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 | -477.450791 |
Energy at 298.15K | |
HF Energy | -476.812011 |
Nuclear repulsion energy | 111.053526 |
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 | 3143 | 3048 | ||||
2 | A1 | 3036 | 2944 | ||||
3 | A1 | 1493 | 1448 | ||||
4 | A1 | 1368 | 1327 | ||||
5 | A1 | 1055 | 1023 | ||||
6 | A1 | 713 | 691 | ||||
7 | A1 | 264 | 256 | ||||
8 | A2 | 3125 | 3030 | ||||
9 | A2 | 1470 | 1426 | ||||
10 | A2 | 958 | 929 | ||||
11 | A2 | 181 | 176 | ||||
12 | B1 | 3117 | 3023 | ||||
13 | B1 | 1480 | 1435 | ||||
14 | B1 | 993 | 962 | ||||
15 | B1 | 185 | 179 | ||||
16 | B2 | 3144 | 3048 | ||||
17 | B2 | 3040 | 2948 | ||||
18 | B2 | 1486 | 1441 | ||||
19 | B2 | 1345 | 1304 | ||||
20 | B2 | 915 | 887 | ||||
21 | B2 | 767 | 744 |
A | B | C |
---|---|---|
0.58746 | 0.25583 | 0.19118 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.665 |
C2 | 0.000 | 1.367 | -0.516 |
C3 | 0.000 | -1.367 | -0.516 |
H4 | 0.000 | 2.293 | 0.057 |
H5 | 0.000 | -2.293 | 0.057 |
H6 | 0.892 | 1.337 | -1.142 |
H7 | -0.892 | 1.337 | -1.142 |
H8 | -0.892 | -1.337 | -1.142 |
H9 | 0.892 | -1.337 | -1.142 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
S1 | 1.8070 | 1.8070 | 2.3728 | 2.3728 | 2.4183 | 2.4183 | 2.4183 | 2.4183 | C2 | 1.8070 | 2.7350 | 1.0887 | 3.7054 | 1.0899 | 1.0899 | 2.9156 | 2.9156 | C3 | 1.8070 | 2.7350 | 3.7054 | 1.0887 | 2.9156 | 2.9156 | 1.0899 | 1.0899 | H4 | 2.3728 | 1.0887 | 3.7054 | 4.5868 | 1.7739 | 1.7739 | 3.9257 | 3.9257 | H5 | 2.3728 | 3.7054 | 1.0887 | 4.5868 | 3.9257 | 3.9257 | 1.7739 | 1.7739 | H6 | 2.4183 | 1.0899 | 2.9156 | 1.7739 | 3.9257 | 1.7837 | 3.2141 | 2.6738 | H7 | 2.4183 | 1.0899 | 2.9156 | 1.7739 | 3.9257 | 1.7837 | 2.6738 | 3.2141 | H8 | 2.4183 | 2.9156 | 1.0899 | 3.9257 | 1.7739 | 3.2141 | 2.6738 | 1.7837 | H9 | 2.4183 | 2.9156 | 1.0899 | 3.9257 | 1.7739 | 2.6738 | 3.2141 | 1.7837 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | H4 | 107.441 | S1 | C2 | H6 | 110.738 | |
S1 | C2 | H7 | 110.738 | S1 | C3 | H5 | 107.441 | |
S1 | C3 | H8 | 110.738 | S1 | C3 | H9 | 110.738 | |
C2 | S1 | C3 | 98.360 | H4 | C2 | H6 | 109.022 | |
H4 | C2 | H7 | 109.022 | H5 | C3 | H8 | 109.022 | |
H5 | C3 | H9 | 109.022 | H6 | C2 | H7 | 109.818 | |
H8 | C3 | H9 | 109.818 |