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 | -81.638616 |
Energy at 298.15K | -81.642991 |
HF Energy | -81.462014 |
Nuclear repulsion energy | 31.999411 |
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 | 3624 | 3399 | 17.13 | |||
2 | A1 | 2596 | 2435 | 93.39 | |||
3 | A1 | 1759 | 1650 | 77.78 | |||
4 | A1 | 1378 | 1292 | 70.75 | |||
5 | A1 | 1177 | 1104 | 0.76 | |||
6 | A2 | 875 | 821 | 0.00 | |||
7 | B1 | 1024 | 960 | 76.39 | |||
8 | B1 | 805 | 755 | 326.22 | |||
9 | B2 | 3724 | 3492 | 14.57 | |||
10 | B2 | 2671 | 2505 | 192.73 | |||
11 | B2 | 1201 | 1126 | 52.16 | |||
12 | B2 | 783 | 734 | 0.02 |
A | B | C |
---|---|---|
4.60801 | 0.89970 | 0.75273 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.785 |
N2 | 0.000 | 0.000 | 0.620 |
H3 | 0.000 | 1.047 | -1.377 |
H4 | 0.000 | -1.047 | -1.377 |
H5 | 0.000 | 0.848 | 1.169 |
H6 | 0.000 | -0.848 | 1.169 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4050 | 1.2025 | 1.2025 | 2.1304 | 2.1304 | N2 | 1.4050 | 2.2543 | 2.2543 | 1.0103 | 1.0103 | H3 | 1.2025 | 2.2543 | 2.0941 | 2.5537 | 3.1736 | H4 | 1.2025 | 2.2543 | 2.0941 | 3.1736 | 2.5537 | H5 | 2.1304 | 1.0103 | 2.5537 | 3.1736 | 1.6955 | H6 | 2.1304 | 1.0103 | 3.1736 | 2.5537 | 1.6955 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 122.952 | B1 | N2 | H6 | 122.952 | |
N2 | B1 | H3 | 119.462 | N2 | B1 | H4 | 119.462 | |
H3 | B1 | H4 | 121.076 | H5 | N2 | H6 | 114.097 |