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 | -477.903538 |
Energy at 298.15K | |
HF Energy | -477.668458 |
Nuclear repulsion energy | 111.079450 |
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 | 3152 | 3152 | 10.51 | 92.40 | 0.64 | 0.78 |
2 | A1 | 3051 | 3051 | 31.78 | 304.49 | 0.00 | 0.00 |
3 | A1 | 1504 | 1504 | 0.63 | 7.94 | 0.74 | 0.85 |
4 | A1 | 1381 | 1381 | 0.50 | 0.88 | 0.11 | 0.20 |
5 | A1 | 1060 | 1060 | 10.28 | 0.40 | 0.21 | 0.34 |
6 | A1 | 704 | 704 | 2.35 | 19.82 | 0.07 | 0.13 |
7 | A1 | 265 | 265 | 0.05 | 3.07 | 0.63 | 0.77 |
8 | A2 | 3133 | 3133 | 0.00 | 19.84 | 0.75 | 0.86 |
9 | A2 | 1481 | 1481 | 0.00 | 11.06 | 0.75 | 0.86 |
10 | A2 | 964 | 964 | 0.00 | 0.14 | 0.75 | 0.86 |
11 | A2 | 186 | 186 | 0.00 | 0.10 | 0.75 | 0.86 |
12 | B1 | 3125 | 3125 | 23.39 | 123.90 | 0.75 | 0.86 |
13 | B1 | 1490 | 1490 | 14.32 | 0.06 | 0.75 | 0.86 |
14 | B1 | 998 | 998 | 4.11 | 0.00 | 0.75 | 0.86 |
15 | B1 | 189 | 189 | 0.83 | 0.04 | 0.75 | 0.86 |
16 | B2 | 3153 | 3153 | 2.57 | 47.63 | 0.75 | 0.86 |
17 | B2 | 3054 | 3054 | 28.60 | 3.93 | 0.75 | 0.86 |
18 | B2 | 1497 | 1497 | 15.87 | 0.18 | 0.75 | 0.86 |
19 | B2 | 1357 | 1357 | 4.58 | 0.06 | 0.75 | 0.86 |
20 | B2 | 920 | 920 | 0.29 | 0.25 | 0.75 | 0.86 |
21 | B2 | 759 | 759 | 0.02 | 7.79 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.59732 | 0.25317 | 0.19064 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.658 |
C2 | 0.000 | 1.375 | -0.511 |
C3 | 0.000 | -1.375 | -0.511 |
H4 | 0.000 | 2.293 | 0.071 |
H5 | 0.000 | -2.293 | 0.071 |
H6 | 0.890 | 1.356 | -1.136 |
H7 | -0.890 | 1.356 | -1.136 |
H8 | -0.890 | -1.356 | -1.136 |
H9 | 0.890 | -1.356 | -1.136 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
S1 | 1.8051 | 1.8051 | 2.3665 | 2.3665 | 2.4187 | 2.4187 | 2.4187 | 2.4187 | C2 | 1.8051 | 2.7506 | 1.0865 | 3.7138 | 1.0879 | 1.0879 | 2.9394 | 2.9394 | C3 | 1.8051 | 2.7506 | 3.7138 | 1.0865 | 2.9394 | 2.9394 | 1.0879 | 1.0879 | H4 | 2.3665 | 1.0865 | 3.7138 | 4.5852 | 1.7689 | 1.7689 | 3.9446 | 3.9446 | H5 | 2.3665 | 3.7138 | 1.0865 | 4.5852 | 3.9446 | 3.9446 | 1.7689 | 1.7689 | H6 | 2.4187 | 1.0879 | 2.9394 | 1.7689 | 3.9446 | 1.7796 | 3.2429 | 2.7110 | H7 | 2.4187 | 1.0879 | 2.9394 | 1.7689 | 3.9446 | 1.7796 | 2.7110 | 3.2429 | H8 | 2.4187 | 2.9394 | 1.0879 | 3.9446 | 1.7689 | 3.2429 | 2.7110 | 1.7796 | H9 | 2.4187 | 2.9394 | 1.0879 | 3.9446 | 1.7689 | 2.7110 | 3.2429 | 1.7796 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | H4 | 107.223 | S1 | C2 | H6 | 111.015 | |
S1 | C2 | H7 | 111.015 | S1 | C3 | H5 | 107.223 | |
S1 | C3 | H8 | 111.015 | S1 | C3 | H9 | 111.015 | |
C2 | S1 | C3 | 99.263 | H4 | C2 | H6 | 108.877 | |
H4 | C2 | H7 | 108.877 | H5 | C3 | H8 | 108.877 | |
H5 | C3 | H9 | 108.877 | H6 | C2 | H7 | 109.756 | |
H8 | C3 | H9 | 109.756 |