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 | -65.790196 |
Energy at 298.15K | -65.794147 |
HF Energy | -65.466856 |
Nuclear repulsion energy | 31.783938 |
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' | 3094 | 2958 | 13.52 | |||
2 | A' | 2996 | 2863 | 3.81 | |||
3 | A' | 2587 | 2473 | 108.30 | |||
4 | A' | 1502 | 1435 | 1.96 | |||
5 | A' | 1349 | 1290 | 58.53 | |||
6 | A' | 1271 | 1215 | 26.87 | |||
7 | A' | 1099 | 1051 | 60.81 | |||
8 | A' | 974 | 931 | 12.04 | |||
9 | A' | 574 | 549 | 0.79 | |||
10 | A" | 3143 | 3004 | 16.85 | |||
11 | A" | 2657 | 2539 | 154.88 | |||
12 | A" | 1458 | 1394 | 3.46 | |||
13 | A" | 1077 | 1029 | 18.32 | |||
14 | A" | 688 | 657 | 1.62 | |||
15 | A" | 155 | 148 | 0.80 |
A | B | C |
---|---|---|
3.21277 | 0.71453 | 0.65330 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.017 | -0.686 | 0.000 |
B2 | -0.017 | 0.876 | 0.000 |
H3 | 1.051 | -0.961 | 0.000 |
H4 | -0.446 | -1.140 | 0.893 |
H5 | -0.446 | -1.140 | -0.893 |
H6 | 0.013 | 1.489 | -1.026 |
H7 | 0.013 | 1.489 | 1.026 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5623 | 1.1021 | 1.0900 | 1.0900 | 2.4052 | 2.4052 | B2 | 1.5623 | 2.1244 | 2.2467 | 2.2467 | 1.1952 | 1.1952 | H3 | 1.1021 | 2.1244 | 1.7518 | 1.7518 | 2.8513 | 2.8513 | H4 | 1.0900 | 2.2467 | 1.7518 | 1.7868 | 3.2873 | 2.6722 | H5 | 1.0900 | 2.2467 | 1.7518 | 1.7868 | 2.6722 | 3.2873 | H6 | 2.4052 | 1.1952 | 2.8513 | 3.2873 | 2.6722 | 2.0513 | H7 | 2.4052 | 1.1952 | 2.8513 | 2.6722 | 3.2873 | 2.0513 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.854 | C1 | B2 | H7 | 120.854 | |
B2 | C1 | H3 | 104.415 | B2 | C1 | H4 | 114.616 | |
B2 | C1 | H5 | 114.616 | H3 | C1 | H4 | 106.096 | |
H3 | C1 | H5 | 106.096 | H4 | C1 | H5 | 110.097 | |
H6 | B2 | H7 | 118.213 |