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 | -132.332927 |
Energy at 298.15K | -132.334972 |
HF Energy | -131.868941 |
Nuclear repulsion energy | 58.846279 |
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' | 3580 | 3580 | 17.84 | |||
2 | A' | 3514 | 3514 | 84.01 | |||
3 | A' | 2264 | 2264 | 107.18 | |||
4 | A' | 1651 | 1651 | 25.10 | |||
5 | A' | 1070 | 1070 | 13.70 | |||
6 | A' | 687 | 687 | 179.09 | |||
7 | A' | 495 | 495 | 96.20 | |||
8 | A' | 359 | 359 | 8.95 | |||
9 | A" | 3673 | 3673 | 33.86 | |||
10 | A" | 1221 | 1221 | 1.25 | |||
11 | A" | 630 | 630 | 44.51 | |||
12 | A" | 325 | 325 | 4.22 |
A | B | C |
---|---|---|
9.98597 | 0.30489 | 0.29890 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.018 | 1.381 | 0.000 |
C2 | 0.000 | 0.162 | 0.000 |
N3 | 0.105 | -1.206 | 0.000 |
H4 | -0.047 | 2.452 | 0.000 |
H5 | -0.288 | -1.631 | 0.833 |
H6 | -0.288 | -1.631 | -0.833 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2193 | 2.5900 | 1.0713 | 3.1365 | 3.1365 | C2 | 1.2193 | 1.3719 | 2.2905 | 1.9976 | 1.9976 | N3 | 2.5900 | 1.3719 | 3.6611 | 1.0143 | 1.0143 | H4 | 1.0713 | 2.2905 | 3.6611 | 4.1737 | 4.1737 | H5 | 3.1365 | 1.9976 | 1.0143 | 4.1737 | 1.6661 | H6 | 3.1365 | 1.9976 | 1.0143 | 4.1737 | 1.6661 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 176.474 | C2 | C1 | H4 | 179.292 | |
C2 | N3 | H5 | 112.822 | C2 | N3 | H6 | 112.822 | |
H5 | N3 | H6 | 110.434 |