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 | -65.753305 |
Energy at 298.15K | -65.757256 |
HF Energy | -65.451880 |
Nuclear repulsion energy | 31.752546 |
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' | 3133 | 2968 | 10.87 | |||
2 | A' | 3034 | 2874 | 2.86 | |||
3 | A' | 2632 | 2493 | 90.14 | |||
4 | A' | 1510 | 1430 | 1.37 | |||
5 | A' | 1360 | 1289 | 55.37 | |||
6 | A' | 1281 | 1214 | 23.37 | |||
7 | A' | 1106 | 1048 | 67.23 | |||
8 | A' | 978 | 926 | 12.20 | |||
9 | A' | 566 | 536 | 0.78 | |||
10 | A" | 3183 | 3016 | 13.39 | |||
11 | A" | 2706 | 2564 | 126.00 | |||
12 | A" | 1473 | 1395 | 2.89 | |||
13 | A" | 1083 | 1026 | 19.07 | |||
14 | A" | 689 | 653 | 0.78 | |||
15 | A" | 160 | 152 | 1.08 |
A | B | C |
---|---|---|
3.21183 | 0.71259 | 0.65174 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.017 | -0.687 | 0.000 |
B2 | -0.017 | 0.877 | 0.000 |
H3 | 1.052 | -0.958 | 0.000 |
H4 | -0.445 | -1.144 | 0.894 |
H5 | -0.445 | -1.144 | -0.894 |
H6 | 0.014 | 1.491 | -1.025 |
H7 | 0.014 | 1.491 | 1.025 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5646 | 1.1032 | 1.0914 | 1.0914 | 2.4071 | 2.4071 | B2 | 1.5646 | 2.1239 | 2.2514 | 2.2514 | 1.1946 | 1.1946 | H3 | 1.1032 | 2.1239 | 1.7536 | 1.7536 | 2.8497 | 2.8497 | H4 | 1.0914 | 2.2514 | 1.7536 | 1.7888 | 3.2918 | 2.6777 | H5 | 1.0914 | 2.2514 | 1.7536 | 1.7888 | 2.6777 | 3.2918 | H6 | 2.4071 | 1.1946 | 2.8497 | 3.2918 | 2.6777 | 2.0493 | H7 | 2.4071 | 1.1946 | 2.8497 | 2.6777 | 3.2918 | 2.0493 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.890 | C1 | B2 | H7 | 120.890 | |
B2 | C1 | H3 | 104.186 | B2 | C1 | H4 | 114.749 | |
B2 | C1 | H5 | 114.749 | H3 | C1 | H4 | 106.074 | |
H3 | C1 | H5 | 106.074 | H4 | C1 | H5 | 110.065 | |
H6 | B2 | H7 | 118.127 |