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 | -473.397844 |
Energy at 298.15K | -473.402171 |
HF Energy | -473.155856 |
Nuclear repulsion energy | 96.604169 |
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 | 3214 | 3067 | 2.50 | |||
2 | A1 | 1560 | 1489 | 3.01 | |||
3 | A1 | 1119 | 1068 | 0.10 | |||
4 | A1 | 1076 | 1027 | 5.40 | |||
5 | A1 | 558 | 533 | 17.23 | |||
6 | A2 | 3303 | 3153 | 0.00 | |||
7 | A2 | 1254 | 1196 | 0.00 | |||
8 | A2 | 844 | 806 | 0.00 | |||
9 | B1 | 3321 | 3170 | 1.53 | |||
10 | B1 | 915 | 874 | 1.28 | |||
11 | B1 | 873 | 833 | 4.20 | |||
12 | B2 | 3208 | 3062 | 2.72 | |||
13 | B2 | 1542 | 1472 | 4.57 | |||
14 | B2 | 1101 | 1051 | 39.82 | |||
15 | B2 | 562 | 537 | 0.70 |
A | B | C |
---|---|---|
0.73040 | 0.30898 | 0.23806 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.937 |
C2 | 0.000 | 0.744 | -0.874 |
C3 | 0.000 | -0.744 | -0.874 |
H4 | -0.920 | 1.258 | -1.123 |
H5 | 0.920 | 1.258 | -1.123 |
H6 | 0.920 | -1.258 | -1.123 |
H7 | -0.920 | -1.258 | -1.123 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.9578 | 1.9578 | 2.5825 | 2.5825 | 2.5825 | 2.5825 | C2 | 1.9578 | 1.4883 | 1.0826 | 1.0826 | 2.2172 | 2.2172 | C3 | 1.9578 | 1.4883 | 2.2172 | 2.2172 | 1.0826 | 1.0826 | H4 | 2.5825 | 1.0826 | 2.2172 | 1.8402 | 3.1167 | 2.5154 | H5 | 2.5825 | 1.0826 | 2.2172 | 1.8402 | 2.5154 | 3.1167 | H6 | 2.5825 | 2.2172 | 1.0826 | 3.1167 | 2.5154 | 1.8402 | H7 | 2.5825 | 2.2172 | 1.0826 | 2.5154 | 3.1167 | 1.8402 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 67.661 | S1 | C2 | H4 | 113.118 | |
S1 | C2 | H5 | 113.118 | S1 | C3 | C2 | 67.661 | |
S1 | C3 | H6 | 113.118 | S1 | C3 | H7 | 113.118 | |
C2 | S1 | C3 | 44.679 | C2 | C3 | H6 | 118.318 | |
C2 | C3 | H7 | 118.318 | C3 | C2 | H4 | 118.318 | |
C3 | C2 | H5 | 118.318 | H4 | C2 | H5 | 116.396 | |
H6 | C3 | H7 | 116.396 |
Electronic state