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 | -132.226428 |
Energy at 298.15K | -132.228555 |
HF Energy | -131.844748 |
Nuclear repulsion energy | 59.357527 |
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' | 3635 | 3358 | 17.06 | |||
2 | A' | 3586 | 3312 | 75.74 | |||
3 | A' | 2350 | 2171 | 66.93 | |||
4 | A' | 1737 | 1604 | 35.91 | |||
5 | A' | 1104 | 1020 | 9.84 | |||
6 | A' | 753 | 695 | 264.88 | |||
7 | A' | 517 | 477 | 86.16 | |||
8 | A' | 365 | 337 | 19.99 | |||
9 | A" | 3729 | 3444 | 27.74 | |||
10 | A" | 1271 | 1174 | 0.00 | |||
11 | A" | 663 | 613 | 41.49 | |||
12 | A" | 354 | 327 | 1.77 |
A | B | C |
---|---|---|
10.08862 | 0.31043 | 0.30427 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.044 | 1.366 | 0.000 |
C2 | 0.000 | 0.165 | 0.000 |
N3 | 0.127 | -1.194 | 0.000 |
H4 | -0.117 | 2.425 | 0.000 |
H5 | -0.255 | -1.626 | 0.829 |
H6 | -0.255 | -1.626 | -0.829 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2013 | 2.5657 | 1.0618 | 3.1113 | 3.1113 | C2 | 1.2013 | 1.3654 | 2.2628 | 1.9899 | 1.9899 | N3 | 2.5657 | 1.3654 | 3.6275 | 1.0097 | 1.0097 | H4 | 1.0618 | 2.2628 | 3.6275 | 4.1370 | 4.1370 | H5 | 3.1113 | 1.9899 | 1.0097 | 4.1370 | 1.6579 | H6 | 3.1113 | 1.9899 | 1.0097 | 4.1370 | 1.6579 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 176.751 | C2 | C1 | H4 | 178.173 | |
C2 | N3 | H5 | 112.966 | C2 | N3 | H6 | 112.966 | |
H5 | N3 | H6 | 110.359 |