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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 | -155.464973 |
| Energy at 298.15K | -155.471174 |
| HF Energy | -154.925493 |
| Nuclear repulsion energy | 112.957049 |
| 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 | 3235 | 3074 | 23.50 | |||
| 2 | A1 | 3091 | 2938 | 39.86 | |||
| 3 | A1 | 1608 | 1529 | 0.25 | |||
| 4 | A1 | 1528 | 1452 | 0.52 | |||
| 5 | A1 | 1238 | 1177 | 3.15 | |||
| 6 | A1 | 1153 | 1095 | 0.24 | |||
| 7 | A1 | 1022 | 971 | 0.02 | |||
| 8 | A1 | 920 | 875 | 1.74 | |||
| 9 | A2 | 3141 | 2985 | 0.00 | |||
| 10 | A2 | 1187 | 1128 | 0.00 | |||
| 11 | A2 | 1045 | 993 | 0.00 | |||
| 12 | A2 | 885 | 841 | 0.00 | |||
| 13 | A2 | 288 | 274 | 0.00 | |||
| 14 | B1 | 3154 | 2997 | 49.18 | |||
| 15 | B1 | 1118 | 1062 | 4.94 | |||
| 16 | B1 | 883 | 840 | 16.14 | |||
| 17 | B1 | 645 | 613 | 55.97 | |||
| 18 | B2 | 3204 | 3045 | 15.68 | |||
| 19 | B2 | 3087 | 2933 | 36.52 | |||
| 20 | B2 | 1505 | 1430 | 1.14 | |||
| 21 | B2 | 1331 | 1265 | 14.61 | |||
| 22 | B2 | 1243 | 1181 | 4.34 | |||
| 23 | B2 | 924 | 878 | 13.92 | |||
| 24 | B2 | 850 | 807 | 0.67 |
| A | B | C |
|---|---|---|
| 0.43005 | 0.40833 | 0.22750 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.675 | 0.814 |
| C2 | 0.000 | -0.675 | 0.814 |
| C3 | 0.000 | 0.784 | -0.700 |
| C4 | 0.000 | -0.784 | -0.700 |
| H5 | 0.000 | 1.423 | 1.602 |
| H6 | 0.000 | -1.423 | 1.602 |
| H7 | 0.890 | 1.242 | -1.144 |
| H8 | -0.890 | -1.242 | -1.144 |
| H9 | -0.890 | 1.242 | -1.144 |
| H10 | 0.890 | -1.242 | -1.144 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3501 | 1.5183 | 2.1032 | 1.0870 | 2.2417 | 2.2243 | 2.8811 | 2.2243 | 2.8811 | C2 | 1.3501 | 2.1032 | 1.5183 | 2.2417 | 1.0870 | 2.8811 | 2.2243 | 2.8811 | 2.2243 | C3 | 1.5183 | 2.1032 | 1.5689 | 2.3896 | 3.1901 | 1.0946 | 2.2572 | 1.0946 | 2.2572 | C4 | 2.1032 | 1.5183 | 1.5689 | 3.1901 | 2.3896 | 2.2572 | 1.0946 | 2.2572 | 1.0946 | H5 | 1.0870 | 2.2417 | 2.3896 | 3.1901 | 2.8470 | 2.8927 | 3.9292 | 2.8927 | 3.9292 | H6 | 2.2417 | 1.0870 | 3.1901 | 2.3896 | 2.8470 | 3.9292 | 2.8927 | 3.9292 | 2.8927 | H7 | 2.2243 | 2.8811 | 1.0946 | 2.2572 | 2.8927 | 3.9292 | 3.0555 | 1.7798 | 2.4836 | H8 | 2.8811 | 2.2243 | 2.2572 | 1.0946 | 3.9292 | 2.8927 | 3.0555 | 2.4836 | 1.7798 | H9 | 2.2243 | 2.8811 | 1.0946 | 2.2572 | 2.8927 | 3.9292 | 1.7798 | 2.4836 | 3.0555 | H10 | 2.8811 | 2.2243 | 2.2572 | 1.0946 | 3.9292 | 2.8927 | 2.4836 | 1.7798 | 3.0555 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 94.133 | C1 | C2 | H6 | 133.517 | |
| C1 | C3 | C4 | 85.867 | C1 | C3 | H7 | 115.757 | |
| C1 | C3 | H9 | 115.757 | C2 | C1 | C3 | 94.133 | |
| C2 | C1 | H5 | 133.517 | C2 | C4 | C3 | 85.867 | |
| C2 | C4 | H8 | 115.757 | C2 | C4 | H10 | 115.757 | |
| C3 | C1 | H5 | 132.349 | C3 | C4 | H8 | 114.697 | |
| C3 | C4 | H10 | 114.697 | C4 | C2 | H6 | 132.349 | |
| C4 | C3 | H7 | 114.697 | C4 | C3 | H9 | 114.697 | |
| H7 | C3 | H9 | 108.783 | H8 | C4 | H10 | 108.783 |
Electronic state