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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 | -155.410184 |
| Energy at 298.15K | -155.416419 |
| HF Energy | -154.898419 |
| Nuclear repulsion energy | 113.171300 |
| 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 | 3267 | 3081 | 21.64 | |||
| 2 | A1 | 3116 | 2938 | 34.85 | |||
| 3 | A1 | 1644 | 1550 | 0.37 | |||
| 4 | A1 | 1554 | 1466 | 0.00 | |||
| 5 | A1 | 1261 | 1189 | 1.55 | |||
| 6 | A1 | 1171 | 1104 | 0.07 | |||
| 7 | A1 | 1041 | 982 | 0.01 | |||
| 8 | A1 | 933 | 880 | 1.22 | |||
| 9 | A2 | 3165 | 2984 | 0.00 | |||
| 10 | A2 | 1203 | 1134 | 0.00 | |||
| 11 | A2 | 1067 | 1006 | 0.00 | |||
| 12 | A2 | 903 | 852 | 0.00 | |||
| 13 | A2 | 297 | 280 | 0.00 | |||
| 14 | B1 | 3177 | 2996 | 45.93 | |||
| 15 | B1 | 1132 | 1068 | 4.25 | |||
| 16 | B1 | 901 | 850 | 11.86 | |||
| 17 | B1 | 655 | 618 | 48.64 | |||
| 18 | B2 | 3237 | 3052 | 12.97 | |||
| 19 | B2 | 3112 | 2934 | 32.95 | |||
| 20 | B2 | 1533 | 1446 | 0.12 | |||
| 21 | B2 | 1361 | 1283 | 11.96 | |||
| 22 | B2 | 1268 | 1196 | 3.49 | |||
| 23 | B2 | 941 | 887 | 10.95 | |||
| 24 | B2 | 858 | 809 | 1.32 |
| A | B | C |
|---|---|---|
| 0.43150 | 0.41035 | 0.22852 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.674 | 0.812 |
| C2 | 0.000 | -0.674 | 0.812 |
| C3 | 0.000 | 0.783 | -0.697 |
| C4 | 0.000 | -0.783 | -0.697 |
| H5 | 0.000 | 1.423 | 1.599 |
| H6 | 0.000 | -1.423 | 1.599 |
| H7 | 0.890 | 1.240 | -1.143 |
| H8 | -0.890 | -1.240 | -1.143 |
| H9 | -0.890 | 1.240 | -1.143 |
| H10 | 0.890 | -1.240 | -1.143 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3470 | 1.5135 | 2.0975 | 1.0868 | 2.2396 | 2.2219 | 2.8772 | 2.2219 | 2.8772 | C2 | 1.3470 | 2.0975 | 1.5135 | 2.2396 | 1.0868 | 2.8772 | 2.2219 | 2.8772 | 2.2219 | C3 | 1.5135 | 2.0975 | 1.5655 | 2.3838 | 3.1843 | 1.0953 | 2.2545 | 1.0953 | 2.2545 | C4 | 2.0975 | 1.5135 | 1.5655 | 3.1843 | 2.3838 | 2.2545 | 1.0953 | 2.2545 | 1.0953 | H5 | 1.0868 | 2.2396 | 2.3838 | 3.1843 | 2.8470 | 2.8886 | 3.9251 | 2.8886 | 3.9251 | H6 | 2.2396 | 1.0868 | 3.1843 | 2.3838 | 2.8470 | 3.9251 | 2.8886 | 3.9251 | 2.8886 | H7 | 2.2219 | 2.8772 | 1.0953 | 2.2545 | 2.8886 | 3.9251 | 3.0526 | 1.7793 | 2.4805 | H8 | 2.8772 | 2.2219 | 2.2545 | 1.0953 | 3.9251 | 2.8886 | 3.0526 | 2.4805 | 1.7793 | H9 | 2.2219 | 2.8772 | 1.0953 | 2.2545 | 2.8886 | 3.9251 | 1.7793 | 2.4805 | 3.0526 | H10 | 2.8772 | 2.2219 | 2.2545 | 1.0953 | 3.9251 | 2.8886 | 2.4805 | 1.7793 | 3.0526 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 94.140 | C1 | C2 | H6 | 133.638 | |
| C1 | C3 | C4 | 85.860 | C1 | C3 | H7 | 115.868 | |
| C1 | C3 | H9 | 115.868 | C2 | C1 | C3 | 94.140 | |
| C2 | C1 | H5 | 133.638 | C2 | C4 | C3 | 85.860 | |
| C2 | C4 | H8 | 115.868 | C2 | C4 | H10 | 115.868 | |
| C3 | C1 | H5 | 132.222 | C3 | C4 | H8 | 114.687 | |
| C3 | C4 | H10 | 114.687 | C4 | C2 | H6 | 132.222 | |
| C4 | C3 | H7 | 114.687 | C4 | C3 | H9 | 114.687 | |
| H7 | C3 | H9 | 108.631 | H8 | C4 | H10 | 108.631 |
Electronic state