Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -81.799962 |
Energy at 298.15K | -81.804204 |
HF Energy | -81.498684 |
Nuclear repulsion energy | 31.987083 |
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 | 3603 | 3527 | ||||
2 | A1 | 2587 | 2532 | ||||
3 | A1 | 1630 | 1595 | ||||
4 | A1 | 1364 | 1335 | ||||
5 | A1 | 1159 | 1134 | ||||
6 | A2 | 870 | 852 | ||||
7 | B1 | 1009 | 987 | ||||
8 | B1 | 578 | 566 | ||||
9 | B2 | 3710 | 3632 | ||||
10 | B2 | 2664 | 2607 | ||||
11 | B2 | 1133 | 1109 | ||||
12 | B2 | 735 | 720 |
A | B | C |
---|---|---|
4.52608 | 0.90652 | 0.75525 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.783 |
N2 | 0.000 | 0.000 | 0.616 |
H3 | 0.000 | 1.061 | -1.368 |
H4 | 0.000 | -1.061 | -1.368 |
H5 | 0.000 | 0.850 | 1.171 |
H6 | 0.000 | -0.850 | 1.171 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3990 | 1.2112 | 1.2112 | 2.1314 | 2.1314 | N2 | 1.3990 | 2.2497 | 2.2497 | 1.0156 | 1.0156 | H3 | 1.2112 | 2.2497 | 2.1213 | 2.5481 | 3.1781 | H4 | 1.2112 | 2.2497 | 2.1213 | 3.1781 | 2.5481 | H5 | 2.1314 | 1.0156 | 2.5481 | 3.1781 | 1.7004 | H6 | 2.1314 | 1.0156 | 3.1781 | 2.5481 | 1.7004 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.159 | B1 | N2 | H6 | 123.159 | |
N2 | B1 | H3 | 118.876 | N2 | B1 | H4 | 118.876 | |
H3 | B1 | H4 | 122.247 | H5 | N2 | H6 | 113.683 |