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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 | C3H | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -361.272264 |
| Energy at 298.15K | -361.279856 |
| HF Energy | -360.754325 |
| Nuclear repulsion energy | 150.527636 |
| 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' | 3171 | 2976 | 0.00 | |||
| 2 | A' | 3077 | 2887 | 0.00 | |||
| 3 | A' | 1513 | 1419 | 0.00 | |||
| 4 | A' | 1325 | 1243 | 0.00 | |||
| 5 | A' | 625 | 586 | 0.00 | |||
| 6 | A' | 527 | 495 | 0.00 | |||
| 7 | A" | 3147 | 2953 | 47.95 | |||
| 8 | A" | 1516 | 1423 | 6.45 | |||
| 9 | A" | 771 | 723 | 126.00 | |||
| 10 | A" | 189 | 177 | 7.72 | |||
| 11 | A" | 47 | 45 | 0.02 | |||
| 12 | E' | 3172 | 2976 | 27.63 | |||
| 12 | E' | 3172 | 2976 | 27.63 | |||
| 13 | E' | 3076 | 2886 | 8.59 | |||
| 13 | E' | 3076 | 2886 | 8.59 | |||
| 14 | E' | 1512 | 1418 | 1.06 | |||
| 14 | E' | 1512 | 1418 | 1.06 | |||
| 15 | E' | 1321 | 1239 | 41.80 | |||
| 15 | E' | 1321 | 1239 | 41.80 | |||
| 16 | E' | 807 | 757 | 168.84 | |||
| 16 | E' | 807 | 757 | 168.84 | |||
| 17 | E' | 664 | 623 | 12.18 | |||
| 17 | E' | 664 | 623 | 12.18 | |||
| 18 | E' | 171 | 161 | 3.72 | |||
| 18 | E' | 171 | 161 | 3.72 | |||
| 19 | E" | 3147 | 2953 | 0.00 | |||
| 19 | E" | 3147 | 2953 | 0.00 | |||
| 20 | E" | 1515 | 1421 | 0.00 | |||
| 20 | E" | 1515 | 1421 | 0.00 | |||
| 21 | E" | 595 | 558 | 0.00 | |||
| 21 | E" | 595 | 558 | 0.00 | |||
| 22 | E" | 31 | 29 | 0.00 | |||
| 22 | E" | 31 | 29 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16468 | 0.16468 | 0.08625 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.968 | 0.000 |
| C3 | -1.705 | -0.984 | 0.000 |
| C4 | 1.705 | -0.984 | 0.000 |
| H5 | -1.007 | 2.399 | 0.000 |
| H6 | -1.575 | -2.071 | 0.000 |
| H7 | 2.581 | -0.328 | 0.000 |
| H8 | 0.528 | 2.365 | 0.877 |
| H9 | 0.528 | 2.365 | -0.877 |
| H10 | -2.312 | -0.725 | 0.877 |
| H11 | -2.312 | -0.725 | -0.877 |
| H12 | 1.784 | -1.640 | 0.877 |
| H13 | 1.784 | -1.640 | -0.877 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9684 | 1.9684 | 1.9684 | 2.6019 | 2.6019 | 2.6019 | 2.5769 | 2.5769 | 2.5769 | 2.5769 | 2.5769 | 2.5769 | C2 | 1.9684 | 3.4094 | 3.4094 | 1.0949 | 4.3358 | 3.4547 | 1.0974 | 1.0974 | 3.6565 | 3.6565 | 4.1195 | 4.1195 | C3 | 1.9684 | 3.4094 | 3.4094 | 3.4547 | 1.0949 | 4.3358 | 4.1195 | 4.1195 | 1.0974 | 1.0974 | 3.6565 | 3.6565 | C4 | 1.9684 | 3.4094 | 3.4094 | 4.3358 | 3.4547 | 1.0949 | 3.6565 | 3.6565 | 4.1195 | 4.1195 | 1.0974 | 1.0974 | H5 | 2.6019 | 1.0949 | 3.4547 | 4.3358 | 4.5066 | 4.5066 | 1.7676 | 1.7676 | 3.4979 | 3.4979 | 4.9870 | 4.9870 | H6 | 2.6019 | 4.3358 | 1.0949 | 3.4547 | 4.5066 | 4.5066 | 4.9870 | 4.9870 | 1.7676 | 1.7676 | 3.4979 | 3.4979 | H7 | 2.6019 | 3.4547 | 4.3358 | 1.0949 | 4.5066 | 4.5066 | 3.4979 | 3.4979 | 4.9870 | 4.9870 | 1.7676 | 1.7676 | H8 | 2.5769 | 1.0974 | 4.1195 | 3.6565 | 1.7676 | 4.9870 | 3.4979 | 1.7531 | 4.1971 | 4.5485 | 4.1971 | 4.5485 | H9 | 2.5769 | 1.0974 | 4.1195 | 3.6565 | 1.7676 | 4.9870 | 3.4979 | 1.7531 | 4.5485 | 4.1971 | 4.5485 | 4.1971 | H10 | 2.5769 | 3.6565 | 1.0974 | 4.1195 | 3.4979 | 1.7676 | 4.9870 | 4.1971 | 4.5485 | 1.7531 | 4.1971 | 4.5485 | H11 | 2.5769 | 3.6565 | 1.0974 | 4.1195 | 3.4979 | 1.7676 | 4.9870 | 4.5485 | 4.1971 | 1.7531 | 4.5485 | 4.1971 | H12 | 2.5769 | 4.1195 | 3.6565 | 1.0974 | 4.9870 | 3.4979 | 1.7676 | 4.1971 | 4.5485 | 4.1971 | 4.5485 | 1.7531 | H13 | 2.5769 | 4.1195 | 3.6565 | 1.0974 | 4.9870 | 3.4979 | 1.7676 | 4.5485 | 4.1971 | 4.5485 | 4.1971 | 1.7531 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.174 | Al1 | C2 | H8 | 111.185 | |
| Al1 | C2 | H9 | 111.185 | Al1 | C3 | H6 | 113.174 | |
| Al1 | C3 | H10 | 111.185 | Al1 | C3 | H11 | 111.185 | |
| Al1 | C4 | H7 | 113.174 | Al1 | C4 | H12 | 111.185 | |
| Al1 | C4 | H13 | 111.185 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.461 | H5 | C2 | H9 | 107.461 | |
| H6 | C3 | H10 | 107.461 | H6 | C3 | H11 | 107.461 | |
| H7 | C4 | H12 | 107.461 | H7 | C4 | H13 | 107.461 | |
| H8 | C2 | H9 | 106.016 | H10 | C3 | H11 | 106.016 | |
| H12 | C4 | H13 | 106.016 |