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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.908909 |
| Energy at 298.15K | |
| HF Energy | -153.472164 |
| Nuclear repulsion energy | 73.833046 |
| 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' | 3198 | 3039 | 17.49 | |||
| 2 | A' | 3097 | 2943 | 11.87 | |||
| 3 | A' | 3022 | 2872 | 23.73 | |||
| 4 | A' | 1501 | 1426 | 4.65 | |||
| 5 | A' | 1429 | 1358 | 29.59 | |||
| 6 | A' | 1402 | 1333 | 6.89 | |||
| 7 | A' | 1373 | 1305 | 3.63 | |||
| 8 | A' | 1119 | 1064 | 13.69 | |||
| 9 | A' | 1100 | 1045 | 8.08 | |||
| 10 | A' | 912 | 867 | 0.17 | |||
| 11 | A' | 428 | 407 | 5.43 | |||
| 12 | A" | 3207 | 3048 | 16.43 | |||
| 13 | A" | 3068 | 2916 | 10.34 | |||
| 14 | A" | 1487 | 1413 | 4.00 | |||
| 15 | A" | 1265 | 1202 | 0.58 | |||
| 16 | A" | 856 | 813 | 0.00 | |||
| 17 | A" | 260 | 247 | 4.43 | |||
| 18 | A" | 427i | 406i | 34.26 |
| A | B | C |
|---|---|---|
| 1.29672 | 0.31846 | 0.28275 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.050 | -0.584 | 0.000 |
| C2 | 0.000 | 0.521 | 0.000 |
| O3 | -1.308 | 0.074 | 0.000 |
| H4 | 2.067 | -0.160 | 0.000 |
| H5 | 0.936 | -1.219 | 0.891 |
| H6 | 0.936 | -1.219 | -0.891 |
| H7 | 0.113 | 1.191 | 0.878 |
| H8 | 0.113 | 1.191 | -0.878 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5240 | 2.4478 | 1.1018 | 1.1006 | 1.1006 | 2.1905 | 2.1905 | C2 | 1.5240 | 1.3823 | 2.1764 | 2.1676 | 2.1676 | 1.1103 | 1.1103 | O3 | 2.4478 | 1.3823 | 3.3831 | 2.7390 | 2.7390 | 2.0092 | 2.0092 | H4 | 1.1018 | 2.1764 | 3.3831 | 1.7874 | 1.7874 | 2.5329 | 2.5329 | H5 | 1.1006 | 2.1676 | 2.7390 | 1.7874 | 1.7830 | 2.5465 | 3.1011 | H6 | 1.1006 | 2.1676 | 2.7390 | 1.7874 | 1.7830 | 3.1011 | 2.5465 | H7 | 2.1905 | 1.1103 | 2.0092 | 2.5329 | 2.5465 | 3.1011 | 1.7566 | H8 | 2.1905 | 1.1103 | 2.0092 | 2.5329 | 3.1011 | 2.5465 | 1.7566 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.674 | C1 | C2 | H7 | 111.550 | |
| C1 | C2 | H8 | 111.550 | C2 | C1 | H4 | 110.940 | |
| C2 | C1 | H5 | 110.316 | C2 | C1 | H6 | 110.316 | |
| O3 | C2 | H7 | 106.928 | O3 | C2 | H8 | 106.928 | |
| H4 | C1 | H5 | 108.500 | H4 | C1 | H6 | 108.500 | |
| H5 | C1 | H6 | 108.194 | H7 | C2 | H8 | 104.572 |