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 | -477.429716 |
Energy at 298.15K | |
HF Energy | -476.803395 |
Nuclear repulsion energy | 111.669694 |
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 | 3179 | 3024 | 7.11 | 87.73 | 0.67 | 0.80 |
2 | A1 | 3085 | 2936 | 28.52 | 342.24 | 0.00 | 0.00 |
3 | A1 | 1515 | 1441 | 0.59 | 7.15 | 0.75 | 0.86 |
4 | A1 | 1377 | 1310 | 0.26 | 1.18 | 0.08 | 0.15 |
5 | A1 | 1061 | 1009 | 9.29 | 0.27 | 0.12 | 0.22 |
6 | A1 | 733 | 697 | 2.33 | 19.28 | 0.07 | 0.13 |
7 | A1 | 267 | 254 | 0.03 | 2.90 | 0.65 | 0.79 |
8 | A2 | 3166 | 3012 | 0.00 | 16.28 | 0.75 | 0.86 |
9 | A2 | 1491 | 1418 | 0.00 | 9.77 | 0.75 | 0.86 |
10 | A2 | 967 | 920 | 0.00 | 0.05 | 0.75 | 0.86 |
11 | A2 | 180 | 171 | 0.00 | 0.09 | 0.75 | 0.86 |
12 | B1 | 3156 | 3003 | 15.71 | 115.61 | 0.75 | 0.86 |
13 | B1 | 1501 | 1428 | 14.44 | 0.02 | 0.75 | 0.86 |
14 | B1 | 1006 | 957 | 4.20 | 0.04 | 0.75 | 0.86 |
15 | B1 | 197 | 187 | 0.71 | 0.06 | 0.75 | 0.86 |
16 | B2 | 3180 | 3025 | 1.51 | 41.06 | 0.75 | 0.86 |
17 | B2 | 3091 | 2941 | 22.87 | 3.30 | 0.75 | 0.86 |
18 | B2 | 1505 | 1432 | 14.87 | 0.05 | 0.75 | 0.86 |
19 | B2 | 1352 | 1286 | 3.65 | 0.05 | 0.75 | 0.86 |
20 | B2 | 925 | 880 | 0.27 | 0.11 | 0.75 | 0.86 |
21 | B2 | 785 | 747 | 0.01 | 7.16 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.58764 | 0.26067 | 0.19381 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.666 |
C2 | 0.000 | 1.354 | -0.516 |
C3 | 0.000 | -1.354 | -0.516 |
H4 | 0.000 | 2.281 | 0.048 |
H5 | 0.000 | -2.281 | 0.048 |
H6 | 0.889 | 1.317 | -1.138 |
H7 | -0.889 | 1.317 | -1.138 |
H8 | -0.889 | -1.317 | -1.138 |
H9 | 0.889 | -1.317 | -1.138 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
S1 | 1.7976 | 1.7976 | 2.3635 | 2.3635 | 2.4044 | 2.4044 | 2.4044 | 2.4044 | C2 | 1.7976 | 2.7080 | 1.0852 | 3.6787 | 1.0859 | 1.0859 | 2.8830 | 2.8830 | C3 | 1.7976 | 2.7080 | 3.6787 | 1.0852 | 2.8830 | 2.8830 | 1.0859 | 1.0859 | H4 | 2.3635 | 1.0852 | 3.6787 | 4.5623 | 1.7684 | 1.7684 | 3.8915 | 3.8915 | H5 | 2.3635 | 3.6787 | 1.0852 | 4.5623 | 3.8915 | 3.8915 | 1.7684 | 1.7684 | H6 | 2.4044 | 1.0859 | 2.8830 | 1.7684 | 3.8915 | 1.7786 | 3.1781 | 2.6338 | H7 | 2.4044 | 1.0859 | 2.8830 | 1.7684 | 3.8915 | 1.7786 | 2.6338 | 3.1781 | H8 | 2.4044 | 2.8830 | 1.0859 | 3.8915 | 1.7684 | 3.1781 | 2.6338 | 1.7786 | H9 | 2.4044 | 2.8830 | 1.0859 | 3.8915 | 1.7684 | 2.6338 | 3.1781 | 1.7786 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | H4 | 107.558 | S1 | C2 | H6 | 110.552 | |
S1 | C2 | H7 | 110.552 | S1 | C3 | H5 | 107.558 | |
S1 | C3 | H8 | 110.552 | S1 | C3 | H9 | 110.552 | |
C2 | S1 | C3 | 97.741 | H4 | C2 | H6 | 109.082 | |
H4 | C2 | H7 | 109.082 | H5 | C3 | H8 | 109.082 | |
H5 | C3 | H9 | 109.082 | H6 | C2 | H7 | 109.958 | |
H8 | C3 | H9 | 109.958 |