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 | -65.796597 |
Energy at 298.15K | -65.800554 |
HF Energy | -65.466454 |
Nuclear repulsion energy | 31.779190 |
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' | 3083 | 3005 | ||||
2 | A' | 2978 | 2903 | ||||
3 | A' | 2580 | 2515 | ||||
4 | A' | 1484 | 1447 | ||||
5 | A' | 1332 | 1298 | ||||
6 | A' | 1265 | 1233 | ||||
7 | A' | 1093 | 1065 | ||||
8 | A' | 973 | 948 | ||||
9 | A' | 555 | 541 | ||||
10 | A" | 3134 | 3055 | ||||
11 | A" | 2650 | 2583 | ||||
12 | A" | 1441 | 1404 | ||||
13 | A" | 1070 | 1043 | ||||
14 | A" | 683 | 666 | ||||
15 | A" | 171 | 166 |
A | B | C |
---|---|---|
3.20758 | 0.71519 | 0.65355 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.018 | -0.686 | 0.000 |
B2 | -0.018 | 0.875 | 0.000 |
H3 | 1.054 | -0.949 | 0.000 |
H4 | -0.440 | -1.144 | 0.896 |
H5 | -0.440 | -1.144 | -0.896 |
H6 | 0.015 | 1.489 | -1.026 |
H7 | 0.015 | 1.489 | 1.026 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5617 | 1.1037 | 1.0908 | 1.0908 | 2.4053 | 2.4053 | B2 | 1.5617 | 2.1157 | 2.2489 | 2.2489 | 1.1959 | 1.1959 | H3 | 1.1037 | 2.1157 | 1.7529 | 1.7529 | 2.8410 | 2.8410 | H4 | 1.0908 | 2.2489 | 1.7529 | 1.7917 | 3.2912 | 2.6750 | H5 | 1.0908 | 2.2489 | 1.7529 | 1.7917 | 2.6750 | 3.2912 | H6 | 2.4053 | 1.1959 | 2.8410 | 3.2912 | 2.6750 | 2.0519 | H7 | 2.4053 | 1.1959 | 2.8410 | 2.6750 | 3.2912 | 2.0519 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.864 | C1 | B2 | H7 | 120.864 | |
B2 | C1 | H3 | 103.741 | B2 | C1 | H4 | 114.796 | |
B2 | C1 | H5 | 114.796 | H3 | C1 | H4 | 106.027 | |
H3 | C1 | H5 | 106.027 | H4 | C1 | H5 | 110.427 | |
H6 | B2 | H7 | 118.169 |