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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -186.399757 |
Energy at 298.15K | |
HF Energy | -185.792366 |
Nuclear repulsion energy | 92.171020 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3237 | 3091 | 6.76 | |||
2 | A' | 3118 | 2978 | 11.53 | |||
3 | A' | 2348 | 2243 | 14.48 | |||
4 | A' | 1731 | 1653 | 15.76 | |||
5 | A' | 1524 | 1456 | 10.63 | |||
6 | A' | 1251 | 1195 | 8.90 | |||
7 | A' | 947 | 905 | 4.84 | |||
8 | A' | 636 | 607 | 2.95 | |||
9 | A' | 256 | 245 | 5.75 | |||
10 | A" | 1104 | 1054 | 19.01 | |||
11 | A" | 790 | 754 | 0.83 | |||
12 | A" | 372 | 355 | 9.59 |
A | B | C |
---|---|---|
2.04216 | 0.18247 | 0.16750 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.085 | -1.537 | 0.000 |
N2 | -0.648 | -0.490 | 0.000 |
C3 | 0.000 | 0.710 | 0.000 |
N4 | 0.466 | 1.772 | 0.000 |
H5 | -0.415 | -2.503 | 0.000 |
H6 | 1.178 | -1.515 | 0.000 |
C1 | N2 | C3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2781 | 2.2487 | 3.3311 | 1.0880 | 1.0929 | N2 | 1.2781 | 1.3636 | 2.5214 | 2.0271 | 2.0937 | C3 | 2.2487 | 1.3636 | 1.1599 | 3.2402 | 2.5176 | N4 | 3.3311 | 2.5214 | 1.1599 | 4.3655 | 3.3636 | H5 | 1.0880 | 2.0271 | 3.2402 | 4.3655 | 1.8741 | H6 | 1.0929 | 2.0937 | 2.5176 | 3.3636 | 1.8741 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 116.658 | N2 | C1 | H5 | 117.682 | |
N2 | C1 | H6 | 123.834 | N2 | C3 | N4 | 175.327 | |
H5 | C1 | H6 | 118.484 |