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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 | -27.976484 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 68.057938 |
| 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 | 3138 | 3032 | 73.87 | |||
| 2 | A1 | 3020 | 2919 | 33.29 | |||
| 3 | A1 | 1486 | 1436 | 16.44 | |||
| 4 | A1 | 1377 | 1330 | 3.59 | |||
| 5 | A1 | 948 | 916 | 55.82 | |||
| 6 | A1 | 542 | 524 | 2.84 | |||
| 7 | A1 | 226 | 219 | 1.47 | |||
| 8 | A2 | 3143 | 3037 | 0.00 | |||
| 9 | A2 | 1465 | 1415 | 0.00 | |||
| 10 | A2 | 783 | 757 | 0.00 | |||
| 11 | A2 | 64i | 61i | 0.00 | |||
| 12 | E | 3144 | 3038 | 41.48 | |||
| 12 | E | 3144 | 3038 | 41.48 | |||
| 13 | E | 3137 | 3031 | 11.69 | |||
| 13 | E | 3137 | 3031 | 11.69 | |||
| 14 | E | 3022 | 2920 | 45.18 | |||
| 14 | E | 3022 | 2920 | 45.18 | |||
| 15 | E | 1482 | 1432 | 10.91 | |||
| 15 | E | 1482 | 1432 | 10.91 | |||
| 16 | E | 1471 | 1421 | 7.71 | |||
| 16 | E | 1471 | 1421 | 7.71 | |||
| 17 | E | 1345 | 1300 | 3.81 | |||
| 17 | E | 1345 | 1300 | 3.81 | |||
| 18 | E | 941 | 909 | 19.56 | |||
| 18 | E | 941 | 909 | 19.56 | |||
| 19 | E | 832 | 804 | 0.21 | |||
| 19 | E | 832 | 804 | 0.21 | |||
| 20 | E | 567 | 548 | 13.46 | |||
| 20 | E | 567 | 548 | 13.46 | |||
| 21 | E | 206 | 199 | 0.33 | |||
| 21 | E | 206 | 199 | 0.33 | |||
| 22 | E | 135 | 131 | 0.00 | |||
| 22 | E | 135 | 131 | 0.00 |
| A | B | C |
|---|---|---|
| 0.14943 | 0.14943 | 0.10930 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.488 |
| C2 | 0.000 | 1.741 | -0.536 |
| C3 | 1.508 | -0.870 | -0.536 |
| C4 | -1.508 | -0.870 | -0.536 |
| H5 | 0.000 | 1.565 | -1.634 |
| H6 | 1.355 | -0.782 | -1.634 |
| H7 | -1.355 | -0.782 | -1.634 |
| H8 | -0.901 | 2.330 | -0.260 |
| H9 | 2.468 | -0.385 | -0.260 |
| H10 | -1.567 | -1.945 | -0.260 |
| H11 | 0.901 | 2.330 | -0.260 |
| H12 | 1.567 | -1.945 | -0.260 |
| H13 | -2.468 | -0.385 | -0.260 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 2.0197 | 2.0197 | 2.0197 | 2.6366 | 2.6366 | 2.6366 | 2.6072 | 2.6072 | 2.6072 | 2.6072 | 2.6072 | 2.6072 | C2 | 2.0197 | 3.0152 | 3.0152 | 1.1121 | 3.0674 | 3.0674 | 1.1111 | 3.2688 | 4.0146 | 1.1111 | 4.0146 | 3.2688 | C3 | 2.0197 | 3.0152 | 3.0152 | 3.0674 | 1.1121 | 3.0674 | 4.0146 | 1.1111 | 3.2688 | 3.2688 | 1.1111 | 4.0146 | C4 | 2.0197 | 3.0152 | 3.0152 | 3.0674 | 3.0674 | 1.1121 | 3.2688 | 4.0146 | 1.1111 | 4.0146 | 3.2688 | 1.1111 | H5 | 2.6366 | 1.1121 | 3.0674 | 3.0674 | 2.7103 | 2.7103 | 1.8126 | 3.4323 | 4.0821 | 1.8126 | 4.0821 | 3.4323 | H6 | 2.6366 | 3.0674 | 1.1121 | 3.0674 | 2.7103 | 2.7103 | 4.0821 | 1.8126 | 3.4323 | 3.4323 | 1.8126 | 4.0821 | H7 | 2.6366 | 3.0674 | 3.0674 | 1.1121 | 2.7103 | 2.7103 | 3.4323 | 4.0821 | 1.8126 | 4.0821 | 3.4323 | 1.8126 | H8 | 2.6072 | 1.1111 | 4.0146 | 3.2688 | 1.8126 | 4.0821 | 3.4323 | 4.3262 | 4.3262 | 1.8015 | 4.9358 | 3.1344 | H9 | 2.6072 | 3.2688 | 1.1111 | 4.0146 | 3.4323 | 1.8126 | 4.0821 | 4.3262 | 4.3262 | 3.1344 | 1.8015 | 4.9358 | H10 | 2.6072 | 4.0146 | 3.2688 | 1.1111 | 4.0821 | 3.4323 | 1.8126 | 4.3262 | 4.3262 | 4.9358 | 3.1344 | 1.8015 | H11 | 2.6072 | 1.1111 | 3.2688 | 4.0146 | 1.8126 | 3.4323 | 4.0821 | 1.8015 | 3.1344 | 4.9358 | 4.3262 | 4.3262 | H12 | 2.6072 | 4.0146 | 1.1111 | 3.2688 | 4.0821 | 1.8126 | 3.4323 | 4.9358 | 1.8015 | 3.1344 | 4.3262 | 4.3262 | H13 | 2.6072 | 3.2688 | 4.0146 | 1.1111 | 3.4323 | 4.0821 | 1.8126 | 3.1344 | 4.9358 | 1.8015 | 4.3262 | 4.3262 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 111.359 | As1 | C2 | H8 | 109.308 | |
| As1 | C2 | H11 | 109.308 | As1 | C3 | H6 | 111.359 | |
| As1 | C3 | H9 | 109.308 | As1 | C3 | H12 | 109.308 | |
| As1 | C4 | H7 | 111.359 | As1 | C4 | H10 | 109.308 | |
| As1 | C4 | H13 | 109.308 | C2 | As1 | C3 | 96.569 | |
| C2 | As1 | C4 | 96.569 | C3 | As1 | C4 | 96.569 | |
| H5 | C2 | H8 | 109.242 | H5 | C2 | H11 | 109.242 | |
| H6 | C3 | H9 | 109.242 | H6 | C3 | H12 | 109.242 | |
| H7 | C4 | H10 | 109.242 | H7 | C4 | H13 | 109.242 | |
| H8 | C2 | H11 | 108.328 | H9 | C3 | H12 | 108.328 | |
| H10 | C4 | H13 | 108.328 |