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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 | -2351.305214 |
| Energy at 298.15K | -2351.312740 |
| Nuclear repulsion energy | 292.220140 |
| 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 | 3253 | 3005 | 30.54 | |||
| 2 | A1 | 3155 | 2914 | 16.19 | |||
| 3 | A1 | 1591 | 1470 | 6.50 | |||
| 4 | A1 | 1413 | 1305 | 3.92 | |||
| 5 | A1 | 969 | 895 | 40.57 | |||
| 6 | A1 | 603 | 557 | 1.68 | |||
| 7 | A1 | 271 | 250 | 0.61 | |||
| 8 | A2 | 3254 | 3005 | 0.00 | |||
| 9 | A2 | 1561 | 1442 | 0.00 | |||
| 10 | A2 | 819 | 757 | 0.00 | |||
| 11 | A2 | 186 | 172 | 0.00 | |||
| 12 | E | 3255 | 3006 | 14.84 | |||
| 12 | E | 3255 | 3006 | 14.84 | |||
| 13 | E | 3252 | 3004 | 3.99 | |||
| 13 | E | 3252 | 3004 | 3.99 | |||
| 14 | E | 3155 | 2914 | 16.69 | |||
| 14 | E | 3155 | 2914 | 16.69 | |||
| 15 | E | 1575 | 1455 | 10.02 | |||
| 15 | E | 1575 | 1455 | 10.02 | |||
| 16 | E | 1566 | 1446 | 2.83 | |||
| 16 | E | 1566 | 1446 | 2.83 | |||
| 17 | E | 1388 | 1282 | 1.31 | |||
| 17 | E | 1388 | 1282 | 1.31 | |||
| 18 | E | 975 | 900 | 19.39 | |||
| 18 | E | 975 | 900 | 19.39 | |||
| 19 | E | 844 | 779 | 0.27 | |||
| 19 | E | 844 | 779 | 0.27 | |||
| 20 | E | 622 | 575 | 14.66 | |||
| 20 | E | 622 | 575 | 14.66 | |||
| 21 | E | 248 | 229 | 0.17 | |||
| 21 | E | 248 | 229 | 0.17 | |||
| 22 | E | 215 | 199 | 0.01 | |||
| 22 | E | 215 | 199 | 0.01 |
| A | B | C |
|---|---|---|
| 0.15938 | 0.15938 | 0.11532 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.465 |
| C2 | 0.000 | 1.694 | -0.511 |
| C3 | 1.467 | -0.847 | -0.511 |
| C4 | -1.467 | -0.847 | -0.511 |
| H5 | 0.000 | 1.526 | -1.587 |
| H6 | 1.322 | -0.763 | -1.587 |
| H7 | -1.322 | -0.763 | -1.587 |
| H8 | -0.881 | 2.270 | -0.233 |
| H9 | 2.406 | -0.372 | -0.233 |
| H10 | -1.525 | -1.898 | -0.233 |
| H11 | 0.881 | 2.270 | -0.233 |
| H12 | 1.525 | -1.898 | -0.233 |
| H13 | -2.406 | -0.372 | -0.233 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9551 | 1.9551 | 1.9551 | 2.5574 | 2.5574 | 2.5574 | 2.5328 | 2.5328 | 2.5328 | 2.5328 | 2.5328 | 2.5328 | C2 | 1.9551 | 2.9339 | 2.9339 | 1.0891 | 2.9901 | 2.9901 | 1.0884 | 3.1834 | 3.9119 | 1.0884 | 3.9119 | 3.1834 | C3 | 1.9551 | 2.9339 | 2.9339 | 2.9901 | 1.0891 | 2.9901 | 3.9119 | 1.0884 | 3.1834 | 3.1834 | 1.0884 | 3.9119 | C4 | 1.9551 | 2.9339 | 2.9339 | 2.9901 | 2.9901 | 1.0891 | 3.1834 | 3.9119 | 1.0884 | 3.9119 | 3.1834 | 1.0884 | H5 | 2.5574 | 1.0891 | 2.9901 | 2.9901 | 2.6431 | 2.6431 | 1.7781 | 3.3502 | 3.9850 | 1.7781 | 3.9850 | 3.3502 | H6 | 2.5574 | 2.9901 | 1.0891 | 2.9901 | 2.6431 | 2.6431 | 3.9850 | 1.7781 | 3.3502 | 3.3502 | 1.7781 | 3.9850 | H7 | 2.5574 | 2.9901 | 2.9901 | 1.0891 | 2.6431 | 2.6431 | 3.3502 | 3.9850 | 1.7781 | 3.9850 | 3.3502 | 1.7781 | H8 | 2.5328 | 1.0884 | 3.9119 | 3.1834 | 1.7781 | 3.9850 | 3.3502 | 4.2169 | 4.2169 | 1.7617 | 4.8121 | 3.0503 | H9 | 2.5328 | 3.1834 | 1.0884 | 3.9119 | 3.3502 | 1.7781 | 3.9850 | 4.2169 | 4.2169 | 3.0503 | 1.7617 | 4.8121 | H10 | 2.5328 | 3.9119 | 3.1834 | 1.0884 | 3.9850 | 3.3502 | 1.7781 | 4.2169 | 4.2169 | 4.8121 | 3.0503 | 1.7617 | H11 | 2.5328 | 1.0884 | 3.1834 | 3.9119 | 1.7781 | 3.3502 | 3.9850 | 1.7617 | 3.0503 | 4.8121 | 4.2169 | 4.2169 | H12 | 2.5328 | 3.9119 | 1.0884 | 3.1834 | 3.9850 | 1.7781 | 3.3502 | 4.8121 | 1.7617 | 3.0503 | 4.2169 | 4.2169 | H13 | 2.5328 | 3.1834 | 3.9119 | 1.0884 | 3.3502 | 3.9850 | 1.7781 | 3.0503 | 4.8121 | 1.7617 | 4.2169 | 4.2169 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 111.085 | As1 | C2 | H8 | 109.326 | |
| As1 | C2 | H11 | 109.326 | As1 | C3 | H6 | 111.085 | |
| As1 | C3 | H9 | 109.326 | As1 | C3 | H12 | 109.326 | |
| As1 | C4 | H7 | 111.085 | As1 | C4 | H10 | 109.326 | |
| As1 | C4 | H13 | 109.326 | C2 | As1 | C3 | 97.240 | |
| C2 | As1 | C4 | 97.240 | C3 | As1 | C4 | 97.240 | |
| H5 | C2 | H8 | 109.492 | H5 | C2 | H11 | 109.492 | |
| H6 | C3 | H9 | 109.492 | H6 | C3 | H12 | 109.492 | |
| H7 | C4 | H10 | 109.492 | H7 | C4 | H13 | 109.492 | |
| H8 | C2 | H11 | 108.062 | H9 | C3 | H12 | 108.063 | |
| H10 | C4 | H13 | 108.063 |