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 | -65.881249 |
Energy at 298.15K | |
HF Energy | -65.789084 |
Nuclear repulsion energy | 31.835630 |
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' | 3095 | 3095 | 15.14 | |||
2 | A' | 2994 | 2994 | 4.49 | |||
3 | A' | 2588 | 2588 | 111.64 | |||
4 | A' | 1495 | 1495 | 3.13 | |||
5 | A' | 1344 | 1344 | 71.40 | |||
6 | A' | 1266 | 1266 | 23.16 | |||
7 | A' | 1100 | 1100 | 68.58 | |||
8 | A' | 978 | 978 | 12.17 | |||
9 | A' | 567 | 567 | 0.70 | |||
10 | A" | 3146 | 3146 | 18.54 | |||
11 | A" | 2657 | 2657 | 159.50 | |||
12 | A" | 1449 | 1449 | 4.51 | |||
13 | A" | 1077 | 1077 | 19.71 | |||
14 | A" | 693 | 693 | 1.18 | |||
15 | A" | 163 | 163 | 1.58 |
A | B | C |
---|---|---|
3.21467 | 0.71898 | 0.65703 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.018 | -0.683 | 0.000 |
B2 | -0.018 | 0.873 | 0.000 |
H3 | 1.053 | -0.950 | 0.000 |
H4 | -0.441 | -1.142 | 0.895 |
H5 | -0.441 | -1.142 | -0.895 |
H6 | 0.014 | 1.486 | -1.024 |
H7 | 0.014 | 1.486 | 1.024 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5560 | 1.1041 | 1.0913 | 1.0913 | 2.3988 | 2.3988 | B2 | 1.5560 | 2.1139 | 2.2450 | 2.2450 | 1.1936 | 1.1936 | H3 | 1.1041 | 2.1139 | 1.7527 | 1.7527 | 2.8388 | 2.8388 | H4 | 1.0913 | 2.2450 | 1.7527 | 1.7906 | 3.2857 | 2.6702 | H5 | 1.0913 | 2.2450 | 1.7527 | 1.7906 | 2.6702 | 3.2857 | H6 | 2.3988 | 1.1936 | 2.8388 | 3.2857 | 2.6702 | 2.0471 | H7 | 2.3988 | 1.1936 | 2.8388 | 2.6702 | 3.2857 | 2.0471 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.911 | C1 | B2 | H7 | 120.911 | |
B2 | C1 | H3 | 103.945 | B2 | C1 | H4 | 114.867 | |
B2 | C1 | H5 | 114.867 | H3 | C1 | H4 | 105.939 | |
H3 | C1 | H5 | 105.939 | H4 | C1 | H5 | 110.257 | |
H6 | B2 | H7 | 118.084 |