| |
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 | -192.605014 |
| Energy at 298.15K | -192.612106 |
| HF Energy | -191.962076 |
| Nuclear repulsion energy | 124.414499 |
| 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 | 3889 | 3696 | 32.70 | |||
| 2 | A | 3296 | 3132 | 9.47 | |||
| 3 | A | 3281 | 3118 | 2.25 | |||
| 4 | A | 3191 | 3032 | 4.50 | |||
| 5 | A | 3181 | 3022 | 9.45 | |||
| 6 | A | 3169 | 3011 | 29.64 | |||
| 7 | A | 1533 | 1457 | 15.77 | |||
| 8 | A | 1473 | 1400 | 2.69 | |||
| 9 | A | 1439 | 1368 | 5.54 | |||
| 10 | A | 1330 | 1264 | 72.09 | |||
| 11 | A | 1260 | 1197 | 45.13 | |||
| 12 | A | 1216 | 1155 | 1.34 | |||
| 13 | A | 1214 | 1154 | 9.52 | |||
| 14 | A | 1148 | 1091 | 0.68 | |||
| 15 | A | 1083 | 1029 | 4.34 | |||
| 16 | A | 1068 | 1015 | 22.08 | |||
| 17 | A | 1015 | 964 | 11.67 | |||
| 18 | A | 955 | 908 | 26.34 | |||
| 19 | A | 857 | 815 | 9.10 | |||
| 20 | A | 839 | 798 | 6.46 | |||
| 21 | A | 777 | 738 | 3.44 | |||
| 22 | A | 425 | 403 | 42.67 | |||
| 23 | A | 416 | 395 | 3.36 | |||
| 24 | A | 364 | 346 | 88.07 |
| A | B | C |
|---|---|---|
| 0.55624 | 0.23186 | 0.19976 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.237 | -0.019 | 0.488 |
| C2 | 0.907 | -0.743 | -0.142 |
| C3 | 0.879 | 0.777 | -0.136 |
| O4 | -1.458 | -0.113 | -0.194 |
| H5 | -0.306 | -0.027 | 1.574 |
| H6 | 1.619 | -1.250 | 0.498 |
| H7 | 0.688 | -1.226 | -1.086 |
| H8 | 1.569 | 1.303 | 0.514 |
| H9 | 0.656 | 1.259 | -1.080 |
| H10 | -1.863 | 0.755 | -0.130 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4936 | 1.5061 | 1.4010 | 1.0886 | 2.2279 | 2.1888 | 2.2386 | 2.2112 | 1.9038 | C2 | 1.4936 | 1.5200 | 2.4479 | 2.2204 | 1.0834 | 1.0833 | 2.2481 | 2.2253 | 3.1497 | C3 | 1.5061 | 1.5200 | 2.5013 | 2.2302 | 2.2489 | 2.2254 | 1.0840 | 1.0840 | 2.7427 | O4 | 1.4010 | 2.4479 | 2.5013 | 2.1118 | 3.3526 | 2.5764 | 3.4159 | 2.6711 | 0.9604 | H5 | 1.0886 | 2.2204 | 2.2302 | 2.1118 | 2.5225 | 3.0829 | 2.5315 | 3.1023 | 2.4372 | H6 | 2.2279 | 1.0834 | 2.2489 | 3.3526 | 2.5225 | 1.8380 | 2.5535 | 3.1169 | 4.0675 | H7 | 2.1888 | 1.0833 | 2.2254 | 2.5764 | 3.0829 | 1.8380 | 3.1201 | 2.4854 | 3.3686 | H8 | 2.2386 | 2.2481 | 1.0840 | 3.4159 | 2.5315 | 2.5535 | 3.1201 | 1.8382 | 3.5353 | H9 | 2.2112 | 2.2253 | 1.0840 | 2.6711 | 3.1023 | 3.1169 | 2.4854 | 1.8382 | 2.7393 | H10 | 1.9038 | 3.1497 | 2.7427 | 0.9604 | 2.4372 | 4.0675 | 3.3686 | 3.5353 | 2.7393 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.962 | C1 | C2 | H6 | 118.798 | |
| C1 | C2 | H7 | 115.367 | C1 | C3 | C2 | 59.149 | |
| C1 | C3 | H8 | 118.695 | C1 | C3 | H9 | 116.288 | |
| C1 | O4 | H10 | 105.946 | C2 | C1 | C3 | 60.890 | |
| C2 | C1 | O4 | 115.452 | C2 | C1 | H5 | 117.756 | |
| C2 | C3 | H8 | 118.423 | C2 | C3 | H9 | 116.421 | |
| C3 | C1 | O4 | 118.679 | C3 | C1 | H5 | 117.629 | |
| C3 | C2 | H6 | 118.533 | C3 | C2 | H7 | 116.481 | |
| O4 | C1 | H5 | 115.469 | H6 | C2 | H7 | 116.056 | |
| H8 | C3 | H9 | 115.963 |