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 | C2v | 1A1 |
hartrees | |
---|---|
Energy at 0K | -116.434693 |
Energy at 298.15K | -116.437950 |
HF Energy | -115.868970 |
Nuclear repulsion energy | 64.005008 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3345 | 3345 | 0.47 | |||
2 | A1 | 3098 | 3098 | 55.08 | |||
3 | A1 | 1729 | 1729 | 17.87 | |||
4 | A1 | 1551 | 1551 | 1.04 | |||
5 | A1 | 1179 | 1179 | 0.02 | |||
6 | A1 | 946 | 946 | 4.00 | |||
7 | A2 | 1040 | 1040 | 0.00 | |||
8 | A2 | 888 | 888 | 0.00 | |||
9 | B1 | 3168 | 3168 | 34.61 | |||
10 | B1 | 1134 | 1134 | 2.15 | |||
11 | B1 | 624 | 624 | 84.06 | |||
12 | B2 | 3299 | 3299 | 0.84 | |||
13 | B2 | 1101 | 1101 | 25.48 | |||
14 | B2 | 1061 | 1061 | 28.55 | |||
15 | B2 | 816 | 816 | 16.70 |
A | B | C |
---|---|---|
1.01182 | 0.73514 | 0.46497 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.861 |
C2 | 0.000 | 0.646 | -0.499 |
C3 | 0.000 | -0.646 | -0.499 |
H4 | 0.000 | 1.572 | -1.036 |
H5 | 0.000 | -1.572 | -1.036 |
H6 | 0.910 | 0.000 | 1.449 |
H7 | -0.910 | 0.000 | 1.449 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5060 | 1.5060 | 2.4639 | 2.4639 | 1.0832 | 1.0832 | C2 | 1.5060 | 1.2916 | 1.0706 | 2.2821 | 2.2453 | 2.2453 | C3 | 1.5060 | 1.2916 | 2.2821 | 1.0706 | 2.2453 | 2.2453 | H4 | 2.4639 | 1.0706 | 2.2821 | 3.1446 | 3.0782 | 3.0782 | H5 | 2.4639 | 2.2821 | 1.0706 | 3.1446 | 3.0782 | 3.0782 | H6 | 1.0832 | 2.2453 | 2.2453 | 3.0782 | 3.0782 | 1.8195 | H7 | 1.0832 | 2.2453 | 2.2453 | 3.0782 | 3.0782 | 1.8195 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 64.607 | C1 | C2 | H4 | 145.467 | |
C1 | C3 | C2 | 64.607 | C1 | C3 | H5 | 145.467 | |
C2 | C1 | C3 | 50.785 | C2 | C1 | H6 | 119.366 | |
C2 | C1 | H7 | 119.366 | C2 | C3 | H5 | 149.926 | |
C3 | C1 | H6 | 119.366 | C3 | C1 | H7 | 119.366 | |
C3 | C2 | H4 | 149.926 | H6 | C1 | H7 | 114.248 |