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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -186.604645 |
Energy at 298.15K | |
HF Energy | -185.826094 |
Nuclear repulsion energy | 92.206696 |
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' | 3217 | 3120 | ||||
2 | A' | 3093 | 2999 | ||||
3 | A' | 2255 | 2187 | ||||
4 | A' | 1669 | 1618 | ||||
5 | A' | 1495 | 1449 | ||||
6 | A' | 1235 | 1198 | ||||
7 | A' | 936 | 907 | ||||
8 | A' | 625 | 606 | ||||
9 | A' | 247 | 240 | ||||
10 | A" | 1086 | 1053 | ||||
11 | A" | 772 | 748 | ||||
12 | A" | 364 | 353 |
A | B | C |
---|---|---|
2.07684 | 0.18209 | 0.16742 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.088 | -1.542 | 0.000 |
N2 | -0.640 | -0.488 | 0.000 |
C3 | 0.000 | 0.707 | 0.000 |
N4 | 0.455 | 1.777 | 0.000 |
H5 | -0.417 | -2.500 | 0.000 |
H6 | 1.177 | -1.517 | 0.000 |
C1 | N2 | C3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2810 | 2.2499 | 3.3392 | 1.0835 | 1.0887 | N2 | 1.2810 | 1.3549 | 2.5160 | 2.0247 | 2.0882 | C3 | 2.2499 | 1.3549 | 1.1637 | 3.2336 | 2.5161 | N4 | 3.3392 | 2.5160 | 1.1637 | 4.3655 | 3.3728 | H5 | 1.0835 | 2.0247 | 3.2336 | 4.3655 | 1.8723 | H6 | 1.0887 | 2.0882 | 2.5161 | 3.3728 | 1.8723 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 117.176 | N2 | C1 | H5 | 117.563 | |
N2 | C1 | H6 | 123.373 | N2 | C3 | N4 | 174.863 | |
H5 | C1 | H6 | 119.064 |