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 | -148.056474 |
Energy at 298.15K | -148.059209 |
HF Energy | -147.700111 |
Nuclear repulsion energy | 61.301620 |
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 | 3231 | 3070 | 0.00 | |||
2 | A1 | 1553 | 1475 | 0.22 | |||
3 | A1 | 1212 | 1152 | 5.20 | |||
4 | A1 | 851 | 808 | 8.36 | |||
5 | A2 | 988 | 939 | 0.00 | |||
6 | B1 | 3373 | 3205 | 9.02 | |||
7 | B1 | 1139 | 1083 | 2.57 | |||
8 | B2 | 1054 | 1002 | 38.39 | |||
9 | B2 | 660 | 627 | 4.49 |
A | B | C |
---|---|---|
1.22618 | 0.74205 | 0.51233 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.844 |
N2 | 0.000 | 0.654 | -0.559 |
N3 | 0.000 | -0.654 | -0.559 |
H4 | 0.940 | 0.000 | 1.377 |
H5 | -0.940 | 0.000 | 1.377 |
C1 | N2 | N3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.5478 | 1.5478 | 1.0803 | 1.0803 | N2 | 1.5478 | 1.3074 | 2.2486 | 2.2486 | N3 | 1.5478 | 1.3074 | 2.2486 | 2.2486 | H4 | 1.0803 | 2.2486 | 2.2486 | 1.8801 | H5 | 1.0803 | 2.2486 | 2.2486 | 1.8801 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 65.018 | C1 | N3 | N2 | 65.018 | |
N2 | C1 | N3 | 49.964 | N2 | C1 | H4 | 116.529 | |
N2 | C1 | H5 | 116.529 | N3 | C1 | H4 | 116.529 | |
N3 | C1 | H5 | 116.529 | H4 | C1 | H5 | 120.957 |