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 | Cs | 1A' |
hartrees | |
---|---|
Energy at 0K | -207.747311 |
Energy at 298.15K | |
HF Energy | -206.875871 |
Nuclear repulsion energy | 104.003300 |
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' | 3148 | 3148 | ||||
2 | A' | 3052 | 3052 | ||||
3 | A' | 2323 | 2323 | ||||
4 | A' | 1515 | 1515 | ||||
5 | A' | 1477 | 1477 | ||||
6 | A' | 1456 | 1456 | ||||
7 | A' | 1162 | 1162 | ||||
8 | A' | 887 | 887 | ||||
9 | A' | 644 | 644 | ||||
10 | A' | 179 | 179 | ||||
11 | A" | 3122 | 3122 | ||||
12 | A" | 1521 | 1521 | ||||
13 | A" | 1141 | 1141 | ||||
14 | A" | 594 | 594 | ||||
15 | A" | 55 | 55 |
A | B | C |
---|---|---|
2.42985 | 0.14713 | 0.14244 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.384 | 1.032 | 0.000 |
N2 | 0.000 | 0.612 | 0.000 |
C3 | -0.575 | -0.448 | 0.000 |
O4 | -1.258 | -1.405 | 0.000 |
H5 | 1.417 | 2.117 | 0.000 |
H6 | 1.898 | 0.667 | 0.887 |
H7 | 1.898 | 0.667 | -0.887 |
C1 | N2 | C3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4468 | 2.4559 | 3.5952 | 1.0852 | 1.0883 | 1.0883 | N2 | 1.4468 | 1.2059 | 2.3776 | 2.0668 | 2.0958 | 2.0958 | C3 | 2.4559 | 1.2059 | 1.1761 | 3.2474 | 2.8542 | 2.8542 | O4 | 3.5952 | 2.3776 | 1.1761 | 4.4228 | 3.8784 | 3.8784 | H5 | 1.0852 | 2.0668 | 3.2474 | 4.4228 | 1.7669 | 1.7669 | H6 | 1.0883 | 2.0958 | 2.8542 | 3.8784 | 1.7669 | 1.7743 | H7 | 1.0883 | 2.0958 | 2.8542 | 3.8784 | 1.7669 | 1.7743 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 135.381 | N2 | C1 | H5 | 108.581 | |
N2 | C1 | H6 | 110.731 | N2 | C1 | H7 | 110.731 | |
N2 | C3 | O4 | 173.005 | H5 | C1 | H6 | 108.769 | |
H5 | C1 | H7 | 108.769 | H6 | C1 | H7 | 109.211 |