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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 | -195.840469 |
| Energy at 298.15K | -195.851360 |
| HF Energy | -195.131686 |
| Nuclear repulsion energy | 184.311644 |
| 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 | 3173 | 3004 | 10.23 | |||
| 2 | A1 | 3148 | 2979 | 35.68 | |||
| 3 | A1 | 3064 | 2900 | 29.66 | |||
| 4 | A1 | 1579 | 1495 | 0.25 | |||
| 5 | A1 | 1558 | 1474 | 5.69 | |||
| 6 | A1 | 1479 | 1400 | 0.00 | |||
| 7 | A1 | 1413 | 1337 | 0.71 | |||
| 8 | A1 | 1130 | 1069 | 1.95 | |||
| 9 | A1 | 1092 | 1033 | 6.76 | |||
| 10 | A1 | 986 | 933 | 13.19 | |||
| 11 | A1 | 711 | 673 | 1.64 | |||
| 12 | A1 | 362 | 342 | 0.01 | |||
| 13 | A2 | 3245 | 3072 | 0.00 | |||
| 14 | A2 | 3133 | 2965 | 0.00 | |||
| 15 | A2 | 1536 | 1454 | 0.00 | |||
| 16 | A2 | 1223 | 1157 | 0.00 | |||
| 17 | A2 | 1098 | 1039 | 0.00 | |||
| 18 | A2 | 930 | 880 | 0.00 | |||
| 19 | A2 | 340 | 322 | 0.00 | |||
| 20 | A2 | 226 | 214 | 0.00 | |||
| 21 | B1 | 3167 | 2997 | 18.19 | |||
| 22 | B1 | 3136 | 2968 | 55.97 | |||
| 23 | B1 | 1553 | 1470 | 5.75 | |||
| 24 | B1 | 1518 | 1436 | 3.55 | |||
| 25 | B1 | 1211 | 1146 | 5.23 | |||
| 26 | B1 | 1114 | 1054 | 0.93 | |||
| 27 | B1 | 898 | 850 | 5.93 | |||
| 28 | B1 | 404 | 382 | 1.04 | |||
| 29 | B1 | 251 | 238 | 0.01 | |||
| 30 | B2 | 3257 | 3083 | 23.75 | |||
| 31 | B2 | 3145 | 2977 | 15.31 | |||
| 32 | B2 | 3060 | 2896 | 28.33 | |||
| 33 | B2 | 1549 | 1466 | 4.43 | |||
| 34 | B2 | 1469 | 1391 | 8.45 | |||
| 35 | B2 | 1371 | 1297 | 0.37 | |||
| 36 | B2 | 1000 | 946 | 0.59 | |||
| 37 | B2 | 983 | 931 | 0.45 | |||
| 38 | B2 | 814 | 770 | 0.06 | |||
| 39 | B2 | 370 | 350 | 0.73 |
| A | B | C |
|---|---|---|
| 0.20521 | 0.17309 | 0.12695 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.150 |
| C2 | 0.756 | 0.000 | -1.154 |
| C3 | -0.756 | 0.000 | -1.154 |
| C4 | 0.000 | 1.275 | 0.971 |
| C5 | 0.000 | -1.275 | 0.971 |
| H6 | 1.266 | 0.913 | -1.454 |
| H7 | 1.266 | -0.913 | -1.454 |
| H8 | -1.266 | -0.913 | -1.454 |
| H9 | -1.266 | 0.913 | -1.454 |
| H10 | -0.888 | 1.326 | 1.615 |
| H11 | -0.888 | -1.326 | 1.615 |
| H12 | 0.888 | -1.326 | 1.615 |
| H13 | 0.888 | 1.326 | 1.615 |
| H14 | 0.000 | 2.162 | 0.326 |
