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 | -381.758972 |
Energy at 298.15K | -381.764602 |
HF Energy | -381.485534 |
Nuclear repulsion energy | 59.727389 |
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' | 3171 | 3020 | 12.44 | |||
2 | A' | 3080 | 2933 | 16.12 | |||
3 | A' | 2415 | 2300 | 88.49 | |||
4 | A' | 1526 | 1453 | 5.46 | |||
5 | A' | 1403 | 1337 | 0.32 | |||
6 | A' | 1130 | 1076 | 20.42 | |||
7 | A' | 1035 | 985 | 50.87 | |||
8 | A' | 762 | 726 | 1.16 | |||
9 | A' | 705 | 671 | 7.75 | |||
10 | A" | 3161 | 3011 | 11.32 | |||
11 | A" | 2424 | 2308 | 120.23 | |||
12 | A" | 1530 | 1457 | 7.24 | |||
13 | A" | 1066 | 1015 | 20.52 | |||
14 | A" | 710 | 676 | 2.02 | |||
15 | A" | 237 | 226 | 2.44 |
A | B | C |
---|---|---|
2.38854 | 0.38939 | 0.38497 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.070 | 1.190 | 0.000 |
P2 | 0.070 | -0.676 | 0.000 |
H3 | -0.933 | 1.629 | 0.000 |
H4 | 0.610 | 1.547 | 0.884 |
H5 | 0.610 | 1.547 | -0.884 |
H6 | -0.879 | -0.865 | -1.047 |
H7 | -0.879 | -0.865 | 1.047 |
C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8655 | 1.0947 | 1.0957 | 1.0957 | 2.4936 | 2.4936 | P2 | 1.8655 | 2.5136 | 2.4519 | 2.4519 | 1.4254 | 1.4254 | H3 | 1.0947 | 2.5136 | 1.7800 | 1.7800 | 2.7057 | 2.7057 | H4 | 1.0957 | 2.4519 | 1.7800 | 1.7684 | 3.4294 | 2.8385 | H5 | 1.0957 | 2.4519 | 1.7800 | 1.7684 | 2.8385 | 3.4294 | H6 | 2.4936 | 1.4254 | 2.7057 | 3.4294 | 2.8385 | 2.0941 | H7 | 2.4936 | 1.4254 | 2.7057 | 2.8385 | 3.4294 | 2.0941 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 97.630 | C1 | P2 | H7 | 97.630 | |
P2 | C1 | H3 | 113.671 | P2 | C1 | H4 | 108.997 | |
P2 | C1 | H5 | 108.997 | H3 | C1 | H4 | 108.704 | |
H3 | C1 | H5 | 108.704 | H4 | C1 | H5 | 107.597 | |
H6 | P2 | H7 | 94.539 |
Electronic state