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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -132.282043 |
Energy at 298.15K | -132.284652 |
HF Energy | -131.885862 |
Nuclear repulsion energy | 59.268097 |
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' | 3577 | 3297 | 19.20 | |||
2 | A' | 3269 | 3013 | 8.14 | |||
3 | A' | 2179 | 2008 | 352.29 | |||
4 | A' | 1485 | 1369 | 1.27 | |||
5 | A' | 1194 | 1101 | 36.88 | |||
6 | A' | 1095 | 1009 | 166.43 | |||
7 | A' | 754 | 695 | 89.54 | |||
8 | A' | 482 | 444 | 20.86 | |||
9 | A" | 3375 | 3111 | 0.53 | |||
10 | A" | 1033 | 952 | 0.01 | |||
11 | A" | 940 | 866 | 51.46 | |||
12 | A" | 423 | 390 | 0.03 |
A | B | C |
---|---|---|
6.54311 | 0.32011 | 0.31414 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.082 | -1.255 | 0.000 |
C2 | 0.000 | 0.061 | 0.000 |
N3 | -0.028 | 1.293 | 0.000 |
H4 | -0.108 | -1.797 | 0.942 |
H5 | -0.108 | -1.797 | -0.942 |
H6 | 0.906 | 1.709 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3193 | 2.5487 | 1.0872 | 1.0872 | 3.1248 | C2 | 1.3193 | 1.2318 | 2.0867 | 2.0867 | 1.8804 | N3 | 2.5487 | 1.2318 | 3.2316 | 3.2316 | 1.0228 | H4 | 1.0872 | 2.0867 | 3.2316 | 1.8843 | 3.7700 | H5 | 1.0872 | 2.0867 | 3.2316 | 1.8843 | 3.7700 | H6 | 3.1248 | 1.8804 | 1.0228 | 3.7700 | 3.7700 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 175.130 | C2 | C1 | H4 | 119.937 | |
C2 | C1 | H5 | 119.937 | C2 | N3 | H6 | 112.708 | |
H4 | C1 | H5 | 120.120 |