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 | 3A" |
hartrees | |
---|---|
Energy at 0K | -78.283375 |
Energy at 298.15K | -78.286001 |
HF Energy | -77.994590 |
Nuclear repulsion energy | 31.923163 |
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' | 3285 | 3126 | 4.56 | |||
2 | A' | 3151 | 2998 | 7.67 | |||
3 | A' | 3042 | 2895 | 14.47 | |||
4 | A' | 1485 | 1413 | 5.80 | |||
5 | A' | 1405 | 1337 | 1.81 | |||
6 | A' | 1133 | 1078 | 0.36 | |||
7 | A' | 1100 | 1047 | 1.20 | |||
8 | A' | 793 | 754 | 7.15 | |||
9 | A" | 3108 | 2957 | 11.76 | |||
10 | A" | 1480 | 1409 | 6.62 | |||
11 | A" | 1005 | 957 | 0.94 | |||
12 | A" | 202 | 192 | 26.83 |
A | B | C |
---|---|---|
4.61793 | 0.82130 | 0.80140 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.049 | 0.857 | 0.000 |
C2 | 0.049 | -0.616 | 0.000 |
H3 | -0.753 | 1.576 | 0.000 |
H4 | 1.069 | -0.998 | 0.000 |
H5 | -0.454 | -1.014 | 0.883 |
H6 | -0.454 | -1.014 | -0.883 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4728 | 1.0776 | 2.1167 | 2.1298 | 2.1298 | C2 | 1.4728 | 2.3339 | 1.0885 | 1.0921 | 1.0921 | H3 | 1.0776 | 2.3339 | 3.1536 | 2.7529 | 2.7529 | H4 | 2.1167 | 1.0885 | 3.1536 | 1.7604 | 1.7604 | H5 | 2.1298 | 1.0921 | 2.7529 | 1.7604 | 1.7667 | H6 | 2.1298 | 1.0921 | 2.7529 | 1.7604 | 1.7667 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 110.570 | C1 | C2 | H5 | 111.407 | |
C1 | C2 | H6 | 111.407 | C2 | C1 | H3 | 131.834 | |
H4 | C2 | H5 | 107.663 | H4 | C2 | H6 | 107.663 | |
H5 | C2 | H6 | 107.963 |