| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2v | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -116.213832 |
| Energy at 298.15K | -116.217111 |
| HF Energy | -115.832282 |
| Nuclear repulsion energy | 63.550590 |
| 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 | 3401 | 3143 | 0.46 | |||
| 2 | A1 | 3148 | 2908 | 59.35 | |||
| 3 | A1 | 1785 | 1649 | 14.53 | |||
| 4 | A1 | 1556 | 1438 | 2.75 | |||
| 5 | A1 | 1218 | 1126 | 0.23 | |||
| 6 | A1 | 954 | 882 | 3.42 | |||
| 7 | A2 | 1043 | 963 | 0.00 | |||
| 8 | A2 | 888 | 821 | 0.00 | |||
| 9 | B1 | 3222 | 2977 | 48.69 | |||
| 10 | B1 | 1134 | 1047 | 2.31 | |||
| 11 | B1 | 628 | 580 | 73.66 | |||
| 12 | B2 | 3353 | 3098 | 1.16 | |||
| 13 | B2 | 1115 | 1030 | 33.13 | |||
| 14 | B2 | 1078 | 996 | 19.37 | |||
| 15 | B2 | 833 | 770 | 16.82 |
| A | B | C |
|---|---|---|
| 0.99556 | 0.72697 | 0.45903 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.864 |
| C2 | 0.000 | 0.651 | -0.502 |
| C3 | 0.000 | -0.651 | -0.502 |
| H4 | 0.000 | 1.587 | -1.045 |
| H5 | 0.000 | -1.587 | -1.045 |
| H6 | 0.918 | 0.000 | 1.464 |
| H7 | -0.918 | 0.000 | 1.464 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5122 | 1.5122 | 2.4826 | 2.4826 | 1.0968 | 1.0968 | C2 | 1.5122 | 1.3010 | 1.0831 | 2.3029 | 2.2646 | 2.2646 | C3 | 1.5122 | 1.3010 | 2.3029 | 1.0831 | 2.2646 | 2.2646 | H4 | 2.4826 | 1.0831 | 2.3029 | 3.1746 | 3.1076 | 3.1076 | H5 | 2.4826 | 2.3029 | 1.0831 | 3.1746 | 3.1076 | 3.1076 | H6 | 1.0968 | 2.2646 | 2.2646 | 3.1076 | 3.1076 | 1.8360 | H7 | 1.0968 | 2.2646 | 2.2646 | 3.1076 | 3.1076 | 1.8360 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.522 | C1 | C2 | H4 | 145.609 | |
| C1 | C3 | C2 | 64.522 | C1 | C3 | H5 | 145.609 | |
| C2 | C1 | C3 | 50.957 | C2 | C1 | H6 | 119.603 | |
| C2 | C1 | H7 | 119.603 | C2 | C3 | H5 | 149.870 | |
| C3 | C1 | H6 | 119.603 | C3 | C1 | H7 | 119.603 | |
| C3 | C2 | H4 | 149.870 | H6 | C1 | H7 | 113.649 |