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 | -186.611627 |
Energy at 298.15K | |
HF Energy | -185.813574 |
Nuclear repulsion energy | 92.266671 |
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' | 3219 | 3080 | ||||
2 | A' | 3112 | 2978 | ||||
3 | A' | 2263 | 2165 | ||||
4 | A' | 1679 | 1606 | ||||
5 | A' | 1510 | 1445 | ||||
6 | A' | 1243 | 1189 | ||||
7 | A' | 941 | 900 | ||||
8 | A' | 622 | 595 | ||||
9 | A' | 248 | 237 | ||||
10 | A" | 1109 | 1061 | ||||
11 | A" | 779 | 745 | ||||
12 | A" | 375 | 359 |
A | B | C |
---|---|---|
2.10400 | 0.18187 | 0.16740 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.091 | -1.543 | 0.000 |
N2 | -0.634 | -0.488 | 0.000 |
C3 | 0.000 | 0.706 | 0.000 |
N4 | 0.447 | 1.781 | 0.000 |
H5 | -0.413 | -2.498 | 0.000 |
H6 | 1.176 | -1.522 | 0.000 |
C1 | N2 | C3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2802 | 2.2506 | 3.3428 | 1.0800 | 1.0853 | N2 | 1.2802 | 1.3518 | 2.5133 | 2.0221 | 2.0847 | C3 | 2.2506 | 1.3518 | 1.1643 | 3.2304 | 2.5189 | N4 | 3.3428 | 2.5133 | 1.1643 | 4.3645 | 3.3820 | H5 | 1.0800 | 2.0221 | 3.2304 | 4.3645 | 1.8654 | H6 | 1.0853 | 2.0847 | 2.5189 | 3.3820 | 1.8654 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 117.515 | N2 | C1 | H5 | 117.653 | |
N2 | C1 | H6 | 123.378 | N2 | C3 | N4 | 174.604 | |
H5 | C1 | H6 | 118.969 |