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 | -65.706031 |
Energy at 298.15K | -65.709991 |
HF Energy | -65.451957 |
Nuclear repulsion energy | 31.787376 |
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' | 3142 | 2975 | 12.29 | |||
2 | A' | 3036 | 2875 | 2.17 | |||
3 | A' | 2601 | 2463 | 106.49 | |||
4 | A' | 1523 | 1442 | 6.10 | |||
5 | A' | 1373 | 1301 | 78.44 | |||
6 | A' | 1272 | 1205 | 25.69 | |||
7 | A' | 1115 | 1056 | 69.68 | |||
8 | A' | 984 | 932 | 11.02 | |||
9 | A' | 576 | 545 | 0.58 | |||
10 | A" | 3197 | 3027 | 13.65 | |||
11 | A" | 2677 | 2536 | 155.50 | |||
12 | A" | 1489 | 1410 | 6.93 | |||
13 | A" | 1092 | 1034 | 21.96 | |||
14 | A" | 700 | 663 | 0.83 | |||
15 | A" | 157 | 149 | 1.67 |
A | B | C |
---|---|---|
3.20532 | 0.71613 | 0.65430 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.018 | -0.685 | 0.000 |
B2 | -0.018 | 0.874 | 0.000 |
H3 | 1.051 | -0.958 | 0.000 |
H4 | -0.445 | -1.140 | 0.895 |
H5 | -0.445 | -1.140 | -0.895 |
H6 | 0.016 | 1.490 | -1.028 |
H7 | 0.016 | 1.490 | 1.028 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5596 | 1.1027 | 1.0907 | 1.0907 | 2.4058 | 2.4058 | B2 | 1.5596 | 2.1208 | 2.2451 | 2.2451 | 1.1983 | 1.1983 | H3 | 1.1027 | 2.1208 | 1.7522 | 1.7522 | 2.8492 | 2.8492 | H4 | 1.0907 | 2.2451 | 1.7522 | 1.7893 | 3.2898 | 2.6731 | H5 | 1.0907 | 2.2451 | 1.7522 | 1.7893 | 2.6731 | 3.2898 | H6 | 2.4058 | 1.1983 | 2.8492 | 3.2898 | 2.6731 | 2.0552 | H7 | 2.4058 | 1.1983 | 2.8492 | 2.6731 | 3.2898 | 2.0552 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.904 | C1 | B2 | H7 | 120.904 | |
B2 | C1 | H3 | 104.300 | B2 | C1 | H4 | 114.643 | |
B2 | C1 | H5 | 114.643 | H3 | C1 | H4 | 106.042 | |
H3 | C1 | H5 | 106.042 | H4 | C1 | H5 | 110.231 | |
H6 | B2 | H7 | 118.092 |