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 | -149.703712 |
Energy at 298.15K | -149.711737 |
HF Energy | -149.401657 |
Nuclear repulsion energy | 82.087572 |
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 | 3485 | 3242 | 4.10 | |||
2 | A1 | 3135 | 2918 | 37.91 | |||
3 | A1 | 1789 | 1665 | 36.27 | |||
4 | A1 | 1582 | 1472 | 0.87 | |||
5 | A1 | 1110 | 1033 | 66.05 | |||
6 | A1 | 803 | 747 | 8.86 | |||
7 | A1 | 453 | 422 | 5.01 | |||
8 | A2 | 3579 | 3330 | 0.00 | |||
9 | A2 | 1461 | 1360 | 0.00 | |||
10 | A2 | 1114 | 1036 | 0.00 | |||
11 | A2 | 294 | 273 | 0.00 | |||
12 | B1 | 3579 | 3330 | 2.83 | |||
13 | B1 | 3180 | 2959 | 27.69 | |||
14 | B1 | 1420 | 1321 | 0.14 | |||
15 | B1 | 857 | 797 | 0.08 | |||
16 | B1 | 431 | 401 | 122.65 | |||
17 | B2 | 3483 | 3241 | 1.02 | |||
18 | B2 | 1777 | 1654 | 1.11 | |||
19 | B2 | 1450 | 1350 | 6.91 | |||
20 | B2 | 1072 | 997 | 20.71 | |||
21 | B2 | 709 | 660 | 559.95 |
A | B | C |
---|---|---|
1.16615 | 0.29146 | 0.26527 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.560 |
N2 | 0.000 | 1.278 | -0.192 |
N3 | 0.000 | -1.278 | -0.192 |
H4 | 0.883 | 0.000 | 1.202 |
H5 | -0.883 | 0.000 | 1.202 |
H6 | 0.834 | 1.385 | -0.768 |
H7 | -0.834 | 1.385 | -0.768 |
H8 | -0.834 | -1.385 | -0.768 |
H9 | 0.834 | -1.385 | -0.768 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4830 | 1.4830 | 1.0910 | 1.0910 | 2.0928 | 2.0928 | 2.0928 | 2.0928 | N2 | 1.4830 | 2.5556 | 2.0869 | 2.0869 | 1.0190 | 1.0190 | 2.8495 | 2.8495 | N3 | 1.4830 | 2.5556 | 2.0869 | 2.0869 | 2.8495 | 2.8495 | 1.0190 | 1.0190 | H4 | 1.0910 | 2.0869 | 2.0869 | 1.7650 | 2.4089 | 2.9573 | 2.9573 | 2.4089 | H5 | 1.0910 | 2.0869 | 2.0869 | 1.7650 | 2.9573 | 2.4089 | 2.4089 | 2.9573 | H6 | 2.0928 | 1.0190 | 2.8495 | 2.4089 | 2.9573 | 1.6675 | 3.2339 | 2.7708 | H7 | 2.0928 | 1.0190 | 2.8495 | 2.9573 | 2.4089 | 1.6675 | 2.7708 | 3.2339 | H8 | 2.0928 | 2.8495 | 1.0190 | 2.9573 | 2.4089 | 3.2339 | 2.7708 | 1.6675 | H9 | 2.0928 | 2.8495 | 1.0190 | 2.4089 | 2.9573 | 2.7708 | 3.2339 | 1.6675 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 112.199 | C1 | N2 | H7 | 112.199 | |
C1 | N3 | H8 | 112.199 | C1 | N3 | H9 | 112.199 | |
N2 | C1 | N3 | 119.006 | N2 | C1 | H4 | 107.360 | |
N2 | C1 | H5 | 107.360 | N3 | C1 | H4 | 107.360 | |
N3 | C1 | H5 | 107.360 | H4 | C1 | H5 | 107.979 | |
H6 | N2 | H7 | 109.801 | H8 | N3 | H9 | 109.801 |