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 | -381.785851 |
Energy at 298.15K | -381.791482 |
HF Energy | -381.508775 |
Nuclear repulsion energy | 59.627694 |
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 | 3058 | 6.48 | |||
2 | A | 3096 | 2949 | 13.34 | |||
3 | A | 2466 | 2349 | 64.48 | |||
4 | A | 1474 | 1404 | 4.61 | |||
5 | A | 1323 | 1260 | 0.08 | |||
6 | A | 1139 | 1085 | 17.47 | |||
7 | A | 1003 | 955 | 35.86 | |||
8 | A | 750 | 714 | 0.88 | |||
9 | A | 694 | 661 | 8.10 | |||
10 | A | 3200 | 3048 | 5.59 | |||
11 | A | 2477 | 2359 | 91.20 | |||
12 | A | 1479 | 1409 | 5.41 | |||
13 | A | 1045 | 995 | 19.11 | |||
14 | A | 699 | 666 | 0.63 | |||
15 | A | 246 | 234 | 1.79 |
A | B | C |
---|---|---|
2.37258 | 0.38815 | 0.38439 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.070 | 1.193 | 0.000 |
P2 | 0.070 | -0.678 | 0.000 |
H3 | -0.937 | 1.635 | 0.000 |
H4 | 0.617 | 1.546 | 0.889 |
H5 | 0.617 | 1.546 | -0.889 |
H6 | -0.888 | -0.858 | -1.038 |
H7 | -0.888 | -0.858 | 1.038 |
C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8706 | 1.1002 | 1.1019 | 1.1019 | 2.4908 | 2.4908 | P2 | 1.8706 | 2.5228 | 2.4566 | 2.4566 | 1.4244 | 1.4244 | H3 | 1.1002 | 2.5228 | 1.7926 | 1.7926 | 2.7014 | 2.7014 | H4 | 1.1019 | 2.4566 | 1.7926 | 1.7785 | 3.4295 | 2.8407 | H5 | 1.1019 | 2.4566 | 1.7926 | 1.7785 | 2.8407 | 3.4295 | H6 | 2.4908 | 1.4244 | 2.7014 | 3.4295 | 2.8407 | 2.0757 | H7 | 2.4908 | 1.4244 | 2.7014 | 2.8407 | 3.4295 | 2.0757 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 97.286 | C1 | P2 | H7 | 97.286 | |
P2 | C1 | H3 | 113.704 | P2 | C1 | H4 | 108.697 | |
P2 | C1 | H5 | 108.697 | H3 | C1 | H4 | 108.981 | |
H3 | C1 | H5 | 108.981 | H4 | C1 | H5 | 107.607 | |
H6 | P2 | H7 | 93.542 |
Electronic state