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 | C*V | 2Σ |
hartrees | |
---|---|
Energy at 0K | -76.277299 |
Energy at 298.15K | -76.275608 |
HF Energy | -76.103589 |
Nuclear repulsion energy | 19.732773 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 3490 | 3490 | ||||
2 | Σ | 1946 | 1946 | ||||
3 | Π | 352 | 352 | ||||
3 | Π | 352 | 352 |
B |
---|
1.41001 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.489 |
C2 | 0.000 | 0.000 | 0.749 |
H3 | 0.000 | 0.000 | -1.558 |
C1 | C2 | H3 | |
---|---|---|---|
C1 | 1.2383 | 1.0688 | C2 | 1.2383 | 2.3071 | H3 | 1.0688 | 2.3071 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C2 | C1 | H3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.251 | |||
2 | C | -0.053 | |||
3 | H | 0.304 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 14.268 |
---|---|
(<r2>)1/2 | 3.777 |