| H15 | 0.000 | -2.162 | 0.326 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5069 | 1.5069 | 1.5163 | 1.5163 | 2.2381 | 2.2381 | 2.2381 | 2.2381 | 2.1665 | 2.1665 | 2.1665 | 2.1665 | 2.1690 | 2.1690 | C2 | 1.5069 | 1.5113 | 2.5905 | 2.5905 | 1.0883 | 1.0883 | 2.2387 | 2.2387 | 3.4824 | 3.4824 | 3.0729 | 3.0729 | 2.7265 | 2.7265 | C3 | 1.5069 | 1.5113 | 2.5905 | 2.5905 | 2.2387 | 2.2387 | 1.0883 | 1.0883 | 3.0729 | 3.0729 | 3.4824 | 3.4824 | 2.7265 | 2.7265 | C4 | 1.5163 | 2.5905 | 2.5905 | 2.5496 | 2.7594 | 3.5028 | 3.5028 | 2.7594 | 1.0984 | 2.8225 | 2.8225 | 1.0984 | 1.0969 | 3.4967 | C5 | 1.5163 | 2.5905 | 2.5905 | 2.5496 | 3.5028 | 2.7594 | 2.7594 | 3.5028 | 2.8225 | 1.0984 | 1.0984 | 2.8225 | 3.4967 | 1.0969 | H6 | 2.2381 | 1.0883 | 2.2387 | 2.7594 | 3.5028 | 1.8260 | 3.1222 | 2.5326 | 3.7725 | 4.3673 | 3.8177 | 3.1198 | 2.5160 | 3.7717 | H7 | 2.2381 | 1.0883 | 2.2387 | 3.5028 | 2.7594 | 1.8260 | 2.5326 | 3.1222 | 4.3673 | 3.7725 | 3.1198 | 3.8177 | 3.7717 | 2.5160 | H8 | 2.2381 | 2.2387 | 1.0883 | 3.5028 | 2.7594 | 3.1222 | 2.5326 | 1.8260 | 3.8177 | 3.1198 | 3.7725 | 4.3673 | 3.7717 | 2.5160 | H9 | 2.2381 | 2.2387 | 1.0883 | 2.7594 | 3.5028 | 2.5326 | 3.1222 | 1.8260 | 3.1198 | 3.8177 | 4.3673 | 3.7725 | 2.5160 | 3.7717 | H10 | 2.1665 | 3.4824 | 3.0729 | 1.0984 | 2.8225 | 3.7725 | 4.3673 | 3.8177 | 3.1198 | 2.6514 | 3.1914 | 1.7763 | 1.7750 | 3.8229 | H11 | 2.1665 | 3.4824 | 3.0729 | 2.8225 | 1.0984 | 4.3673 | 3.7725 | 3.1198 | 3.8177 | 2.6514 | 1.7763 | 3.1914 | 3.8229 | 1.7750 | H12 | 2.1665 | 3.0729 | 3.4824 | 2.8225 | 1.0984 | 3.8177 | 3.1198 | 3.7725 | 4.3673 | 3.1914 | 1.7763 | 2.6514 | 3.8229 | 1.7750 | H13 | 2.1665 | 3.0729 | 3.4824 | 1.0984 | 2.8225 | 3.1198 | 3.8177 | 4.3673 | 3.7725 | 1.7763 | 3.1914 | 2.6514 | 1.7750 | 3.8229 | H14 | 2.1690 | 2.7265 | 2.7265 | 1.0969 | 3.4967 | 2.5160 | 3.7717 | 3.7717 | 2.5160 | 1.7750 | 3.8229 | 3.8229 | 1.7750 | 4.3237 | H15 | 2.1690 | 2.7265 | 2.7265 | 3.4967 | 1.0969 | 3.7717 | 2.5160 | 2.5160 | 3.7717 | 3.8229 | 1.7750 | 1.7750 | 3.8229 | 4.3237 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.903 | C1 | C2 | H6 | 118.284 | |
| C1 | C2 | H7 | 118.284 | C1 | C3 | C2 | 59.903 | |
| C1 | C3 | H8 | 118.284 | C1 | C3 | H9 | 118.284 | |
| C1 | C4 | H10 | 110.891 | C1 | C4 | H13 | 110.891 | |
| C1 | C4 | H14 | 111.188 | C1 | C5 | H11 | 110.891 | |
| C1 | C5 | H12 | 110.891 | C1 | C5 | H15 | 111.188 | |
| C2 | C1 | C3 | 60.194 | C2 | C1 | C4 | 117.935 | |
| C2 | C1 | C5 | 117.935 | C2 | C3 | H8 | 117.983 | |
| C2 | C3 | H9 | 117.983 | C3 | C1 | C4 | 117.935 | |
| C3 | C1 | C5 | 117.935 | C3 | C2 | H6 | 117.983 | |
| C3 | C2 | H7 | 117.983 | C4 | C1 | C5 | 114.431 | |
| H6 | C2 | H7 | 114.057 | H8 | C3 | H9 | 114.057 | |
| H10 | C4 | H13 | 107.912 | H10 | C4 | H14 | 107.910 | |
| H11 | C5 | H12 | 107.912 | H11 | C5 | H15 | 107.910 | |
| H12 | C5 | H15 | 107.910 | H13 | C4 | H14 | 107.910 |
Electronic state