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 | -83.052120 |
Energy at 298.15K | -83.058976 |
HF Energy | -82.659002 |
Nuclear repulsion energy | 40.770818 |
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 | 3495 | 3319 | 4.37 | 122.77 | 0.00 | 0.00 |
2 | A1 | 2483 | 2358 | 57.37 | 258.33 | 0.02 | 0.03 |
3 | A1 | 1329 | 1262 | 130.71 | 0.42 | 0.26 | 0.42 |
4 | A1 | 1211 | 1150 | 143.16 | 1.08 | 0.21 | 0.34 |
5 | A1 | 686 | 651 | 12.03 | 6.28 | 0.33 | 0.49 |
6 | A2 | 263 | 250 | 0.00 | 0.00 | 0.75 | 0.85 |
7 | E | 3624 | 3442 | 46.38 | 30.00 | 0.75 | 0.86 |
7 | E | 3624 | 3442 | 46.38 | 30.00 | 0.75 | 0.86 |
8 | E | 2549 | 2421 | 255.38 | 58.23 | 0.75 | 0.86 |
8 | E | 2549 | 2421 | 255.38 | 58.23 | 0.75 | 0.86 |
9 | E | 1676 | 1591 | 26.72 | 2.88 | 0.75 | 0.86 |
9 | E | 1676 | 1591 | 26.72 | 2.88 | 0.75 | 0.86 |
10 | E | 1217 | 1156 | 6.08 | 3.72 | 0.75 | 0.86 |
10 | E | 1217 | 1156 | 6.08 | 3.72 | 0.75 | 0.86 |
11 | E | 1080 | 1026 | 29.43 | 1.12 | 0.75 | 0.86 |
11 | E | 1080 | 1026 | 29.43 | 1.12 | 0.75 | 0.86 |
12 | E | 648 | 616 | 1.22 | 0.32 | 0.75 | 0.86 |
12 | E | 648 | 616 | 1.22 | 0.32 | 0.75 | 0.86 |
A | B | C |
---|---|---|
2.47683 | 0.59634 | 0.59634 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.924 |
N2 | 0.000 | 0.000 | 0.723 |
H3 | 0.000 | -1.165 | -1.233 |
H4 | -1.009 | 0.583 | -1.233 |
H5 | 1.009 | 0.583 | -1.233 |
H6 | 0.000 | 0.945 | 1.086 |
H7 | -0.819 | -0.473 | 1.086 |
H8 | 0.819 | -0.473 | 1.086 |
B1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.6469 | 1.2054 | 1.2054 | 1.2054 | 2.2206 | 2.2206 | 2.2206 | N2 | 1.6469 | 2.2764 | 2.2764 | 2.2764 | 1.0123 | 1.0123 | 1.0123 | H3 | 1.2054 | 2.2764 | 2.0182 | 2.0182 | 3.1349 | 2.5541 | 2.5541 | H4 | 1.2054 | 2.2764 | 2.0182 | 2.0182 | 2.5541 | 2.5541 | 3.1349 | H5 | 1.2054 | 2.2764 | 2.0182 | 2.0182 | 2.5541 | 3.1349 | 2.5541 | H6 | 2.2206 | 1.0123 | 3.1349 | 2.5541 | 2.5541 | 1.6371 | 1.6371 | H7 | 2.2206 | 1.0123 | 2.5541 | 2.5541 | 3.1349 | 1.6371 | 1.6371 | H8 | 2.2206 | 1.0123 | 2.5541 | 3.1349 | 2.5541 | 1.6371 | 1.6371 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H6 | 110.985 | B1 | N2 | H7 | 110.985 | |
B1 | N2 | H8 | 110.985 | N2 | B1 | H3 | 104.839 | |
N2 | B1 | H4 | 104.839 | N2 | B1 | H5 | 104.839 | |
H3 | B1 | H4 | 113.679 | H3 | B1 | H5 | 113.679 | |
H4 | B1 | H5 | 113.679 | H6 | N2 | H7 | 107.916 | |
H6 | N2 | H8 | 107.916 | H7 | N2 | H8 | 107.916 |