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 | -477.194717 |
Energy at 298.15K | |
HF Energy | -476.734497 |
Nuclear repulsion energy | 110.540981 |
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 | 3168 | 3047 | ||||
2 | A1 | 3062 | 2944 | ||||
3 | A1 | 1535 | 1476 | ||||
4 | A1 | 1436 | 1381 | ||||
5 | A1 | 1090 | 1048 | ||||
6 | A1 | 724 | 696 | ||||
7 | A1 | 277 | 266 | ||||
8 | A2 | 3151 | 3030 | ||||
9 | A2 | 1507 | 1450 | ||||
10 | A2 | 998 | 959 | ||||
11 | A2 | 184 | 177 | ||||
12 | B1 | 3145 | 3024 | ||||
13 | B1 | 1518 | 1460 | ||||
14 | B1 | 1034 | 995 | ||||
15 | B1 | 189 | 182 | ||||
16 | B2 | 3169 | 3048 | ||||
17 | B2 | 3065 | 2947 | ||||
18 | B2 | 1527 | 1468 | ||||
19 | B2 | 1411 | 1357 | ||||
20 | B2 | 952 | 916 | ||||
21 | B2 | 779 | 749 |
A | B | C |
---|---|---|
0.58279 | 0.25343 | 0.18943 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.668 |
C2 | 0.000 | 1.373 | -0.517 |
C3 | 0.000 | -1.373 | -0.517 |
H4 | 0.000 | 2.306 | 0.056 |
H5 | 0.000 | -2.306 | 0.056 |
H6 | 0.895 | 1.350 | -1.150 |
H7 | -0.895 | 1.350 | -1.150 |
H8 | -0.895 | -1.350 | -1.150 |
H9 | 0.895 | -1.350 | -1.150 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
S1 | 1.8133 | 1.8133 | 2.3864 | 2.3864 | 2.4348 | 2.4348 | 2.4348 | 2.4348 | C2 | 1.8133 | 2.7454 | 1.0951 | 3.7234 | 1.0964 | 1.0964 | 2.9350 | 2.9350 | C3 | 1.8133 | 2.7454 | 3.7234 | 1.0951 | 2.9350 | 2.9350 | 1.0964 | 1.0964 | H4 | 2.3864 | 1.0951 | 3.7234 | 4.6129 | 1.7801 | 1.7801 | 3.9525 | 3.9525 | H5 | 2.3864 | 3.7234 | 1.0951 | 4.6129 | 3.9525 | 3.9525 | 1.7801 | 1.7801 | H6 | 2.4348 | 1.0964 | 2.9350 | 1.7801 | 3.9525 | 1.7895 | 3.2390 | 2.6997 | H7 | 2.4348 | 1.0964 | 2.9350 | 1.7801 | 3.9525 | 1.7895 | 2.6997 | 3.2390 | H8 | 2.4348 | 2.9350 | 1.0964 | 3.9525 | 1.7801 | 3.2390 | 2.6997 | 1.7895 | H9 | 2.4348 | 2.9350 | 1.0964 | 3.9525 | 1.7801 | 2.6997 | 3.2390 | 1.7895 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | H4 | 107.702 | S1 | C2 | H6 | 111.201 | |
S1 | C2 | H7 | 111.201 | S1 | C3 | H5 | 107.702 | |
S1 | C3 | H8 | 111.201 | S1 | C3 | H9 | 111.201 | |
C2 | S1 | C3 | 98.404 | H4 | C2 | H6 | 108.635 | |
H4 | C2 | H7 | 108.635 | H5 | C3 | H8 | 108.635 | |
H5 | C3 | H9 | 108.635 | H6 | C2 | H7 | 109.384 | |
H8 | C3 | H9 | 109.384 |