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 | -14.988527 |
Energy at 298.15K | -14.994144 |
HF Energy | -14.742364 |
Nuclear repulsion energy | 22.237132 |
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 | 3193 | 3042 | 11.93 | |||
2 | A | 3079 | 2934 | 19.04 | |||
3 | A | 2396 | 2283 | 72.23 | |||
4 | A | 1518 | 1447 | 7.01 | |||
5 | A | 1373 | 1308 | 0.17 | |||
6 | A | 1140 | 1086 | 15.53 | |||
7 | A | 1011 | 963 | 42.31 | |||
8 | A | 749 | 714 | 0.97 | |||
9 | A | 695 | 662 | 6.95 | |||
10 | A | 3183 | 3033 | 11.73 | |||
11 | A | 2419 | 2305 | 92.22 | |||
12 | A | 1523 | 1451 | 8.46 | |||
13 | A | 1054 | 1004 | 18.63 | |||
14 | A | 702 | 669 | 1.74 | |||
15 | A | 235 | 224 | 2.49 |
A | B | C |
---|---|---|
2.36811 | 0.38524 | 0.38138 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.132 | 0.886 | 0.000 |
P2 | 0.132 | -0.995 | 0.000 |
H3 | -0.871 | 1.317 | 0.000 |
H4 | 0.673 | 1.235 | 0.884 |
H5 | 0.673 | 1.235 | -0.884 |
H6 | -0.832 | -1.178 | -1.046 |
H7 | -0.832 | -1.178 | 1.046 |
C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8801 | 1.0920 | 1.0936 | 1.0936 | 2.5062 | 2.5062 | P2 | 1.8801 | 2.5199 | 2.4584 | 2.4584 | 1.4343 | 1.4343 | H3 | 1.0920 | 2.5199 | 1.7807 | 1.7807 | 2.7054 | 2.7054 | H4 | 1.0936 | 2.4584 | 1.7807 | 1.7688 | 3.4365 | 2.8479 | H5 | 1.0936 | 2.4584 | 1.7807 | 1.7688 | 2.8479 | 3.4365 | H6 | 2.5062 | 1.4343 | 2.7054 | 3.4365 | 2.8479 | 2.0914 | H7 | 2.5062 | 1.4343 | 2.7054 | 2.8479 | 3.4365 | 2.0914 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 97.339 | C1 | P2 | H7 | 97.339 | |
P2 | C1 | H3 | 113.274 | P2 | C1 | H4 | 108.619 | |
P2 | C1 | H5 | 108.619 | H3 | C1 | H4 | 109.127 | |
H3 | C1 | H5 | 109.127 | H4 | C1 | H5 | 107.940 | |
H6 | P2 | H7 | 93.618 |
Electronic state