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 | -65.685651 |
Energy at 298.15K | -65.689609 |
HF Energy | -65.448629 |
Nuclear repulsion energy | 31.854622 |
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' | 3198 | 2995 | 12.13 | |||
2 | A' | 3092 | 2896 | 2.03 | |||
3 | A' | 2682 | 2511 | 101.66 | |||
4 | A' | 1541 | 1443 | 1.56 | |||
5 | A' | 1389 | 1301 | 68.70 | |||
6 | A' | 1313 | 1230 | 25.02 | |||
7 | A' | 1133 | 1061 | 81.88 | |||
8 | A' | 996 | 933 | 11.07 | |||
9 | A' | 584 | 546 | 0.55 | |||
10 | A" | 3252 | 3046 | 14.29 | |||
11 | A" | 2761 | 2586 | 153.92 | |||
12 | A" | 1500 | 1405 | 2.92 | |||
13 | A" | 1106 | 1036 | 20.61 | |||
14 | A" | 708 | 663 | 1.06 | |||
15 | A" | 146 | 137 | 1.30 |
A | B | C |
---|---|---|
3.23362 | 0.71652 | 0.65568 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.017 | -0.686 | 0.000 |
B2 | -0.017 | 0.875 | 0.000 |
H3 | 1.047 | -0.961 | 0.000 |
H4 | -0.449 | -1.135 | 0.891 |
H5 | -0.449 | -1.135 | -0.891 |
H6 | 0.017 | 1.487 | -1.020 |
H7 | 0.017 | 1.487 | 1.020 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5608 | 1.0983 | 1.0874 | 1.0874 | 2.4010 | 2.4010 | B2 | 1.5608 | 2.1215 | 2.2405 | 2.2405 | 1.1902 | 1.1902 | H3 | 1.0983 | 2.1215 | 1.7494 | 1.7494 | 2.8450 | 2.8450 | H4 | 1.0874 | 2.2405 | 1.7494 | 1.7827 | 3.2781 | 2.6663 | H5 | 1.0874 | 2.2405 | 1.7494 | 1.7827 | 2.6663 | 3.2781 | H6 | 2.4010 | 1.1902 | 2.8450 | 3.2781 | 2.6663 | 2.0398 | H7 | 2.4010 | 1.1902 | 2.8450 | 2.6663 | 3.2781 | 2.0398 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.973 | C1 | B2 | H7 | 120.973 | |
B2 | C1 | H3 | 104.498 | B2 | C1 | H4 | 114.378 | |
B2 | C1 | H5 | 114.378 | H3 | C1 | H4 | 106.332 | |
H3 | C1 | H5 | 106.332 | H4 | C1 | H5 | 110.106 | |
H6 | B2 | H7 | 117.949 |