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 | -65.681513 |
Energy at 298.15K | -65.685441 |
HF Energy | -65.441171 |
Nuclear repulsion energy | 31.656220 |
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' | 3109 | 2968 | ||||
2 | A' | 3009 | 2873 | ||||
3 | A' | 2621 | 2503 | ||||
4 | A' | 1527 | 1458 | ||||
5 | A' | 1387 | 1324 | ||||
6 | A' | 1284 | 1226 | ||||
7 | A' | 1115 | 1065 | ||||
8 | A' | 985 | 940 | ||||
9 | A' | 594 | 567 | ||||
10 | A" | 3157 | 3014 | ||||
11 | A" | 2696 | 2574 | ||||
12 | A" | 1495 | 1427 | ||||
13 | A" | 1095 | 1046 | ||||
14 | A" | 702 | 670 | ||||
15 | A" | 135 | 129 |
A | B | C |
---|---|---|
3.18210 | 0.70979 | 0.64922 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.016 | -0.688 | 0.000 |
B2 | -0.016 | 0.878 | 0.000 |
H3 | 1.053 | -0.977 | 0.000 |
H4 | -0.456 | -1.139 | 0.898 |
H5 | -0.456 | -1.139 | -0.898 |
H6 | 0.016 | 1.497 | -1.029 |
H7 | 0.016 | 1.497 | 1.029 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5658 | 1.1073 | 1.0966 | 1.0966 | 2.4151 | 2.4151 | B2 | 1.5658 | 2.1409 | 2.2508 | 2.2508 | 1.2010 | 1.2010 | H3 | 1.1073 | 2.1409 | 1.7629 | 1.7629 | 2.8731 | 2.8731 | H4 | 1.0966 | 2.2508 | 1.7629 | 1.7952 | 3.2985 | 2.6808 | H5 | 1.0966 | 2.2508 | 1.7629 | 1.7952 | 2.6808 | 3.2985 | H6 | 2.4151 | 1.2010 | 2.8731 | 3.2985 | 2.6808 | 2.0573 | H7 | 2.4151 | 1.2010 | 2.8731 | 2.6808 | 3.2985 | 2.0573 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 121.031 | C1 | B2 | H7 | 121.031 | |
B2 | C1 | H3 | 105.145 | B2 | C1 | H4 | 114.277 | |
B2 | C1 | H5 | 114.277 | H3 | C1 | H4 | 106.246 | |
H3 | C1 | H5 | 106.246 | H4 | C1 | H5 | 109.883 | |
H6 | B2 | H7 | 117.847 |