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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -81.753435 |
Energy at 298.15K | -81.757712 |
HF Energy | -81.488581 |
Nuclear repulsion energy | 32.159622 |
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 | 3623 | 3430 | 27.99 | |||
2 | A1 | 2631 | 2491 | 92.21 | |||
3 | A1 | 1703 | 1612 | 87.98 | |||
4 | A1 | 1398 | 1323 | 57.04 | |||
5 | A1 | 1184 | 1121 | 0.38 | |||
6 | A2 | 880 | 833 | 0.00 | |||
7 | B1 | 1032 | 977 | 35.92 | |||
8 | B1 | 621 | 588 | 253.26 | |||
9 | B2 | 3720 | 3521 | 22.76 | |||
10 | B2 | 2713 | 2568 | 159.51 | |||
11 | B2 | 1159 | 1097 | 41.68 | |||
12 | B2 | 755 | 715 | 0.04 |
A | B | C |
---|---|---|
4.61241 | 0.91415 | 0.76294 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.780 |
N2 | 0.000 | 0.000 | 0.613 |
H3 | 0.000 | 1.048 | -1.363 |
H4 | 0.000 | -1.048 | -1.363 |
H5 | 0.000 | 0.846 | 1.167 |
H6 | 0.000 | -0.846 | 1.167 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3927 | 1.1991 | 1.1991 | 2.1226 | 2.1226 | N2 | 1.3927 | 2.2367 | 2.2367 | 1.0113 | 1.0113 | H3 | 1.1991 | 2.2367 | 2.0951 | 2.5382 | 3.1604 | H4 | 1.1991 | 2.2367 | 2.0951 | 3.1604 | 2.5382 | H5 | 2.1226 | 1.0113 | 2.5382 | 3.1604 | 1.6922 | H6 | 2.1226 | 1.0113 | 3.1604 | 2.5382 | 1.6922 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.215 | B1 | N2 | H6 | 123.215 | |
N2 | B1 | H3 | 119.121 | N2 | B1 | H4 | 119.121 | |
H3 | B1 | H4 | 121.759 | H5 | N2 | H6 | 113.571 |