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 | -65.740798 |
Energy at 298.15K | -65.744720 |
HF Energy | -65.447571 |
Nuclear repulsion energy | 31.471923 |
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' | 3075 | 2987 | ||||
2 | A' | 2968 | 2882 | ||||
3 | A' | 2564 | 2490 | ||||
4 | A' | 1461 | 1419 | ||||
5 | A' | 1317 | 1279 | ||||
6 | A' | 1243 | 1207 | ||||
7 | A' | 1079 | 1048 | ||||
8 | A' | 963 | 935 | ||||
9 | A' | 549 | 533 | ||||
10 | A" | 3128 | 3038 | ||||
11 | A" | 2633 | 2557 | ||||
12 | A" | 1415 | 1374 | ||||
13 | A" | 1056 | 1025 | ||||
14 | A" | 669 | 650 | ||||
15 | A" | 161 | 156 |
A | B | C |
---|---|---|
3.13625 | 0.70313 | 0.64223 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.018 | -0.691 | 0.000 |
B2 | -0.018 | 0.883 | 0.000 |
H3 | 1.065 | -0.961 | 0.000 |
H4 | -0.447 | -1.155 | 0.905 |
H5 | -0.447 | -1.155 | -0.905 |
H6 | 0.014 | 1.502 | -1.038 |
H7 | 0.014 | 1.502 | 1.038 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5736 | 1.1161 | 1.1033 | 1.1033 | 2.4268 | 2.4268 | B2 | 1.5736 | 2.1384 | 2.2698 | 2.2698 | 1.2097 | 1.2097 | H3 | 1.1161 | 2.1384 | 1.7721 | 1.7721 | 2.8725 | 2.8725 | H4 | 1.1033 | 2.2698 | 1.7721 | 1.8099 | 3.3237 | 2.6997 | H5 | 1.1033 | 2.2698 | 1.7721 | 1.8099 | 2.6997 | 3.3237 | H6 | 2.4268 | 1.2097 | 2.8725 | 3.3237 | 2.6997 | 2.0768 | H7 | 2.4268 | 1.2097 | 2.8725 | 2.6997 | 3.3237 | 2.0768 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.812 | C1 | B2 | H7 | 120.812 | |
B2 | C1 | H3 | 104.018 | B2 | C1 | H4 | 114.840 | |
B2 | C1 | H5 | 114.840 | H3 | C1 | H4 | 105.962 | |
H3 | C1 | H5 | 105.962 | H4 | C1 | H5 | 110.210 | |
H6 | B2 | H7 | 118.282 |