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 | -476.223879 |
Energy at 298.15K | -476.228327 |
HF Energy | -475.620083 |
Nuclear repulsion energy | 101.152643 |
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 | 1499 | 1454 | ||||
3 | A1 | 1141 | 1106 | ||||
4 | A1 | 1045 | 1013 | ||||
5 | A1 | 643 | 624 | ||||
6 | A2 | 3228 | 3130 | ||||
7 | A2 | 1199 | 1162 | ||||
8 | A2 | 903 | 875 | ||||
9 | B1 | 3241 | 3143 | ||||
10 | B1 | 960 | 931 | ||||
11 | B1 | 832 | 807 | ||||
12 | B2 | 3140 | 3045 | ||||
13 | B2 | 1474 | 1429 | ||||
14 | B2 | 1072 | 1039 | ||||
15 | B2 | 681 | 661 |
A | B | C |
---|---|---|
0.73729 | 0.35943 | 0.26753 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.865 |
C2 | 0.000 | 0.742 | -0.797 |
C3 | 0.000 | -0.742 | -0.797 |
H4 | -0.915 | 1.249 | -1.070 |
H5 | 0.915 | 1.249 | -1.070 |
H6 | 0.915 | -1.249 | -1.070 |
H7 | -0.915 | -1.249 | -1.070 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.8207 | 1.8207 | 2.4788 | 2.4788 | 2.4788 | 2.4788 | C2 | 1.8207 | 1.4833 | 1.0813 | 1.0813 | 2.2078 | 2.2078 | C3 | 1.8207 | 1.4833 | 2.2078 | 2.2078 | 1.0813 | 1.0813 | H4 | 2.4788 | 1.0813 | 2.2078 | 1.8302 | 3.0966 | 2.4978 | H5 | 2.4788 | 1.0813 | 2.2078 | 1.8302 | 2.4978 | 3.0966 | H6 | 2.4788 | 2.2078 | 1.0813 | 3.0966 | 2.4978 | 1.8302 | H7 | 2.4788 | 2.2078 | 1.0813 | 2.4978 | 3.0966 | 1.8302 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 65.962 | S1 | C2 | H4 | 114.938 | |
S1 | C2 | H5 | 114.938 | S1 | C3 | C2 | 65.962 | |
S1 | C3 | H6 | 114.938 | S1 | C3 | H7 | 114.938 | |
C2 | S1 | C3 | 48.076 | C2 | C3 | H6 | 117.976 | |
C2 | C3 | H7 | 117.976 | C3 | C2 | H4 | 117.976 | |
C3 | C2 | H5 | 117.976 | H4 | C2 | H5 | 115.622 | |
H6 | C3 | H7 | 115.622 |