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 | -381.811864 |
Energy at 298.15K | -381.817510 |
HF Energy | -381.525302 |
Nuclear repulsion energy | 59.936776 |
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 | 3210 | 3043 | 8.36 | |||
2 | A | 3104 | 2943 | 14.71 | |||
3 | A | 2477 | 2348 | 71.91 | |||
4 | A | 1481 | 1404 | 5.54 | |||
5 | A | 1365 | 1294 | 0.30 | |||
6 | A | 1157 | 1097 | 19.03 | |||
7 | A | 1015 | 962 | 43.93 | |||
8 | A | 757 | 718 | 0.99 | |||
9 | A | 700 | 664 | 8.77 | |||
10 | A | 3200 | 3034 | 8.04 | |||
11 | A | 2484 | 2355 | 94.74 | |||
12 | A | 1492 | 1414 | 6.31 | |||
13 | A | 1058 | 1002 | 18.33 | |||
14 | A | 708 | 671 | 1.77 | |||
15 | A | 242 | 229 | 1.96 |
A | B | C |
---|---|---|
2.41771 | 0.39072 | 0.38658 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.070 | 1.191 | 0.000 |
P2 | 0.070 | -0.675 | 0.000 |
H3 | -0.927 | 1.625 | 0.000 |
H4 | 0.608 | 1.542 | 0.879 |
H5 | 0.608 | 1.542 | -0.879 |
H6 | -0.877 | -0.862 | -1.035 |
H7 | -0.877 | -0.862 | 1.035 |
C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8663 | 1.0869 | 1.0886 | 1.0886 | 2.4863 | 2.4863 | P2 | 1.8663 | 2.5068 | 2.4450 | 2.4450 | 1.4151 | 1.4151 | H3 | 1.0869 | 2.5068 | 1.7703 | 1.7703 | 2.6940 | 2.6940 | H4 | 1.0886 | 2.4450 | 1.7703 | 1.7580 | 3.4126 | 2.8295 | H5 | 1.0886 | 2.4450 | 1.7703 | 1.7580 | 2.8295 | 3.4126 | H6 | 2.4863 | 1.4151 | 2.6940 | 3.4126 | 2.8295 | 2.0704 | H7 | 2.4863 | 1.4151 | 2.6940 | 2.8295 | 3.4126 | 2.0704 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 97.575 | C1 | P2 | H7 | 97.575 | |
P2 | C1 | H3 | 113.526 | P2 | C1 | H4 | 108.807 | |
P2 | C1 | H5 | 108.807 | H3 | C1 | H4 | 108.923 | |
H3 | C1 | H5 | 108.923 | H4 | C1 | H5 | 107.697 | |
H6 | P2 | H7 | 94.030 |