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 | -81.760435 |
Energy at 298.15K | -81.764695 |
HF Energy | -81.488420 |
Nuclear repulsion energy | 32.098306 |
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 | 3594 | 3431 | ||||
2 | A1 | 2626 | 2507 | ||||
3 | A1 | 1689 | 1613 | ||||
4 | A1 | 1382 | 1319 | ||||
5 | A1 | 1178 | 1125 | ||||
6 | A2 | 882 | 842 | ||||
7 | B1 | 1019 | 973 | ||||
8 | B1 | 607 | 579 | ||||
9 | B2 | 3695 | 3528 | ||||
10 | B2 | 2710 | 2587 | ||||
11 | B2 | 1150 | 1098 | ||||
12 | B2 | 748 | 714 |
A | B | C |
---|---|---|
4.59505 | 0.91052 | 0.75993 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.782 |
N2 | 0.000 | 0.000 | 0.614 |
H3 | 0.000 | 1.049 | -1.363 |
H4 | 0.000 | -1.049 | -1.363 |
H5 | 0.000 | 0.848 | 1.169 |
H6 | 0.000 | -0.848 | 1.169 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3965 | 1.1995 | 1.1995 | 2.1273 | 2.1273 | N2 | 1.3965 | 2.2387 | 2.2387 | 1.0132 | 1.0132 | H3 | 1.1995 | 2.2387 | 2.0987 | 2.5401 | 3.1641 | H4 | 1.1995 | 2.2387 | 2.0987 | 3.1641 | 2.5401 | H5 | 2.1273 | 1.0132 | 2.5401 | 3.1641 | 1.6958 | H6 | 2.1273 | 1.0132 | 3.1641 | 2.5401 | 1.6958 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.185 | B1 | N2 | H6 | 123.185 | |
N2 | B1 | H3 | 118.976 | N2 | B1 | H4 | 118.976 | |
H3 | B1 | H4 | 122.048 | H5 | N2 | H6 | 113.631 |