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 | -421.528700 |
Energy at 298.15K | |
HF Energy | -421.385846 |
Nuclear repulsion energy | 112.848625 |
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' | 3180 | 3180 | 14.35 | |||
2 | A' | 3176 | 3176 | 27.63 | |||
3 | A' | 3085 | 3085 | 16.15 | |||
4 | A' | 2428 | 2428 | 113.01 | |||
5 | A' | 1517 | 1517 | 1.23 | |||
6 | A' | 1516 | 1516 | 12.07 | |||
7 | A' | 1379 | 1379 | 0.66 | |||
8 | A' | 1041 | 1041 | 35.76 | |||
9 | A' | 995 | 995 | 33.52 | |||
10 | A' | 735 | 735 | 2.15 | |||
11 | A' | 670 | 670 | 1.90 | |||
12 | A' | 260 | 260 | 0.21 | |||
13 | A' | 194 | 194 | 0.13 | |||
14 | A" | 3180 | 3180 | 6.78 | |||
15 | A" | 3176 | 3176 | 0.02 | |||
16 | A" | 3087 | 3087 | 16.36 | |||
17 | A" | 1509 | 1509 | 7.55 | |||
18 | A" | 1502 | 1502 | 2.72 | |||
19 | A" | 1361 | 1361 | 0.83 | |||
20 | A" | 1053 | 1053 | 31.28 | |||
21 | A" | 856 | 856 | 0.74 | |||
22 | A" | 739 | 739 | 1.31 | |||
23 | A" | 718 | 718 | 12.86 | |||
24 | A" | 186 | 186 | 0.02 |
A | B | C |
---|---|---|
0.53289 | 0.23063 | 0.17797 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.667 | 0.000 |
H2 | 1.353 | -0.942 | 0.000 |
C3 | -0.038 | 0.529 | 1.426 |
C4 | -0.038 | 0.529 | -1.426 |
H5 | -1.028 | 0.979 | 1.513 |
H6 | -1.028 | 0.979 | -1.513 |
H7 | 0.161 | -0.011 | 2.353 |
H8 | 0.161 | -0.011 | -2.353 |
H9 | 0.700 | 1.326 | 1.318 |
H10 | 0.700 | 1.326 | -1.318 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4178 | 1.8612 | 1.8612 | 2.4448 | 2.4448 | 2.4504 | 2.4504 | 2.4999 | 2.4999 | H2 | 1.4178 | 2.4765 | 2.4765 | 3.4128 | 3.4128 | 2.7971 | 2.7971 | 2.7029 | 2.7029 | C3 | 1.8612 | 2.4765 | 2.8525 | 1.0909 | 3.1337 | 1.0906 | 3.8225 | 1.0907 | 2.9510 | C4 | 1.8612 | 2.4765 | 2.8525 | 3.1337 | 1.0909 | 3.8225 | 1.0906 | 2.9510 | 1.0907 | H5 | 2.4448 | 3.4128 | 1.0909 | 3.1337 | 3.0254 | 1.7601 | 4.1634 | 1.7725 | 3.3341 | H6 | 2.4448 | 3.4128 | 3.1337 | 1.0909 | 3.0254 | 4.1634 | 1.7601 | 3.3341 | 1.7725 | H7 | 2.4504 | 2.7971 | 1.0906 | 3.8225 | 1.7601 | 4.1634 | 4.7054 | 1.7741 | 3.9433 | H8 | 2.4504 | 2.7971 | 3.8225 | 1.0906 | 4.1634 | 1.7601 | 4.7054 | 3.9433 | 1.7741 | H9 | 2.4999 | 2.7029 | 1.0907 | 2.9510 | 1.7725 | 3.3341 | 1.7741 | 3.9433 | 2.6358 | H10 | 2.4999 | 2.7029 | 2.9510 | 1.0907 | 3.3341 | 1.7725 | 3.9433 | 1.7741 | 2.6358 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 109.010 | P1 | C3 | H7 | 109.439 | |
P1 | C3 | H9 | 113.143 | P1 | C4 | H6 | 109.010 | |
P1 | C4 | H8 | 109.439 | P1 | C4 | H10 | 113.143 | |
H2 | P1 | C3 | 97.167 | H2 | P1 | C4 | 97.167 | |
C3 | P1 | C4 | 100.044 | H5 | C3 | H7 | 107.582 | |
H5 | C3 | H9 | 108.673 | H6 | C4 | H8 | 107.582 | |
H6 | C4 | H10 | 108.673 | H7 | C3 | H9 | 108.842 | |
H8 | C4 | H10 | 108.842 |