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 | -381.815740 |
Energy at 298.15K | -381.821400 |
HF Energy | -381.496454 |
Nuclear repulsion energy | 60.128663 |
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' | 3245 | 3023 | 10.28 | |||
2 | A' | 3145 | 2930 | 17.75 | |||
3 | A' | 2502 | 2331 | 93.83 | |||
4 | A' | 1513 | 1409 | 5.18 | |||
5 | A' | 1404 | 1308 | 0.56 | |||
6 | A' | 1156 | 1077 | 21.99 | |||
7 | A' | 1036 | 965 | 55.94 | |||
8 | A' | 767 | 715 | 1.43 | |||
9 | A' | 712 | 664 | 10.30 | |||
10 | A" | 3237 | 3015 | 10.61 | |||
11 | A" | 2513 | 2341 | 109.85 | |||
12 | A" | 1522 | 1418 | 7.18 | |||
13 | A" | 1074 | 1001 | 20.72 | |||
14 | A" | 711 | 663 | 3.13 | |||
15 | A" | 244 | 227 | 1.98 |
A | B | C |
---|---|---|
2.43764 | 0.39335 | 0.38869 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.069 | 1.185 | 0.000 |
P2 | 0.069 | -0.673 | 0.000 |
H3 | -0.925 | 1.622 | 0.000 |
H4 | 0.605 | 1.537 | 0.877 |
H5 | 0.605 | 1.537 | -0.877 |
H6 | -0.866 | -0.858 | -1.035 |
H7 | -0.866 | -0.858 | 1.035 |
C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8581 | 1.0859 | 1.0869 | 1.0869 | 2.4740 | 2.4740 | P2 | 1.8581 | 2.5008 | 2.4375 | 2.4375 | 1.4075 | 1.4075 | H3 | 1.0859 | 2.5008 | 1.7662 | 1.7662 | 2.6878 | 2.6878 | H4 | 1.0869 | 2.4375 | 1.7662 | 1.7548 | 3.4000 | 2.8153 | H5 | 1.0869 | 2.4375 | 1.7662 | 1.7548 | 2.8153 | 3.4000 | H6 | 2.4740 | 1.4075 | 2.6878 | 3.4000 | 2.8153 | 2.0709 | H7 | 2.4740 | 1.4075 | 2.6878 | 2.8153 | 3.4000 | 2.0709 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 97.551 | C1 | P2 | H7 | 97.551 | |
P2 | C1 | H3 | 113.710 | P2 | C1 | H4 | 108.892 | |
P2 | C1 | H5 | 108.892 | H3 | C1 | H4 | 108.760 | |
H3 | C1 | H5 | 108.760 | H4 | C1 | H5 | 107.659 | |
H6 | P2 | H7 | 94.728 |