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 | -132.337874 |
Energy at 298.15K | -132.339881 |
HF Energy | -131.868274 |
Nuclear repulsion energy | 58.711033 |
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' | 3546 | 3546 | 12.95 | |||
2 | A' | 3484 | 3484 | 76.43 | |||
3 | A' | 2225 | 2225 | 91.69 | |||
4 | A' | 1646 | 1646 | 22.96 | |||
5 | A' | 1057 | 1057 | 11.79 | |||
6 | A' | 696 | 696 | 175.53 | |||
7 | A' | 485 | 485 | 90.18 | |||
8 | A' | 345 | 345 | 10.27 | |||
9 | A" | 3640 | 3640 | 29.24 | |||
10 | A" | 1218 | 1218 | 1.33 | |||
11 | A" | 621 | 621 | 42.21 | |||
12 | A" | 315 | 315 | 3.91 |
A | B | C |
---|---|---|
9.93532 | 0.30346 | 0.29754 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.028 | 1.384 | 0.000 |
C2 | 0.000 | 0.161 | 0.000 |
N3 | 0.114 | -1.208 | 0.000 |
H4 | -0.064 | 2.457 | 0.000 |
H5 | -0.282 | -1.635 | 0.833 |
H6 | -0.282 | -1.635 | -0.833 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2232 | 2.5965 | 1.0731 | 3.1424 | 3.1424 | C2 | 1.2232 | 1.3745 | 2.2962 | 2.0002 | 2.0002 | N3 | 2.5965 | 1.3745 | 3.6694 | 1.0164 | 1.0164 | H4 | 1.0731 | 2.2962 | 3.6694 | 4.1815 | 4.1815 | H5 | 3.1424 | 2.0002 | 1.0164 | 4.1815 | 1.6670 | H6 | 3.1424 | 2.0002 | 1.0164 | 4.1815 | 1.6670 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 176.575 | C2 | C1 | H4 | 179.426 | |
C2 | N3 | H5 | 112.715 | C2 | N3 | H6 | 112.715 | |
H5 | N3 | H6 | 110.181 |