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 | -381.827142 |
Energy at 298.15K | -381.832753 |
HF Energy | -381.508529 |
Nuclear repulsion energy | 59.412925 |
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 | 3172 | 3043 | 10.43 | |||
2 | A | 3069 | 2944 | 17.51 | |||
3 | A | 2416 | 2318 | 71.86 | |||
4 | A | 1474 | 1415 | 3.84 | |||
5 | A | 1329 | 1276 | 0.37 | |||
6 | A | 1132 | 1086 | 17.58 | |||
7 | A | 1003 | 963 | 35.93 | |||
8 | A | 743 | 713 | 0.48 | |||
9 | A | 685 | 657 | 8.50 | |||
10 | A | 3160 | 3031 | 9.84 | |||
11 | A | 2424 | 2325 | 100.59 | |||
12 | A | 1479 | 1419 | 4.64 | |||
13 | A | 1040 | 998 | 17.18 | |||
14 | A | 697 | 668 | 0.80 | |||
15 | A | 238 | 228 | 1.40 |
A | B | C |
---|---|---|
2.35696 | 0.38502 | 0.38133 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.071 | 1.198 | 0.000 |
P2 | 0.071 | -0.681 | 0.000 |
H3 | -0.940 | 1.638 | 0.000 |
H4 | 0.617 | 1.553 | 0.892 |
H5 | 0.617 | 1.553 | -0.892 |
H6 | -0.893 | -0.859 | -1.041 |
H7 | -0.893 | -0.859 | 1.041 |
C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8783 | 1.1026 | 1.1044 | 1.1044 | 2.4985 | 2.4985 | P2 | 1.8783 | 2.5293 | 2.4665 | 2.4665 | 1.4300 | 1.4300 | H3 | 1.1026 | 2.5293 | 1.7962 | 1.7962 | 2.7055 | 2.7055 | H4 | 1.1044 | 2.4665 | 1.7962 | 1.7836 | 3.4401 | 2.8496 | H5 | 1.1044 | 2.4665 | 1.7962 | 1.7836 | 2.8496 | 3.4401 | H6 | 2.4985 | 1.4300 | 2.7055 | 3.4401 | 2.8496 | 2.0824 | H7 | 2.4985 | 1.4300 | 2.7055 | 2.8496 | 3.4401 | 2.0824 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 97.158 | C1 | P2 | H7 | 97.158 | |
P2 | C1 | H3 | 113.528 | P2 | C1 | H4 | 108.784 | |
P2 | C1 | H5 | 108.784 | H3 | C1 | H4 | 108.947 | |
H3 | C1 | H5 | 108.947 | H4 | C1 | H5 | 107.694 | |
H6 | P2 | H7 | 93.458 |
Electronic state