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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 | -230.565026 |
| Energy at 298.15K | -230.572347 |
| HF Energy | -229.834198 |
| Nuclear repulsion energy | 174.539715 |
| 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 | 3289 | 3125 | 6.93 | |||
| 2 | A | 3262 | 3100 | 2.50 | |||
| 3 | A | 3185 | 3027 | 28.95 | |||
| 4 | A | 3143 | 2987 | 20.40 | |||
| 5 | A | 3084 | 2930 | 49.06 | |||
| 6 | A | 3072 | 2919 | 35.29 | |||
| 7 | A | 1662 | 1580 | 44.87 | |||
| 8 | A | 1550 | 1473 | 1.42 | |||
| 9 | A | 1529 | 1453 | 1.22 | |||
| 10 | A | 1427 | 1356 | 1.88 | |||
| 11 | A | 1353 | 1286 | 2.90 | |||
| 12 | A | 1320 | 1255 | 7.63 | |||
| 13 | A | 1265 | 1202 | 14.15 | |||
| 14 | A | 1237 | 1176 | 20.66 | |||
| 15 | A | 1177 | 1119 | 62.83 | |||
| 16 | A | 1112 | 1057 | 21.57 | |||
| 17 | A | 1089 | 1035 | 21.67 | |||
| 18 | A | 1031 | 980 | 8.23 | |||
| 19 | A | 969 | 921 | 14.60 | |||
| 20 | A | 962 | 915 | 31.90 | |||
| 21 | A | 895 | 850 | 6.15 | |||
| 22 | A | 870 | 826 | 7.21 | |||
| 23 | A | 841 | 799 | 7.05 | |||
| 24 | A | 714 | 679 | 44.42 | |||
| 25 | A | 660 | 627 | 1.08 | |||
| 26 | A | 458 | 436 | 25.53 | |||
| 27 | A | 188 | 179 | 1.86 |
| A | B | C |
|---|---|---|
| 0.27253 | 0.25956 | 0.14198 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.748 | 2.202 | 0.070 |
| C2 | 0.411 | 1.175 | 0.039 |
| H3 | 2.276 | 0.011 | 0.012 |
| C4 | 1.195 | 0.090 | 0.005 |
| O5 | 0.550 | -1.110 | -0.056 |
| H6 | -1.489 | 1.021 | -1.001 |
| H7 | -1.650 | 1.121 | 0.754 |
| C8 | -1.027 | 0.724 | -0.053 |
| H9 | -1.376 | -1.359 | -0.732 |
| H10 | -1.198 | -1.186 | 1.031 |
| C11 | -0.865 | -0.810 | 0.060 |
| H1 | C2 | H3 | C4 | O5 | H6 | H7 | C8 | H9 | H10 | C11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0814 | 2.6715 | 2.1595 | 3.3207 | 2.7469 | 2.7178 | 2.3135 | 4.2232 | 4.0241 | 3.4169 | C2 | 1.0814 | 2.1982 | 1.3390 | 2.2916 | 2.1717 | 2.1818 | 1.5101 | 3.1952 | 3.0247 | 2.3599 | H3 | 2.6715 | 2.1982 | 1.0831 | 2.0592 | 4.0273 | 4.1462 | 3.3793 | 3.9704 | 3.8129 | 3.2464 | C4 | 2.1595 | 1.3390 | 1.0831 | 1.3646 | 3.0141 | 3.1174 | 2.3117 | 3.0422 | 2.9003 | 2.2492 | O5 | 3.3207 | 2.2916 | 2.0592 | 1.3646 | 3.0975 | 3.2363 | 2.4187 | 2.0561 | 2.0596 | 1.4509 | H6 | 2.7469 | 2.1717 | 4.0273 | 3.0141 | 3.0975 | 1.7652 | 1.0958 | 2.3982 | 3.0146 | 2.2067 | H7 | 2.7178 | 2.1818 | 4.1462 | 3.1174 | 3.2363 | 1.7652 | 1.0941 | 2.9044 | 2.3677 | 2.1971 | C8 | 2.3135 | 1.5101 | 3.3793 | 2.3117 | 2.4187 | 1.0958 | 1.0941 | 2.2182 | 2.2028 | 1.5464 | H9 | 4.2232 | 3.1952 | 3.9704 | 3.0422 | 2.0561 | 2.3982 | 2.9044 | 2.2182 | 1.7805 | 1.0909 | H10 | 4.0241 | 3.0247 | 3.8129 | 2.9003 | 2.0596 | 3.0146 | 2.3677 | 2.2028 | 1.7805 | 1.0933 | C11 | 3.4169 | 2.3599 | 3.2464 | 2.2492 | 1.4509 | 2.2067 | 2.1971 | 1.5464 | 1.0909 | 1.0933 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.976 | H1 | C2 | C8 | 125.625 | |
| C2 | C4 | H3 | 130.043 | C2 | C4 | O5 | 115.898 | |
| C2 | C8 | H6 | 111.910 | C2 | C8 | H7 | 112.840 | |
| C2 | C8 | C11 | 101.076 | H3 | C4 | O5 | 114.058 | |
| C4 | C2 | C8 | 108.310 | C4 | O5 | C11 | 105.999 | |
| O5 | C11 | C8 | 107.559 | O5 | C11 | H9 | 107.128 | |
| O5 | C11 | H10 | 107.264 | H6 | C8 | H7 | 107.429 | |
| H6 | C8 | C11 | 112.143 | H7 | C8 | C11 | 111.482 | |
| C8 | C11 | H9 | 113.387 | C8 | C11 | H10 | 111.983 | |
| H9 | C11 | H10 | 109.209 |