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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 | -24.058069 |
| Energy at 298.15K | -24.065484 |
| HF Energy | -23.629859 |
| Nuclear repulsion energy | 55.558205 |
| 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' | 3176 | 3015 | 0.00 | |||
| 2 | A' | 3061 | 2906 | 0.00 | |||
| 3 | A' | 1493 | 1417 | 0.00 | |||
| 4 | A' | 1283 | 1218 | 0.00 | |||
| 5 | A' | 591 | 561 | 0.00 | |||
| 6 | A' | 515 | 489 | 0.00 | |||
| 7 | A" | 3147 | 2988 | 71.84 | |||
| 8 | A" | 1496 | 1420 | 13.72 | |||
| 9 | A" | 731 | 694 | 98.26 | |||
| 10 | A" | 184 | 175 | 7.47 | |||
| 11 | A" | 50 | 48 | 0.00 | |||
| 12 | E' | 3176 | 3016 | 41.07 | |||
| 12 | E' | 3176 | 3016 | 41.07 | |||
| 13 | E' | 3060 | 2905 | 13.44 | |||
| 13 | E' | 3060 | 2905 | 13.44 | |||
| 14 | E' | 1492 | 1416 | 3.72 | |||
| 14 | E' | 1492 | 1416 | 3.72 | |||
| 15 | E' | 1277 | 1213 | 60.77 | |||
| 15 | E' | 1277 | 1213 | 60.77 | |||
| 16 | E' | 771 | 732 | 160.63 | |||
| 16 | E' | 771 | 732 | 160.63 | |||
| 17 | E' | 648 | 615 | 10.10 | |||
| 17 | E' | 648 | 615 | 10.10 | |||
| 18 | E' | 162 | 153 | 4.57 | |||
| 18 | E' | 162 | 153 | 4.57 | |||
| 19 | E" | 3147 | 2988 | 0.00 | |||
| 19 | E" | 3147 | 2988 | 0.00 | |||
| 20 | E" | 1495 | 1419 | 0.00 | |||
| 20 | E" | 1495 | 1419 | 0.00 | |||
| 21 | E" | 555 | 527 | 0.00 | |||
| 21 | E" | 555 | 527 | 0.00 | |||
| 22 | E" | 33 | 32 | 0.00 | |||
| 22 | E" | 33 | 32 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16283 | 0.16283 | 0.08533 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.980 | 0.000 |
| C3 | -1.714 | -0.990 | 0.000 |
| C4 | 1.714 | -0.990 | 0.000 |
| H5 | -1.014 | 2.419 | 0.000 |
| H6 | -1.588 | -2.087 | 0.000 |
| H7 | 2.602 | -0.331 | 0.000 |
| H8 | 0.540 | 2.368 | 0.886 |
| H9 | 0.540 | 2.368 | -0.886 |
| H10 | -2.320 | -0.716 | 0.886 |
| H11 | -2.320 | -0.716 | -0.886 |
| H12 | 1.781 | -1.651 | 0.886 |
| H13 | 1.781 | -1.651 | -0.886 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9797 | 1.9797 | 1.9797 | 2.6225 | 2.6225 | 2.6225 | 2.5852 | 2.5852 | 2.5852 | 2.5852 | 2.5852 | 2.5852 | C2 | 1.9797 | 3.4290 | 3.4290 | 1.1048 | 4.3660 | 3.4797 | 1.1081 | 1.1081 | 3.6659 | 3.6659 | 4.1403 | 4.1403 | C3 | 1.9797 | 3.4290 | 3.4290 | 3.4797 | 1.1048 | 4.3660 | 4.1403 | 4.1403 | 1.1081 | 1.1081 | 3.6659 | 3.6659 | C4 | 1.9797 | 3.4290 | 3.4290 | 4.3660 | 3.4797 | 1.1048 | 3.6659 | 3.6659 | 4.1403 | 4.1403 | 1.1081 | 1.1081 | H5 | 2.6225 | 1.1048 | 3.4797 | 4.3660 | 4.5424 | 4.5424 | 1.7897 | 1.7897 | 3.5100 | 3.5100 | 5.0160 | 5.0160 | H6 | 2.6225 | 4.3660 | 1.1048 | 3.4797 | 4.5424 | 4.5424 | 5.0160 | 5.0160 | 1.7897 | 1.7897 | 3.5100 | 3.5100 | H7 | 2.6225 | 3.4797 | 4.3660 | 1.1048 | 4.5424 | 4.5424 | 3.5100 | 3.5100 | 5.0160 | 5.0160 | 1.7897 | 1.7897 | H8 | 2.5852 | 1.1081 | 4.1403 | 3.6659 | 1.7897 | 5.0160 | 3.5100 | 1.7728 | 4.2063 | 4.5646 | 4.2063 | 4.5646 | H9 | 2.5852 | 1.1081 | 4.1403 | 3.6659 | 1.7897 | 5.0160 | 3.5100 | 1.7728 | 4.5646 | 4.2063 | 4.5646 | 4.2063 | H10 | 2.5852 | 3.6659 | 1.1081 | 4.1403 | 3.5100 | 1.7897 | 5.0160 | 4.2063 | 4.5646 | 1.7728 | 4.2063 | 4.5646 | H11 | 2.5852 | 3.6659 | 1.1081 | 4.1403 | 3.5100 | 1.7897 | 5.0160 | 4.5646 | 4.2063 | 1.7728 | 4.5646 | 4.2063 | H12 | 2.5852 | 4.1403 | 3.6659 | 1.1081 | 5.0160 | 3.5100 | 1.7897 | 4.2063 | 4.5646 | 4.2063 | 4.5646 | 1.7728 | H13 | 2.5852 | 4.1403 | 3.6659 | 1.1081 | 5.0160 | 3.5100 | 1.7897 | 4.5646 | 4.2063 | 4.5646 | 4.2063 | 1.7728 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.406 | Al1 | C2 | H8 | 110.496 | |
| Al1 | C2 | H9 | 110.496 | Al1 | C3 | H6 | 113.406 | |
| Al1 | C3 | H10 | 110.496 | Al1 | C3 | H11 | 110.496 | |
| Al1 | C4 | H7 | 113.406 | Al1 | C4 | H12 | 110.496 | |
| Al1 | C4 | H13 | 110.496 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.946 | H5 | C2 | H9 | 107.946 | |
| H6 | C3 | H10 | 107.946 | H6 | C3 | H11 | 107.946 | |
| H7 | C4 | H12 | 107.946 | H7 | C4 | H13 | 107.946 | |
| H8 | C2 | H9 | 106.251 | H10 | C3 | H11 | 106.251 | |
| H12 | C4 | H13 | 106.251 |