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 | -186.452964 |
Energy at 298.15K | |
HF Energy | -185.804251 |
Nuclear repulsion energy | 91.903222 |
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' | 3231 | 3112 | ||||
2 | A' | 3104 | 2990 | ||||
3 | A' | 2248 | 2165 | ||||
4 | A' | 1665 | 1604 | ||||
5 | A' | 1514 | 1458 | ||||
6 | A' | 1250 | 1204 | ||||
7 | A' | 926 | 892 | ||||
8 | A' | 621 | 598 | ||||
9 | A' | 248 | 238 | ||||
10 | A" | 1073 | 1034 | ||||
11 | A" | 760 | 732 | ||||
12 | A" | 345 | 332 |
A | B | C |
---|---|---|
2.02593 | 0.18159 | 0.16665 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.085 | -1.542 | 0.000 |
N2 | -0.651 | -0.488 | 0.000 |
C3 | 0.000 | 0.708 | 0.000 |
N4 | 0.469 | 1.778 | 0.000 |
H5 | -0.416 | -2.504 | 0.000 |
H6 | 1.176 | -1.523 | 0.000 |
C1 | N2 | C3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2860 | 2.2516 | 3.3421 | 1.0851 | 1.0911 | N2 | 1.2860 | 1.3609 | 2.5268 | 2.0303 | 2.0998 | C3 | 2.2516 | 1.3609 | 1.1682 | 3.2390 | 2.5218 | N4 | 3.3421 | 2.5268 | 1.1682 | 4.3727 | 3.3756 | H5 | 1.0851 | 2.0303 | 3.2390 | 4.3727 | 1.8708 | H6 | 1.0911 | 2.0998 | 2.5218 | 3.3756 | 1.8708 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 116.538 | N2 | C1 | H5 | 117.551 | |
N2 | C1 | H6 | 123.888 | N2 | C3 | N4 | 175.104 | |
H5 | C1 | H6 | 118.561 |