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 | -381.578046 |
Energy at 298.15K | -381.583641 |
HF Energy | -381.422247 |
Nuclear repulsion energy | 58.495095 |
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 | 3192 | 3054 | 12.25 | |||
2 | A | 3091 | 2957 | 18.09 | |||
3 | A | 2280 | 2181 | 116.54 | |||
4 | A | 1543 | 1477 | 7.73 | |||
5 | A | 1423 | 1361 | 0.35 | |||
6 | A | 1110 | 1062 | 25.03 | |||
7 | A | 1035 | 990 | 51.75 | |||
8 | A | 753 | 721 | 2.91 | |||
9 | A | 661 | 632 | 4.22 | |||
10 | A | 3191 | 3053 | 10.22 | |||
11 | A | 2299 | 2200 | 153.74 | |||
12 | A | 1547 | 1480 | 8.35 | |||
13 | A | 1068 | 1022 | 22.39 | |||
14 | A | 702 | 671 | 4.93 | |||
15 | A | 226 | 216 | 3.77 |
A | B | C |
---|---|---|
2.33501 | 0.36962 | 0.36448 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.070 | 1.231 | 0.000 |
P2 | 0.070 | -0.694 | 0.000 |
H3 | -0.940 | 1.654 | 0.000 |
H4 | 0.608 | 1.581 | 0.889 |
H5 | 0.608 | 1.581 | -0.889 |
H6 | -0.878 | -0.894 | -1.077 |
H7 | -0.878 | -0.894 | 1.077 |
C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.9259 | 1.0952 | 1.0958 | 1.0958 | 2.5643 | 2.5643 | P2 | 1.9259 | 2.5567 | 2.5010 | 2.5010 | 1.4491 | 1.4491 | H3 | 1.0952 | 2.5567 | 1.7862 | 1.7862 | 2.7668 | 2.7668 | H4 | 1.0958 | 2.5010 | 1.7862 | 1.7778 | 3.4921 | 2.8922 | H5 | 1.0958 | 2.5010 | 1.7862 | 1.7778 | 2.8922 | 3.4921 | H6 | 2.5643 | 1.4491 | 2.7668 | 3.4921 | 2.8922 | 2.1544 | H7 | 2.5643 | 1.4491 | 2.7668 | 2.8922 | 3.4921 | 2.1544 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 97.895 | C1 | P2 | H7 | 97.895 | |
P2 | C1 | H3 | 112.709 | P2 | C1 | H4 | 108.587 | |
P2 | C1 | H5 | 108.587 | H3 | C1 | H4 | 109.223 | |
H3 | C1 | H5 | 109.223 | H4 | C1 | H5 | 108.421 | |
H6 | P2 | H7 | 96.039 |
Electronic state