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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2342.284254 |
| Energy at 298.15K | -2342.291601 |
| Nuclear repulsion energy | 287.706486 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3114 | 2978 | 29.73 | |||
| 2 | A1 | 3027 | 2895 | 15.32 | |||
| 3 | A1 | 1568 | 1500 | 7.46 | |||
| 4 | A1 | 1389 | 1329 | 2.63 | |||
| 5 | A1 | 960 | 919 | 39.60 | |||
| 6 | A1 | 588 | 562 | 1.22 | |||
| 7 | A1 | 254 | 243 | 0.36 | |||
| 8 | A2 | 3114 | 2978 | 0.00 | |||
| 9 | A2 | 1544 | 1477 | 0.00 | |||
| 10 | A2 | 813 | 777 | 0.00 | |||
| 11 | A2 | 175 | 168 | 0.00 | |||
| 12 | E | 3115 | 2979 | 15.50 | |||
| 12 | E | 3115 | 2979 | 15.50 | |||
| 13 | E | 3112 | 2977 | 6.36 | |||
| 13 | E | 3112 | 2977 | 6.36 | |||
| 14 | E | 3028 | 2897 | 15.47 | |||
| 14 | E | 3028 | 2897 | 15.47 | |||
| 15 | E | 1557 | 1489 | 8.98 | |||
| 15 | E | 1557 | 1489 | 8.98 | |||
| 16 | E | 1550 | 1483 | 3.02 | |||
| 16 | E | 1550 | 1483 | 3.02 | |||
| 17 | E | 1368 | 1308 | 0.54 | |||
| 17 | E | 1368 | 1308 | 0.54 | |||
| 18 | E | 959 | 918 | 16.39 | |||
| 18 | E | 959 | 918 | 16.39 | |||
| 19 | E | 847 | 811 | 1.43 | |||
| 19 | E | 847 | 811 | 1.43 | |||
| 20 | E | 614 | 588 | 10.81 | |||
| 20 | E | 614 | 588 | 10.81 | |||
| 21 | E | 235 | 225 | 0.09 | |||
| 21 | E | 235 | 225 | 0.09 | |||
| 22 | E | 183 | 175 | 0.00 | |||
| 22 | E | 183 | 175 | 0.00 |
| A | B | C |
|---|---|---|
| 0.15329 | 0.15329 | 0.11358 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.490 |
| C2 | 0.000 | 1.709 | -0.538 |
| C3 | 1.480 | -0.854 | -0.538 |
| C4 | -1.480 | -0.854 | -0.538 |
| H5 | 0.000 | 1.501 | -1.617 |
| H6 | 1.300 | -0.751 | -1.617 |
| H7 | -1.300 | -0.751 | -1.617 |
| H8 | -0.894 | 2.289 | -0.272 |
| H9 | 2.430 | -0.371 | -0.272 |
| H10 | -1.536 | -1.919 | -0.272 |
| H11 | 0.894 | 2.289 | -0.272 |
| H12 | 1.536 | -1.919 | -0.272 |
| H13 | -2.430 | -0.371 | -0.272 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9936 | 1.9936 | 1.9936 | 2.5869 | 2.5869 | 2.5869 | 2.5733 | 2.5733 | 2.5733 | 2.5733 | 2.5733 | 2.5733 | C2 | 1.9936 | 2.9592 | 2.9592 | 1.0990 | 2.9838 | 2.9838 | 1.0986 | 3.2088 | 3.9480 | 1.0986 | 3.9480 | 3.2088 | C3 | 1.9936 | 2.9592 | 2.9592 | 2.9838 | 1.0990 | 2.9838 | 3.9480 | 1.0986 | 3.2088 | 3.2088 | 1.0986 | 3.9480 | C4 | 1.9936 | 2.9592 | 2.9592 | 2.9838 | 2.9838 | 1.0990 | 3.2088 | 3.9480 | 1.0986 | 3.9480 | 3.2088 | 1.0986 | H5 | 2.5869 | 1.0990 | 2.9838 | 2.9838 | 2.6004 | 2.6004 | 1.7966 | 3.3489 | 3.9830 | 1.7966 | 3.9830 | 3.3489 | H6 | 2.5869 | 2.9838 | 1.0990 | 2.9838 | 2.6004 | 2.6004 | 3.9830 | 1.7966 | 3.3489 | 3.3489 | 1.7966 | 3.9830 | H7 | 2.5869 | 2.9838 | 2.9838 | 1.0990 | 2.6004 | 2.6004 | 3.3489 | 3.9830 | 1.7966 | 3.9830 | 3.3489 | 1.7966 | H8 | 2.5733 | 1.0986 | 3.9480 | 3.2088 | 1.7966 | 3.9830 | 3.3489 | 4.2570 | 4.2570 | 1.7877 | 4.8593 | 3.0716 | H9 | 2.5733 | 3.2088 | 1.0986 | 3.9480 | 3.3489 | 1.7966 | 3.9830 | 4.2570 | 4.2570 | 3.0716 | 1.7877 | 4.8593 | H10 | 2.5733 | 3.9480 | 3.2088 | 1.0986 | 3.9830 | 3.3489 | 1.7966 | 4.2570 | 4.2570 | 4.8593 | 3.0716 | 1.7877 | H11 | 2.5733 | 1.0986 | 3.2088 | 3.9480 | 1.7966 | 3.3489 | 3.9830 | 1.7877 | 3.0716 | 4.8593 | 4.2570 | 4.2570 | H12 | 2.5733 | 3.9480 | 1.0986 | 3.2088 | 3.9830 | 1.7966 | 3.3489 | 4.8593 | 1.7877 | 3.0716 | 4.2570 | 4.2570 | H13 | 2.5733 | 3.2088 | 3.9480 | 1.0986 | 3.3489 | 3.9830 | 1.7966 | 3.0716 | 4.8593 | 1.7877 | 4.2570 | 4.2570 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 110.154 | As1 | C2 | H8 | 109.197 | |
| As1 | C2 | H11 | 109.197 | As1 | C3 | H6 | 110.154 | |
| As1 | C3 | H9 | 109.197 | As1 | C3 | H12 | 109.197 | |
| As1 | C4 | H7 | 110.154 | As1 | C4 | H10 | 109.197 | |
| As1 | C4 | H13 | 109.197 | C2 | As1 | C3 | 95.834 | |
| C2 | As1 | C4 | 95.834 | C3 | As1 | C4 | 95.834 | |
| H5 | C2 | H8 | 109.679 | H5 | C2 | H11 | 109.679 | |
| H6 | C3 | H9 | 109.679 | H6 | C3 | H12 | 109.679 | |
| H7 | C4 | H10 | 109.679 | H7 | C4 | H13 | 109.679 | |
| H8 | C2 | H11 | 108.912 | H9 | C3 | H12 | 108.912 | |
| H10 | C4 | H13 | 108.912 |