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 | -116.266455 |
Energy at 298.15K | -116.269677 |
HF Energy | -115.831396 |
Nuclear repulsion energy | 63.247139 |
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 | 3362 | 3161 | 0.27 | |||
2 | A1 | 3116 | 2930 | 54.84 | |||
3 | A1 | 1743 | 1639 | 13.17 | |||
4 | A1 | 1529 | 1438 | 2.71 | |||
5 | A1 | 1192 | 1121 | 0.37 | |||
6 | A1 | 935 | 879 | 3.44 | |||
7 | A2 | 1024 | 963 | 0.00 | |||
8 | A2 | 847 | 797 | 0.00 | |||
9 | B1 | 3193 | 3002 | 45.64 | |||
10 | B1 | 1111 | 1045 | 1.98 | |||
11 | B1 | 596 | 561 | 70.70 | |||
12 | B2 | 3316 | 3118 | 0.67 | |||
13 | B2 | 1088 | 1023 | 32.42 | |||
14 | B2 | 1048 | 986 | 17.97 | |||
15 | B2 | 812 | 763 | 14.86 |
A | B | C |
---|---|---|
0.98476 | 0.72063 | 0.45454 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.868 |
C2 | 0.000 | 0.655 | -0.504 |
C3 | 0.000 | -0.655 | -0.504 |
H4 | 0.000 | 1.594 | -1.049 |
H5 | 0.000 | -1.594 | -1.049 |
H6 | 0.922 | 0.000 | 1.468 |
H7 | -0.922 | 0.000 | 1.468 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5202 | 1.5202 | 2.4931 | 2.4931 | 1.0996 | 1.0996 | C2 | 1.5202 | 1.3091 | 1.0862 | 2.3139 | 2.2728 | 2.2728 | C3 | 1.5202 | 1.3091 | 2.3139 | 1.0862 | 2.2728 | 2.2728 | H4 | 2.4931 | 1.0862 | 2.3139 | 3.1886 | 3.1182 | 3.1182 | H5 | 2.4931 | 2.3139 | 1.0862 | 3.1886 | 3.1182 | 3.1182 | H6 | 1.0996 | 2.2728 | 2.2728 | 3.1182 | 3.1182 | 1.8434 | H7 | 1.0996 | 2.2728 | 2.2728 | 3.1182 | 3.1182 | 1.8434 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 64.496 | C1 | C2 | H4 | 145.599 | |
C1 | C3 | C2 | 64.496 | C1 | C3 | H5 | 145.599 | |
C2 | C1 | C3 | 51.008 | C2 | C1 | H6 | 119.485 | |
C2 | C1 | H7 | 119.485 | C2 | C3 | H5 | 149.904 | |
C3 | C1 | H6 | 119.485 | C3 | C1 | H7 | 119.485 | |
C3 | C2 | H4 | 149.904 | H6 | C1 | H7 | 113.904 |