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 | -381.763796 |
Energy at 298.15K | -381.769464 |
HF Energy | -381.495315 |
Nuclear repulsion energy | 60.131801 |
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 | 3256 | 3049 | 9.00 | |||
2 | A | 3146 | 2947 | 12.02 | |||
3 | A | 2515 | 2355 | 79.25 | |||
4 | A | 1532 | 1435 | 4.78 | |||
5 | A | 1401 | 1312 | 0.30 | |||
6 | A | 1164 | 1090 | 24.76 | |||
7 | A | 1043 | 977 | 52.10 | |||
8 | A | 770 | 721 | 1.18 | |||
9 | A | 715 | 670 | 8.16 | |||
10 | A | 3247 | 3041 | 7.77 | |||
11 | A | 2526 | 2366 | 110.05 | |||
12 | A | 1539 | 1441 | 6.02 | |||
13 | A | 1078 | 1010 | 21.76 | |||
14 | A | 714 | 668 | 2.16 | |||
15 | A | 247 | 232 | 2.41 |
A | B | C |
---|---|---|
2.43552 | 0.39352 | 0.38897 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.069 | 1.186 | 0.000 |
P2 | 0.069 | -0.673 | 0.000 |
H3 | -0.926 | 1.621 | 0.000 |
H4 | 0.605 | 1.540 | 0.878 |
H5 | 0.605 | 1.540 | -0.878 |
H6 | -0.866 | -0.863 | -1.035 |
H7 | -0.866 | -0.863 | 1.035 |
C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8589 | 1.0864 | 1.0879 | 1.0879 | 2.4784 | 2.4784 | P2 | 1.8589 | 2.5009 | 2.4406 | 2.4406 | 1.4079 | 1.4079 | H3 | 1.0864 | 2.5009 | 1.7673 | 1.7673 | 2.6916 | 2.6916 | H4 | 1.0879 | 2.4406 | 1.7673 | 1.7552 | 3.4056 | 2.8222 | H5 | 1.0879 | 2.4406 | 1.7673 | 1.7552 | 2.8222 | 3.4056 | H6 | 2.4784 | 1.4079 | 2.6916 | 3.4056 | 2.8222 | 2.0699 | H7 | 2.4784 | 1.4079 | 2.6916 | 2.8222 | 3.4056 | 2.0699 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 97.742 | C1 | P2 | H7 | 97.742 | |
P2 | C1 | H3 | 113.622 | P2 | C1 | H4 | 109.007 | |
P2 | C1 | H5 | 109.007 | H3 | C1 | H4 | 108.741 | |
H3 | C1 | H5 | 108.741 | H4 | C1 | H5 | 107.550 | |
H6 | P2 | H7 | 94.634 |
Electronic state