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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -152.887613 |
Energy at 298.15K | |
HF Energy | -152.615831 |
Nuclear repulsion energy | 72.591957 |
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' | 3176 | 2959 | 20.56 | |||
2 | A' | 3110 | 2897 | 8.42 | |||
3 | A' | 3075 | 2865 | 21.79 | |||
4 | A' | 1605 | 1496 | 6.89 | |||
5 | A' | 1556 | 1450 | 4.68 | |||
6 | A' | 1507 | 1404 | 8.67 | |||
7 | A' | 1431 | 1333 | 4.10 | |||
8 | A' | 1149 | 1071 | 5.91 | |||
9 | A' | 1030 | 959 | 14.64 | |||
10 | A' | 874 | 814 | 0.50 | |||
11 | A' | 400 | 372 | 5.90 | |||
12 | A" | 3184 | 2966 | 22.48 | |||
13 | A" | 3103 | 2891 | 5.94 | |||
14 | A" | 1596 | 1487 | 2.87 | |||
15 | A" | 1336 | 1245 | 1.68 | |||
16 | A" | 944 | 880 | 0.02 | |||
17 | A" | 276 | 257 | 10.45 | |||
18 | A" | 266i | 248i | 29.82 |
A | B | C |
---|---|---|
1.22540 | 0.31009 | 0.27277 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.090 | -0.532 | 0.000 |
C2 | 0.000 | 0.552 | 0.000 |
O3 | -1.344 | -0.014 | 0.000 |
H4 | 2.084 | -0.076 | 0.000 |
H5 | 0.989 | -1.162 | 0.887 |
H6 | 0.989 | -1.162 | -0.887 |
H7 | 0.074 | 1.198 | 0.884 |
H8 | 0.074 | 1.198 | -0.884 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5374 | 2.4885 | 1.0935 | 1.0926 | 1.0926 | 2.1919 | 2.1919 | C2 | 1.5374 | 1.4584 | 2.1763 | 2.1690 | 2.1690 | 1.0969 | 1.0969 | O3 | 2.4885 | 1.4584 | 3.4283 | 2.7476 | 2.7476 | 2.0642 | 2.0642 | H4 | 1.0935 | 2.1763 | 3.4283 | 1.7791 | 1.7791 | 2.5377 | 2.5377 | H5 | 1.0926 | 2.1690 | 2.7476 | 1.7791 | 1.7736 | 2.5312 | 3.0889 | H6 | 1.0926 | 2.1690 | 2.7476 | 1.7791 | 1.7736 | 3.0889 | 2.5312 | H7 | 2.1919 | 1.0969 | 2.0642 | 2.5377 | 2.5312 | 3.0889 | 1.7674 | H8 | 2.1919 | 1.0969 | 2.0642 | 2.5377 | 3.0889 | 2.5312 | 1.7674 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 112.310 | C1 | C2 | H7 | 111.528 | |
C1 | C2 | H8 | 111.528 | C2 | C1 | H4 | 110.489 | |
C2 | C1 | H5 | 109.966 | C2 | C1 | H6 | 109.966 | |
O3 | C2 | H7 | 106.913 | O3 | C2 | H8 | 106.913 | |
H4 | C1 | H5 | 108.936 | H4 | C1 | H6 | 108.936 | |
H5 | C1 | H6 | 108.507 | H7 | C2 | H8 | 107.347 |