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 | -81.859665 |
Energy at 298.15K | -81.863902 |
HF Energy | -81.524159 |
Nuclear repulsion energy | 32.314056 |
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 | 3672 | 3428 | 28.84 | |||
2 | A1 | 2644 | 2469 | 101.91 | |||
3 | A1 | 1677 | 1566 | 89.23 | |||
4 | A1 | 1394 | 1302 | 70.77 | |||
5 | A1 | 1186 | 1108 | 0.74 | |||
6 | A2 | 866 | 808 | 0.00 | |||
7 | B1 | 1034 | 966 | 33.81 | |||
8 | B1 | 540 | 505 | 222.99 | |||
9 | B2 | 3770 | 3520 | 28.41 | |||
10 | B2 | 2728 | 2547 | 169.40 | |||
11 | B2 | 1158 | 1082 | 44.35 | |||
12 | B2 | 755 | 705 | 0.04 |
A | B | C |
---|---|---|
4.67714 | 0.92017 | 0.76890 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.778 |
N2 | 0.000 | 0.000 | 0.612 |
H3 | 0.000 | 1.040 | -1.356 |
H4 | 0.000 | -1.040 | -1.356 |
H5 | 0.000 | 0.841 | 1.160 |
H6 | 0.000 | -0.841 | 1.160 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3899 | 1.1897 | 1.1897 | 2.1125 | 2.1125 | N2 | 1.3899 | 2.2258 | 2.2258 | 1.0037 | 1.0037 | H3 | 1.1897 | 2.2258 | 2.0796 | 2.5240 | 3.1412 | H4 | 1.1897 | 2.2258 | 2.0796 | 3.1412 | 2.5240 | H5 | 2.1125 | 1.0037 | 2.5240 | 3.1412 | 1.6816 | H6 | 2.1125 | 1.0037 | 3.1412 | 2.5240 | 1.6816 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.097 | B1 | N2 | H6 | 123.097 | |
N2 | B1 | H3 | 119.076 | N2 | B1 | H4 | 119.076 | |
H3 | B1 | H4 | 121.847 | H5 | N2 | H6 | 113.806 |