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 | -83.014346 |
Energy at 298.15K | -83.021240 |
HF Energy | -82.629318 |
Nuclear repulsion energy | 40.801695 |
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 | 3559 | 3559 | 9.01 | |||
2 | A1 | 2543 | 2543 | 63.94 | |||
3 | A1 | 1370 | 1370 | 128.60 | |||
4 | A1 | 1238 | 1238 | 112.73 | |||
5 | A1 | 699 | 699 | 10.57 | |||
6 | A2 | 269 | 269 | 0.00 | |||
7 | E | 3677 | 3677 | 42.35 | |||
7 | E | 3677 | 3677 | 42.35 | |||
8 | E | 2619 | 2619 | 189.97 | |||
8 | E | 2619 | 2619 | 189.97 | |||
9 | E | 1713 | 1713 | 28.28 | |||
9 | E | 1713 | 1713 | 28.28 | |||
10 | E | 1239 | 1239 | 3.10 | |||
10 | E | 1239 | 1239 | 3.10 | |||
11 | E | 1105 | 1105 | 33.28 | |||
11 | E | 1105 | 1105 | 33.28 | |||
12 | E | 664 | 664 | 3.49 | |||
12 | E | 664 | 664 | 3.49 |
A | B | C |
---|---|---|
2.48268 | 0.59722 | 0.59722 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.923 |
N2 | 0.000 | 0.000 | 0.722 |
H3 | 0.000 | -1.164 | -1.232 |
H4 | -1.008 | 0.582 | -1.232 |
H5 | 1.008 | 0.582 | -1.232 |
H6 | 0.000 | 0.944 | 1.086 |
H7 | -0.818 | -0.472 | 1.086 |
H8 | 0.818 | -0.472 | 1.086 |
B1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.6453 | 1.2041 | 1.2041 | 1.2041 | 2.2201 | 2.2201 | 2.2201 | N2 | 1.6453 | 2.2744 | 2.2744 | 2.2744 | 1.0119 | 1.0119 | 1.0119 | H3 | 1.2041 | 2.2744 | 2.0157 | 2.0157 | 3.1332 | 2.5536 | 2.5536 | H4 | 1.2041 | 2.2744 | 2.0157 | 2.0157 | 2.5536 | 2.5536 | 3.1332 | H5 | 1.2041 | 2.2744 | 2.0157 | 2.0157 | 2.5536 | 3.1332 | 2.5536 | H6 | 2.2201 | 1.0119 | 3.1332 | 2.5536 | 2.5536 | 1.6353 | 1.6353 | H7 | 2.2201 | 1.0119 | 2.5536 | 2.5536 | 3.1332 | 1.6353 | 1.6353 | H8 | 2.2201 | 1.0119 | 2.5536 | 3.1332 | 2.5536 | 1.6353 | 1.6353 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H6 | 111.085 | B1 | N2 | H7 | 111.085 | |
B1 | N2 | H8 | 111.085 | N2 | B1 | H3 | 104.863 | |
N2 | B1 | H4 | 104.863 | N2 | B1 | H5 | 104.863 | |
H3 | B1 | H4 | 113.660 | H3 | B1 | H5 | 113.660 | |
H4 | B1 | H5 | 113.660 | H6 | N2 | H7 | 107.811 | |
H6 | N2 | H8 | 107.811 | H7 | N2 | H8 | 107.811 |