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 | -81.790450 |
Energy at 298.15K | -81.794715 |
HF Energy | -81.498922 |
Nuclear repulsion energy | 32.067927 |
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 | 3641 | 3483 | 30.24 | |||
2 | A1 | 2602 | 2489 | 101.41 | |||
3 | A1 | 1649 | 1578 | 72.51 | |||
4 | A1 | 1384 | 1324 | 57.13 | |||
5 | A1 | 1170 | 1119 | 0.06 | |||
6 | A2 | 876 | 838 | 0.00 | |||
7 | B1 | 1028 | 983 | 28.24 | |||
8 | B1 | 594 | 568 | 185.03 | |||
9 | B2 | 3747 | 3584 | 27.53 | |||
10 | B2 | 2678 | 2562 | 176.24 | |||
11 | B2 | 1145 | 1096 | 36.49 | |||
12 | B2 | 747 | 714 | 0.40 |
A | B | C |
---|---|---|
4.54847 | 0.91131 | 0.75920 |
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 | 0.614 |
H3 | 0.000 | 1.058 | -1.367 |
H4 | 0.000 | -1.058 | -1.367 |
H5 | 0.000 | 0.848 | 1.168 |
H6 | 0.000 | -0.848 | 1.168 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3943 | 1.2100 | 1.2100 | 2.1252 | 2.1252 | N2 | 1.3943 | 2.2463 | 2.2463 | 1.0132 | 1.0132 | H3 | 1.2100 | 2.2463 | 2.1159 | 2.5444 | 3.1723 | H4 | 1.2100 | 2.2463 | 2.1159 | 3.1723 | 2.5444 | H5 | 2.1252 | 1.0132 | 2.5444 | 3.1723 | 1.6965 | H6 | 2.1252 | 1.0132 | 3.1723 | 2.5444 | 1.6965 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.160 | B1 | N2 | H6 | 123.160 | |
N2 | B1 | H3 | 119.033 | N2 | B1 | H4 | 119.033 | |
H3 | B1 | H4 | 121.935 | H5 | N2 | H6 | 113.679 |