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 | -419.415741 |
Energy at 298.15K | |
HF Energy | -419.314016 |
Nuclear repulsion energy | 112.819371 |
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' | 3142 | 3142 | 17.25 | |||
2 | A' | 3139 | 3139 | 21.65 | |||
3 | A' | 3063 | 3063 | 15.05 | |||
4 | A' | 2444 | 2444 | 93.12 | |||
5 | A' | 1570 | 1570 | 4.58 | |||
6 | A' | 1566 | 1566 | 16.07 | |||
7 | A' | 1426 | 1426 | 2.98 | |||
8 | A' | 1076 | 1076 | 39.66 | |||
9 | A' | 1029 | 1029 | 38.68 | |||
10 | A' | 763 | 763 | 1.32 | |||
11 | A' | 672 | 672 | 1.84 | |||
12 | A' | 269 | 269 | 0.16 | |||
13 | A' | 197 | 197 | 0.18 | |||
14 | A" | 3142 | 3142 | 5.90 | |||
15 | A" | 3139 | 3139 | 0.50 | |||
16 | A" | 3065 | 3065 | 15.65 | |||
17 | A" | 1559 | 1559 | 12.46 | |||
18 | A" | 1555 | 1555 | 1.21 | |||
19 | A" | 1411 | 1411 | 5.37 | |||
20 | A" | 1087 | 1087 | 29.17 | |||
21 | A" | 892 | 892 | 2.04 | |||
22 | A" | 776 | 776 | 0.02 | |||
23 | A" | 718 | 718 | 14.14 | |||
24 | A" | 194 | 194 | 0.03 |
A | B | C |
---|---|---|
0.52867 | 0.23183 | 0.17836 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.671 | 0.000 |
H2 | 1.357 | -0.918 | 0.000 |
C3 | -0.038 | 0.531 | 1.422 |
C4 | -0.038 | 0.531 | -1.422 |
H5 | -1.032 | 0.981 | 1.512 |
H6 | -1.032 | 0.981 | -1.512 |
H7 | 0.173 | -0.004 | 2.353 |
H8 | 0.173 | -0.004 | -2.353 |
H9 | 0.698 | 1.330 | 1.297 |
H10 | 0.698 | 1.330 | -1.297 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4174 | 1.8619 | 1.8619 | 2.4501 | 2.4501 | 2.4547 | 2.4547 | 2.4962 | 2.4962 | H2 | 1.4174 | 2.4637 | 2.4637 | 3.4061 | 3.4061 | 2.7883 | 2.7883 | 2.6780 | 2.6780 | C3 | 1.8619 | 2.4637 | 2.8435 | 1.0945 | 3.1300 | 1.0942 | 3.8180 | 1.0940 | 2.9282 | C4 | 1.8619 | 2.4637 | 2.8435 | 3.1300 | 1.0945 | 3.8180 | 1.0942 | 2.9282 | 1.0940 | H5 | 2.4501 | 3.4061 | 1.0945 | 3.1300 | 3.0241 | 1.7686 | 4.1663 | 1.7783 | 3.3179 | H6 | 2.4501 | 3.4061 | 3.1300 | 1.0945 | 3.0241 | 4.1663 | 1.7686 | 3.3179 | 1.7783 | H7 | 2.4547 | 2.7883 | 1.0942 | 3.8180 | 1.7686 | 4.1663 | 4.7055 | 1.7804 | 3.9215 | H8 | 2.4547 | 2.7883 | 3.8180 | 1.0942 | 4.1663 | 1.7686 | 4.7055 | 3.9215 | 1.7804 | H9 | 2.4962 | 2.6780 | 1.0940 | 2.9282 | 1.7783 | 3.3179 | 1.7804 | 3.9215 | 2.5945 | H10 | 2.4962 | 2.6780 | 2.9282 | 1.0940 | 3.3179 | 1.7783 | 3.9215 | 1.7804 | 2.5945 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 109.172 | P1 | C3 | H7 | 109.514 | |
P1 | C3 | H9 | 112.628 | P1 | C4 | H6 | 109.172 | |
P1 | C4 | H8 | 109.514 | P1 | C4 | H10 | 112.628 | |
H2 | P1 | C3 | 96.458 | H2 | P1 | C4 | 96.458 | |
C3 | P1 | C4 | 99.562 | H5 | C3 | H7 | 107.811 | |
H5 | C3 | H9 | 108.697 | H6 | C4 | H8 | 107.811 | |
H6 | C4 | H10 | 108.697 | H7 | C3 | H9 | 108.900 | |
H8 | C4 | H10 | 108.900 |