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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -192.733946 |
| Energy at 298.15K | -192.740949 |
| HF Energy | -191.984483 |
| Nuclear repulsion energy | 124.693250 |
| 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 | 3844 | 3650 | 36.91 | |||
| 2 | A | 3299 | 3132 | 5.55 | |||
| 3 | A | 3284 | 3119 | 1.59 | |||
| 4 | A | 3196 | 3034 | 4.01 | |||
| 5 | A | 3186 | 3026 | 8.51 | |||
| 6 | A | 3177 | 3017 | 23.05 | |||
| 7 | A | 1520 | 1443 | 15.92 | |||
| 8 | A | 1465 | 1391 | 2.34 | |||
| 9 | A | 1429 | 1356 | 8.15 | |||
| 10 | A | 1308 | 1242 | 60.04 | |||
| 11 | A | 1249 | 1186 | 60.09 | |||
| 12 | A | 1203 | 1143 | 0.77 | |||
| 13 | A | 1201 | 1141 | 8.59 | |||
| 14 | A | 1138 | 1081 | 1.03 | |||
| 15 | A | 1065 | 1012 | 1.86 | |||
| 16 | A | 1044 | 991 | 25.30 | |||
| 17 | A | 1005 | 954 | 10.59 | |||
| 18 | A | 947 | 900 | 24.55 | |||
| 19 | A | 847 | 805 | 9.77 | |||
| 20 | A | 829 | 787 | 6.52 | |||
| 21 | A | 763 | 724 | 3.30 | |||
| 22 | A | 412 | 391 | 21.08 | |||
| 23 | A | 407 | 387 | 3.57 | |||
| 24 | A | 322 | 305 | 102.73 |
| A | B | C |
|---|---|---|
| 0.56077 | 0.23235 | 0.20028 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.234 | -0.014 | 0.484 |
| C2 | 0.906 | -0.742 | -0.138 |
| C3 | 0.881 | 0.773 | -0.138 |
| O4 | -1.455 | -0.112 | -0.195 |
| H5 | -0.303 | -0.021 | 1.565 |
| H6 | 1.609 | -1.246 | 0.505 |
| H7 | 0.691 | -1.226 | -1.077 |
| H8 | 1.565 | 1.300 | 0.509 |
| H9 | 0.661 | 1.250 | -1.080 |
| H10 | -1.896 | 0.739 | -0.111 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4884 | 1.5001 | 1.4005 | 1.0829 | 2.2167 | 2.1825 | 2.2282 | 2.2017 | 1.9188 | C2 | 1.4884 | 1.5153 | 2.4436 | 2.2091 | 1.0782 | 1.0784 | 2.2411 | 2.2165 | 3.1684 | C3 | 1.5001 | 1.5153 | 2.4987 | 2.2203 | 2.2409 | 2.2177 | 1.0789 | 1.0789 | 2.7769 | O4 | 1.4005 | 2.4436 | 2.4987 | 2.1058 | 3.3409 | 2.5738 | 3.4075 | 2.6676 | 0.9620 | H5 | 1.0829 | 2.2091 | 2.2203 | 2.1058 | 2.5056 | 3.0696 | 2.5191 | 3.0888 | 2.4337 | H6 | 2.2167 | 1.0782 | 2.2409 | 3.3409 | 2.5056 | 1.8293 | 2.5465 | 3.1050 | 4.0742 | H7 | 2.1825 | 1.0784 | 2.2177 | 2.5738 | 3.0696 | 1.8293 | 3.1087 | 2.4762 | 3.3891 | H8 | 2.2282 | 2.2411 | 1.0789 | 3.4075 | 2.5191 | 2.5465 | 3.1087 | 1.8296 | 3.5604 | H9 | 2.2017 | 2.2165 | 1.0789 | 2.6676 | 3.0888 | 3.1050 | 2.4762 | 1.8296 | 2.7818 | H10 | 1.9188 | 3.1684 | 2.7769 | 0.9620 | 2.4337 | 4.0742 | 3.3891 | 3.5604 | 2.7818 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.917 | C1 | C2 | H6 | 118.589 | |
| C1 | C2 | H7 | 115.560 | C1 | C3 | C2 | 59.150 | |
| C1 | C3 | H8 | 118.618 | C1 | C3 | H9 | 116.272 | |
| C1 | O4 | H10 | 107.157 | C2 | C1 | C3 | 60.933 | |
| C2 | C1 | O4 | 115.493 | C2 | C1 | H5 | 117.569 | |
| C2 | C3 | H8 | 118.543 | C2 | C3 | H9 | 116.378 | |
| C3 | C1 | O4 | 118.915 | C3 | C1 | H5 | 117.628 | |
| C3 | C2 | H6 | 118.572 | C3 | C2 | H7 | 116.517 | |
| O4 | C1 | H5 | 115.381 | H6 | C2 | H7 | 116.036 | |
| H8 | C3 | H9 | 115.972 |