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 | -475.915385 |
Energy at 298.15K | -475.919935 |
HF Energy | -475.546612 |
Nuclear repulsion energy | 101.440791 |
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 | 3245 | 3005 | 11.04 | |||
2 | A1 | 1587 | 1470 | 4.94 | |||
3 | A1 | 1210 | 1120 | 3.73 | |||
4 | A1 | 1117 | 1034 | 0.45 | |||
5 | A1 | 688 | 637 | 28.27 | |||
6 | A2 | 3324 | 3077 | 0.00 | |||
7 | A2 | 1256 | 1163 | 0.00 | |||
8 | A2 | 964 | 892 | 0.00 | |||
9 | B1 | 3337 | 3089 | 6.08 | |||
10 | B1 | 1026 | 949 | 4.68 | |||
11 | B1 | 879 | 814 | 0.42 | |||
12 | B2 | 3239 | 2999 | 11.86 | |||
13 | B2 | 1554 | 1439 | 0.24 | |||
14 | B2 | 1157 | 1071 | 37.85 | |||
15 | B2 | 731 | 676 | 1.07 |
A | B | C |
---|---|---|
0.73996 | 0.36226 | 0.26919 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.863 |
C2 | 0.000 | 0.740 | -0.791 |
C3 | 0.000 | -0.740 | -0.791 |
H4 | -0.911 | 1.250 | -1.076 |
H5 | 0.911 | 1.250 | -1.076 |
H6 | 0.911 | -1.250 | -1.076 |
H7 | -0.911 | -1.250 | -1.076 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.8120 | 1.8120 | 2.4798 | 2.4798 | 2.4798 | 2.4798 | C2 | 1.8120 | 1.4797 | 1.0822 | 1.0822 | 2.2069 | 2.2069 | C3 | 1.8120 | 1.4797 | 2.2069 | 2.2069 | 1.0822 | 1.0822 | H4 | 2.4798 | 1.0822 | 2.2069 | 1.8222 | 3.0935 | 2.4999 | H5 | 2.4798 | 1.0822 | 2.2069 | 1.8222 | 2.4999 | 3.0935 | H6 | 2.4798 | 2.2069 | 1.0822 | 3.0935 | 2.4999 | 1.8222 | H7 | 2.4798 | 2.2069 | 1.0822 | 2.4999 | 3.0935 | 1.8222 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 65.901 | S1 | C2 | H4 | 115.611 | |
S1 | C2 | H5 | 115.611 | S1 | C3 | C2 | 65.901 | |
S1 | C3 | H6 | 115.611 | S1 | C3 | H7 | 115.611 | |
C2 | S1 | C3 | 48.197 | C2 | C3 | H6 | 118.122 | |
C2 | C3 | H7 | 118.122 | C3 | C2 | H4 | 118.122 | |
C3 | C2 | H5 | 118.122 | H4 | C2 | H5 | 114.685 | |
H6 | C3 | H7 | 114.685 |
Electronic state