Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2v | 1A1 |
hartrees | |
---|---|
Energy at 0K | -116.354219 |
Energy at 298.15K | -116.357432 |
HF Energy | -115.868403 |
Nuclear repulsion energy | 63.850030 |
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 | 3348 | 3185 | 0.32 | 149.65 | 0.12 | 0.22 |
2 | A1 | 3116 | 2965 | 50.71 | 136.48 | 0.13 | 0.23 |
3 | A1 | 1689 | 1608 | 16.50 | 32.05 | 0.10 | 0.18 |
4 | A1 | 1537 | 1462 | 1.02 | 13.05 | 0.20 | 0.34 |
5 | A1 | 1166 | 1109 | 0.03 | 15.45 | 0.12 | 0.21 |
6 | A1 | 933 | 888 | 4.94 | 4.63 | 0.52 | 0.68 |
7 | A2 | 1031 | 981 | 0.00 | 5.38 | 0.75 | 0.86 |
8 | A2 | 854 | 813 | 0.00 | 0.01 | 0.75 | 0.86 |
9 | B1 | 3198 | 3043 | 29.43 | 83.55 | 0.75 | 0.86 |
10 | B1 | 1123 | 1069 | 1.47 | 0.89 | 0.75 | 0.86 |
11 | B1 | 596 | 568 | 82.38 | 0.51 | 0.75 | 0.86 |
12 | B2 | 3303 | 3143 | 1.42 | 71.87 | 0.75 | 0.86 |
13 | B2 | 1077 | 1025 | 20.80 | 0.20 | 0.75 | 0.86 |
14 | B2 | 1033 | 983 | 34.05 | 0.01 | 0.75 | 0.86 |
15 | B2 | 803 | 764 | 14.47 | 13.54 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.00245 | 0.73457 | 0.46298 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.862 |
C2 | 0.000 | 0.649 | -0.499 |
C3 | 0.000 | -0.649 | -0.499 |
H4 | 0.000 | 1.579 | -1.036 |
H5 | 0.000 | -1.579 | -1.036 |
H6 | 0.912 | 0.000 | 1.448 |
H7 | -0.912 | 0.000 | 1.448 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5081 | 1.5081 | 2.4686 | 2.4686 | 1.0844 | 1.0844 | C2 | 1.5081 | 1.2985 | 1.0732 | 2.2915 | 2.2464 | 2.2464 | C3 | 1.5081 | 1.2985 | 2.2915 | 1.0732 | 2.2464 | 2.2464 | H4 | 2.4686 | 1.0732 | 2.2915 | 3.1570 | 3.0816 | 3.0816 | H5 | 2.4686 | 2.2915 | 1.0732 | 3.1570 | 3.0816 | 3.0816 | H6 | 1.0844 | 2.2464 | 2.2464 | 3.0816 | 3.0816 | 1.8244 | H7 | 1.0844 | 2.2464 | 2.2464 | 3.0816 | 3.0816 | 1.8244 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 64.499 | C1 | C2 | H4 | 145.519 | |
C1 | C3 | C2 | 64.499 | C1 | C3 | H5 | 145.519 | |
C2 | C1 | C3 | 51.002 | C2 | C1 | H6 | 119.214 | |
C2 | C1 | H7 | 119.214 | C2 | C3 | H5 | 149.982 | |
C3 | C1 | H6 | 119.214 | C3 | C1 | H7 | 119.214 | |
C3 | C2 | H4 | 149.982 | H6 | C1 | H7 | 114.530 |