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 | -65.691604 |
Energy at 298.15K | -65.695542 |
HF Energy | -65.447757 |
Nuclear repulsion energy | 31.568421 |
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' | 3129 | 3001 | 12.73 | |||
2 | A' | 3015 | 2891 | 2.88 | |||
3 | A' | 2601 | 2494 | 114.24 | |||
4 | A' | 1468 | 1408 | 1.92 | |||
5 | A' | 1319 | 1265 | 76.50 | |||
6 | A' | 1254 | 1203 | 15.87 | |||
7 | A' | 1089 | 1045 | 62.92 | |||
8 | A' | 975 | 935 | 11.40 | |||
9 | A' | 546 | 524 | 0.79 | |||
10 | A" | 3186 | 3056 | 14.49 | |||
11 | A" | 2675 | 2565 | 160.64 | |||
12 | A" | 1421 | 1363 | 3.32 | |||
13 | A" | 1063 | 1019 | 18.95 | |||
14 | A" | 676 | 649 | 1.73 | |||
15 | A" | 166 | 160 | 0.90 |
A | B | C |
---|---|---|
3.15508 | 0.70755 | 0.64610 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.019 | -0.689 | 0.000 |
B2 | -0.019 | 0.880 | 0.000 |
H3 | 1.062 | -0.953 | 0.000 |
H4 | -0.442 | -1.153 | 0.903 |
H5 | -0.442 | -1.153 | -0.903 |
H6 | 0.015 | 1.497 | -1.036 |
H7 | 0.015 | 1.497 | 1.036 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5689 | 1.1129 | 1.0998 | 1.0998 | 2.4194 | 2.4194 | B2 | 1.5689 | 2.1279 | 2.2643 | 2.2643 | 1.2062 | 1.2062 | H3 | 1.1129 | 2.1279 | 1.7660 | 1.7660 | 2.8588 | 2.8588 | H4 | 1.0998 | 2.2643 | 1.7660 | 1.8053 | 3.3151 | 2.6927 | H5 | 1.0998 | 2.2643 | 1.7660 | 1.8053 | 2.6927 | 3.3151 | H6 | 2.4194 | 1.2062 | 2.8588 | 3.3151 | 2.6927 | 2.0714 | H7 | 2.4194 | 1.2062 | 2.8588 | 2.6927 | 3.3151 | 2.0714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.783 | C1 | B2 | H7 | 120.783 | |
B2 | C1 | H3 | 103.712 | B2 | C1 | H4 | 114.957 | |
B2 | C1 | H5 | 114.957 | H3 | C1 | H4 | 105.907 | |
H3 | C1 | H5 | 105.907 | H4 | C1 | H5 | 110.328 | |
H6 | B2 | H7 | 118.334 |