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 | -65.692779 |
Energy at 298.15K | -65.696705 |
HF Energy | -65.441134 |
Nuclear repulsion energy | 31.665689 |
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' | 3097 | 3097 | ||||
2 | A' | 3000 | 3000 | ||||
3 | A' | 2609 | 2609 | ||||
4 | A' | 1525 | 1525 | ||||
5 | A' | 1386 | 1386 | ||||
6 | A' | 1281 | 1281 | ||||
7 | A' | 1111 | 1111 | ||||
8 | A' | 984 | 984 | ||||
9 | A' | 592 | 592 | ||||
10 | A" | 3144 | 3144 | ||||
11 | A" | 2681 | 2681 | ||||
12 | A" | 1492 | 1492 | ||||
13 | A" | 1093 | 1093 | ||||
14 | A" | 701 | 701 | ||||
15 | A" | 135 | 135 |
A | B | C |
---|---|---|
3.18011 | 0.71092 | 0.65009 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.016 | -0.687 | 0.000 |
B2 | -0.016 | 0.877 | 0.000 |
H3 | 1.053 | -0.976 | 0.000 |
H4 | -0.455 | -1.139 | 0.898 |
H5 | -0.455 | -1.139 | -0.898 |
H6 | 0.016 | 1.496 | -1.029 |
H7 | 0.016 | 1.496 | 1.029 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5640 | 1.1075 | 1.0969 | 1.0969 | 2.4141 | 2.4141 | B2 | 1.5640 | 2.1395 | 2.2498 | 2.2498 | 1.2017 | 1.2017 | H3 | 1.1075 | 2.1395 | 1.7631 | 1.7631 | 2.8721 | 2.8721 | H4 | 1.0969 | 2.2498 | 1.7631 | 1.7957 | 3.2983 | 2.6800 | H5 | 1.0969 | 2.2498 | 1.7631 | 1.7957 | 2.6800 | 3.2983 | H6 | 2.4141 | 1.2017 | 2.8721 | 3.2983 | 2.6800 | 2.0584 | H7 | 2.4141 | 1.2017 | 2.8721 | 2.6800 | 3.2983 | 2.0584 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 121.032 | C1 | B2 | H7 | 121.032 | |
B2 | C1 | H3 | 105.137 | B2 | C1 | H4 | 114.303 | |
B2 | C1 | H5 | 114.303 | H3 | C1 | H4 | 106.223 | |
H3 | C1 | H5 | 106.223 | H4 | C1 | H5 | 109.879 | |
H6 | B2 | H7 | 117.844 |