 | |||
11 | E | 1105 | 1021 | 46.00 | |||
12 | E | 668 | 617 | 2.62 | |||
12 | E | 668 | 617 | 2.62 |
A | B | C |
---|---|---|
2.45471 | 0.58486 | 0.58486 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.936 |
N2 | 0.000 | 0.000 | 0.730 |
H3 | 0.000 | -1.171 | -1.241 |
H4 | -1.014 | 0.586 | -1.241 |
H5 | 1.014 | 0.586 | -1.241 |
H6 | 0.000 | 0.948 | 1.096 |
H7 | -0.821 | -0.474 | 1.096 |
H8 | 0.821 | -0.474 | 1.096 |
B1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.6662 | 1.2103 | 1.2103 | 1.2103 | 2.2422 | 2.2422 | 2.2422 | N2 | 1.6662 | 2.2929 | 2.2929 | 2.2929 | 1.0165 | 1.0165 | 1.0165 | H3 | 1.2103 | 2.2929 | 2.0286 | 2.0286 | 3.1549 | 2.5730 | 2.5730 | H4 | 1.2103 | 2.2929 | 2.0286 | 2.0286 | 2.5730 | 2.5730 | 3.1549 | H5 | 1.2103 | 2.2929 | 2.0286 | 2.0286 | 2.5730 | 3.1549 | 2.5730 | H6 | 2.2422 | 1.0165 | 3.1549 | 2.5730 | 2.5730 | 1.6428 | 1.6428 | H7 | 2.2422 | 1.0165 | 2.5730 | 2.5730 | 3.1549 | 1.6428 | 1.6428 | H8 | 2.2422 | 1.0165 | 2.5730 | 3.1549 | 2.5730 | 1.6428 | 1.6428 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H6 | 111.070 | B1 | N2 | H7 | 111.070 | |
B1 | N2 | H8 | 111.070 | N2 | B1 | H3 | 104.596 | |
N2 | B1 | H4 | 104.596 | N2 | B1 | H5 | 104.596 | |
H3 | B1 | H4 | 113.875 | H3 | B1 | H5 | 113.875 | |
H4 | B1 | H5 | 113.875 | H6 | N2 | H7 | 107.826 | |
H6 | N2 | H8 | 107.826 | H7 | N2 | H8 | 107.826 |