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 | -65.671736 |
Energy at 298.15K | -65.675667 |
HF Energy | -65.441326 |
Nuclear repulsion energy | 31.716744 |
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' | 3151 | 2957 | 13.05 | |||
2 | A' | 3055 | 2867 | 2.73 | |||
3 | A' | 2645 | 2482 | 95.97 | |||
4 | A' | 1541 | 1446 | 3.15 | |||
5 | A' | 1401 | 1315 | 59.87 | |||
6 | A' | 1295 | 1216 | 29.54 | |||
7 | A' | 1125 | 1056 | 72.63 | |||
8 | A' | 992 | 931 | 10.26 | |||
9 | A' | 606 | 568 | 0.33 | |||
10 | A" | 3198 | 3002 | 16.02 | |||
11 | A" | 2720 | 2553 | 144.61 | |||
12 | A" | 1508 | 1416 | 4.55 | |||
13 | A" | 1105 | 1037 | 20.79 | |||
14 | A" | 708 | 665 | 0.73 | |||
15 | A" | 127 | 119 | 1.39 |
A | B | C |
---|---|---|
3.19832 | 0.71164 | 0.65106 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.015 | -0.687 | 0.000 |
B2 | -0.015 | 0.877 | 0.000 |
H3 | 1.049 | -0.980 | 0.000 |
H4 | -0.457 | -1.135 | 0.895 |
H5 | -0.457 | -1.135 | -0.895 |
H6 | 0.016 | 1.495 | -1.026 |
H7 | 0.016 | 1.495 | 1.026 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5642 | 1.1035 | 1.0933 | 1.0933 | 2.4121 | 2.4121 | B2 | 1.5642 | 2.1398 | 2.2452 | 2.2452 | 1.1987 | 1.1987 | H3 | 1.1035 | 2.1398 | 1.7580 | 1.7580 | 2.8715 | 2.8715 | H4 | 1.0933 | 2.2452 | 1.7580 | 1.7896 | 3.2908 | 2.6750 | H5 | 1.0933 | 2.2452 | 1.7580 | 1.7896 | 2.6750 | 3.2908 | H6 | 2.4121 | 1.1987 | 2.8715 | 3.2908 | 2.6750 | 2.0529 | H7 | 2.4121 | 1.1987 | 2.8715 | 2.6750 | 3.2908 | 2.0529 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 121.053 | C1 | B2 | H7 | 121.053 | |
B2 | C1 | H3 | 105.359 | B2 | C1 | H4 | 114.142 | |
B2 | C1 | H5 | 114.142 | H3 | C1 | H4 | 106.313 | |
H3 | C1 | H5 | 106.313 | H4 | C1 | H5 | 109.854 | |
H6 | B2 | H7 | 117.807 |