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 | -65.728192 |
Energy at 298.15K | -65.732114 |
HF Energy | -65.447629 |
Nuclear repulsion energy | 31.468195 |
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' | 3087 | 2974 | 16.97 | |||
2 | A' | 2986 | 2877 | 4.56 | |||
3 | A' | 2569 | 2475 | 110.94 | |||
4 | A' | 1470 | 1416 | 1.53 | |||
5 | A' | 1328 | 1280 | 58.78 | |||
6 | A' | 1250 | 1205 | 27.42 | |||
7 | A' | 1086 | 1046 | 58.89 | |||
8 | A' | 965 | 929 | 10.74 | |||
9 | A' | 562 | 541 | 0.92 | |||
10 | A" | 3138 | 3023 | 21.04 | |||
11 | A" | 2637 | 2540 | 159.55 | |||
12 | A" | 1427 | 1375 | 2.86 | |||
13 | A" | 1063 | 1024 | 18.45 | |||
14 | A" | 675 | 650 | 2.13 | |||
15 | A" | 151 | 146 | 0.70 |
A | B | C |
---|---|---|
3.13881 | 0.70223 | 0.64164 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.017 | -0.692 | 0.000 |
B2 | -0.017 | 0.883 | 0.000 |
H3 | 1.062 | -0.970 | 0.000 |
H4 | -0.450 | -1.152 | 0.904 |
H5 | -0.450 | -1.152 | -0.904 |
H6 | 0.014 | 1.503 | -1.038 |
H7 | 0.014 | 1.503 | 1.038 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5748 | 1.1148 | 1.1028 | 1.1028 | 2.4279 | 2.4279 | B2 | 1.5748 | 2.1445 | 2.2683 | 2.2683 | 1.2095 | 1.2095 | H3 | 1.1148 | 2.1445 | 1.7715 | 1.7715 | 2.8795 | 2.8795 | H4 | 1.1028 | 2.2683 | 1.7715 | 1.8075 | 3.3217 | 2.6983 | H5 | 1.1028 | 2.2683 | 1.7715 | 1.8075 | 2.6983 | 3.3217 | H6 | 2.4279 | 1.2095 | 2.8795 | 3.3217 | 2.6983 | 2.0764 | H7 | 2.4279 | 1.2095 | 2.8795 | 2.6983 | 3.3217 | 2.0764 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.827 | C1 | B2 | H7 | 120.827 | |
B2 | C1 | H3 | 104.453 | B2 | C1 | H4 | 114.659 | |
B2 | C1 | H5 | 114.659 | H3 | C1 | H4 | 106.041 | |
H3 | C1 | H5 | 106.041 | H4 | C1 | H5 | 110.068 | |
H6 | B2 | H7 | 118.260 |