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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -192.568212 |
| Energy at 298.15K | -192.575284 |
| HF Energy | -191.927924 |
| Nuclear repulsion energy | 124.348286 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3937 | 3664 | 32.20 | |||
| 2 | A | 3340 | 3108 | 11.95 | |||
| 3 | A | 3325 | 3094 | 2.81 | |||
| 4 | A | 3245 | 3019 | 6.66 | |||
| 5 | A | 3234 | 3009 | 14.54 | |||
| 6 | A | 3229 | 3004 | 22.84 | |||
| 7 | A | 1573 | 1463 | 14.39 | |||
| 8 | A | 1512 | 1407 | 1.18 | |||
| 9 | A | 1460 | 1359 | 16.33 | |||
| 10 | A | 1328 | 1235 | 66.80 | |||
| 11 | A | 1275 | 1186 | 54.70 | |||
| 12 | A | 1237 | 1151 | 0.45 | |||
| 13 | A | 1225 | 1140 | 5.40 | |||
| 14 | A | 1175 | 1094 | 1.32 | |||
| 15 | A | 1120 | 1042 | 3.37 | |||
| 16 | A | 1109 | 1032 | 18.14 | |||
| 17 | A | 1025 | 954 | 11.77 | |||
| 18 | A | 973 | 906 | 28.21 | |||
| 19 | A | 871 | 810 | 10.83 | |||
| 20 | A | 848 | 789 | 9.47 | |||
| 21 | A | 785 | 730 | 4.80 | |||
| 22 | A | 423 | 393 | 17.31 | |||
| 23 | A | 417 | 388 | 8.79 | |||
| 24 | A | 330 | 307 | 128.12 |
| A | B | C |
|---|---|---|
| 0.55904 | 0.23052 | 0.19876 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.233 | -0.016 | 0.485 |
| C2 | 0.910 | -0.742 | -0.139 |
| C3 | 0.884 | 0.775 | -0.136 |
| O4 | -1.461 | -0.112 | -0.196 |
| H5 | -0.313 | -0.026 | 1.565 |
| H6 | 1.613 | -1.249 | 0.504 |
| H7 | 0.704 | -1.232 | -1.079 |
| H8 | 1.565 | 1.304 | 0.514 |
| H9 | 0.671 | 1.261 | -1.077 |
| H10 | -1.914 | 0.733 | -0.118 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4912 | 1.5032 | 1.4070 | 1.0834 | 2.2204 | 2.1913 | 2.2315 | 2.2113 | 1.9357 | C2 | 1.4912 | 1.5169 | 2.4541 | 2.2164 | 1.0796 | 1.0795 | 2.2453 | 2.2242 | 3.1856 | C3 | 1.5032 | 1.5169 | 2.5075 | 2.2287 | 2.2445 | 2.2247 | 1.0802 | 1.0801 | 2.7977 | O4 | 1.4070 | 2.4541 | 2.5075 | 2.1044 | 3.3519 | 2.5927 | 3.4157 | 2.6849 | 0.9612 | H5 | 1.0834 | 2.2164 | 2.2287 | 2.1044 | 2.5160 | 3.0787 | 2.5300 | 3.0995 | 2.4437 | H6 | 2.2204 | 1.0796 | 2.2445 | 3.3519 | 2.5160 | 1.8254 | 2.5534 | 3.1122 | 4.0930 | H7 | 2.1913 | 1.0795 | 2.2247 | 2.5927 | 3.0787 | 1.8254 | 3.1161 | 2.4933 | 3.4112 | H8 | 2.2315 | 2.2453 | 1.0802 | 3.4157 | 2.5300 | 2.5534 | 3.1161 | 1.8252 | 3.5816 | H9 | 2.2113 | 2.2242 | 1.0801 | 2.6849 | 3.0995 | 3.1122 | 2.4933 | 1.8252 | 2.8076 | H10 | 1.9357 | 3.1856 | 2.7977 | 0.9612 | 2.4437 | 4.0930 | 3.4112 | 3.5816 | 2.8076 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.955 | C1 | C2 | H6 | 118.591 | |
| C1 | C2 | H7 | 116.032 | C1 | C3 | C2 | 59.173 | |
| C1 | C3 | H8 | 118.570 | C1 | C3 | H9 | 116.792 | |
| C1 | O4 | H10 | 108.166 | C2 | C1 | C3 | 60.872 | |
| C2 | C1 | O4 | 115.690 | C2 | C1 | H5 | 117.970 | |
| C2 | C3 | H8 | 118.693 | C2 | C3 | H9 | 116.837 | |
| C3 | C1 | O4 | 118.962 | C3 | C1 | H5 | 118.097 | |
| C3 | C2 | H6 | 118.663 | C3 | C2 | H7 | 116.920 | |
| O4 | C1 | H5 | 114.729 | H6 | C2 | H7 | 115.438 | |
| H8 | C3 | H9 | 115.314 |