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 | -476.350024 |
Energy at 298.15K | -476.354516 |
HF Energy | -475.607663 |
Nuclear repulsion energy | 101.616346 |
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 | 3171 | 3171 | 12.31 | |||
2 | A1 | 1529 | 1529 | 2.94 | |||
3 | A1 | 1159 | 1159 | 1.81 | |||
4 | A1 | 1067 | 1067 | 0.65 | |||
5 | A1 | 659 | 659 | 23.37 | |||
6 | A2 | 3249 | 3249 | 0.00 | |||
7 | A2 | 1214 | 1214 | 0.00 | |||
8 | A2 | 924 | 924 | 0.00 | |||
9 | B1 | 3265 | 3265 | 3.86 | |||
10 | B1 | 985 | 985 | 3.33 | |||
11 | B1 | 850 | 850 | 0.29 | |||
12 | B2 | 3164 | 3164 | 10.10 | |||
13 | B2 | 1502 | 1502 | 0.43 | |||
14 | B2 | 1102 | 1102 | 27.12 | |||
15 | B2 | 707 | 707 | 1.16 |
A | B | C |
---|---|---|
0.74013 | 0.36406 | 0.27020 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.860 |
C2 | 0.000 | 0.741 | -0.790 |
C3 | 0.000 | -0.741 | -0.790 |
H4 | -0.911 | 1.245 | -1.070 |
H5 | 0.911 | 1.245 | -1.070 |
H6 | 0.911 | -1.245 | -1.070 |
H7 | -0.911 | -1.245 | -1.070 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.8092 | 1.8092 | 2.4704 | 2.4704 | 2.4704 | 2.4704 | C2 | 1.8092 | 1.4823 | 1.0778 | 1.0778 | 2.2027 | 2.2027 | C3 | 1.8092 | 1.4823 | 2.2027 | 2.2027 | 1.0778 | 1.0778 | H4 | 2.4704 | 1.0778 | 2.2027 | 1.8221 | 3.0852 | 2.4897 | H5 | 2.4704 | 1.0778 | 2.2027 | 1.8221 | 2.4897 | 3.0852 | H6 | 2.4704 | 2.2027 | 1.0778 | 3.0852 | 2.4897 | 1.8221 | H7 | 2.4704 | 2.2027 | 1.0778 | 2.4897 | 3.0852 | 1.8221 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 65.817 | S1 | C2 | H4 | 115.323 | |
S1 | C2 | H5 | 115.323 | S1 | C3 | C2 | 65.817 | |
S1 | C3 | H6 | 115.323 | S1 | C3 | H7 | 115.323 | |
C2 | S1 | C3 | 48.366 | C2 | C3 | H6 | 117.860 | |
C2 | C3 | H7 | 117.860 | C3 | C2 | H4 | 117.860 | |
C3 | C2 | H5 | 117.860 | H4 | C2 | H5 | 115.407 | |
H6 | C3 | H7 | 115.407 |