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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 | -192.526298 |
| Energy at 298.15K | -192.533310 |
| HF Energy | -191.905164 |
| Nuclear repulsion energy | 123.861108 |
| 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 | 3713 | 3572 | ||||
| 2 | A | 3253 | 3130 | ||||
| 3 | A | 3238 | 3115 | ||||
| 4 | A | 3164 | 3044 | ||||
| 5 | A | 3153 | 3033 | ||||
| 6 | A | 3129 | 3011 | ||||
| 7 | A | 1550 | 1491 | ||||
| 8 | A | 1492 | 1435 | ||||
| 9 | A | 1451 | 1396 | ||||
| 10 | A | 1335 | 1284 | ||||
| 11 | A | 1257 | 1209 | ||||
| 12 | A | 1220 | 1174 | ||||
| 13 | A | 1210 | 1165 | ||||
| 14 | A | 1156 | 1112 | ||||
| 15 | A | 1096 | 1054 | ||||
| 16 | A | 1086 | 1045 | ||||
| 17 | A | 1009 | 971 | ||||
| 18 | A | 957 | 921 | ||||
| 19 | A | 856 | 823 | ||||
| 20 | A | 836 | 804 | ||||
| 21 | A | 775 | 746 | ||||
| 22 | A | 414 | 398 | ||||
| 23 | A | 408 | 393 | ||||
| 24 | A | 335 | 323 |
| A | B | C |
|---|---|---|
| 0.55445 | 0.22924 | 0.19775 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.236 | -0.014 | 0.487 |
| C2 | 0.912 | -0.743 | -0.138 |
| C3 | 0.886 | 0.775 | -0.139 |
| O4 | -1.464 | -0.114 | -0.199 |
| H5 | -0.313 | -0.020 | 1.578 |
| H6 | 1.621 | -1.258 | 0.509 |
| H7 | 0.700 | -1.242 | -1.081 |
| H8 | 1.576 | 1.314 | 0.510 |
| H9 | 0.669 | 1.264 | -1.087 |
| H10 | -1.914 | 0.745 | -0.102 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4958 | 1.5079 | 1.4106 | 1.0938 | 2.2342 | 2.2003 | 2.2467 | 2.2205 | 1.9342 | C2 | 1.4958 | 1.5188 | 2.4585 | 2.2288 | 1.0888 | 1.0881 | 2.2565 | 2.2340 | 3.1940 | C3 | 1.5079 | 1.5188 | 2.5136 | 2.2401 | 2.2564 | 2.2348 | 1.0894 | 1.0890 | 2.8012 | O4 | 1.4106 | 2.4585 | 2.5136 | 2.1192 | 3.3653 | 2.5949 | 3.4329 | 2.6901 | 0.9742 | H5 | 1.0938 | 2.2288 | 2.2401 | 2.1192 | 2.5330 | 3.0971 | 2.5475 | 3.1170 | 2.4430 | H6 | 2.2342 | 1.0888 | 2.2564 | 3.3653 | 2.5330 | 1.8375 | 2.5716 | 3.1327 | 4.1084 | H7 | 2.2003 | 1.0881 | 2.2348 | 2.5949 | 3.0971 | 1.8375 | 3.1359 | 2.5070 | 3.4266 | H8 | 2.2467 | 2.2565 | 1.0894 | 3.4329 | 2.5475 | 2.5716 | 3.1359 | 1.8376 | 3.5894 | H9 | 2.2205 | 2.2340 | 1.0890 | 2.6901 | 3.1170 | 3.1327 | 2.5070 | 1.8376 | 2.8132 | H10 | 1.9342 | 3.1940 | 2.8012 | 0.9742 | 2.4430 | 4.1084 | 3.4266 | 3.5894 | 2.8132 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.022 | C1 | C2 | H6 | 118.793 | |
| C1 | C2 | H7 | 115.861 | C1 | C3 | C2 | 59.233 | |
| C1 | C3 | H8 | 118.885 | C1 | C3 | H9 | 116.610 | |
| C1 | O4 | H10 | 106.976 | C2 | C1 | C3 | 60.744 | |
| C2 | C1 | O4 | 115.502 | C2 | C1 | H5 | 117.955 | |
| C2 | C3 | H8 | 118.889 | C2 | C3 | H9 | 116.931 | |
| C3 | C1 | O4 | 118.881 | C3 | C1 | H5 | 117.988 | |
| C3 | C2 | H6 | 118.924 | C3 | C2 | H7 | 117.061 | |
| O4 | C1 | H5 | 115.015 | H6 | C2 | H7 | 115.145 | |
| H8 | C3 | H9 | 115.037 |