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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 | -2351.464772 |
| Energy at 298.15K | -2351.472265 |
| Nuclear repulsion energy | 292.993386 |
| 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 | 3246 | 3033 | 25.41 | |||
| 2 | A1 | 3129 | 2924 | 14.41 | |||
| 3 | A1 | 1559 | 1457 | 4.23 | |||
| 4 | A1 | 1368 | 1279 | 2.25 | |||
| 5 | A1 | 941 | 879 | 33.82 | |||
| 6 | A1 | 599 | 559 | 1.45 | |||
| 7 | A1 | 269 | 252 | 0.52 | |||
| 8 | A2 | 3251 | 3037 | 0.00 | |||
| 9 | A2 | 1527 | 1427 | 0.00 | |||
| 10 | A2 | 789 | 737 | 0.00 | |||
| 11 | A2 | 183 | 171 | 0.00 | |||
| 12 | E | 3251 | 3038 | 10.18 | |||
| 12 | E | 3251 | 3038 | 10.18 | |||
| 13 | E | 3247 | 3034 | 3.53 | |||
| 13 | E | 3247 | 3034 | 3.53 | |||
| 14 | E | 3132 | 2927 | 12.11 | |||
| 14 | E | 3132 | 2927 | 12.11 | |||
| 15 | E | 1542 | 1441 | 7.38 | |||
| 15 | E | 1542 | 1441 | 7.38 | |||
| 16 | E | 1531 | 1430 | 3.07 | |||
| 16 | E | 1531 | 1430 | 3.07 | |||
| 17 | E | 1341 | 1253 | 0.24 | |||
| 17 | E | 1341 | 1253 | 0.24 | |||
| 18 | E | 945 | 883 | 16.84 | |||
| 18 | E | 945 | 883 | 16.84 | |||
| 19 | E | 824 | 770 | 0.37 | |||
| 19 | E | 824 | 770 | 0.37 | |||
| 20 | E | 617 | 577 | 14.00 | |||
| 20 | E | 617 | 577 | 14.00 | |||
| 21 | E | 250 | 234 | 0.15 | |||
| 21 | E | 250 | 234 | 0.15 | |||
| 22 | E | 218 | 203 | 0.02 | |||
| 22 | E | 218 | 203 | 0.02 |
| A | B | C |
|---|---|---|
| 0.15990 | 0.15990 | 0.11666 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.469 |
| C2 | 0.000 | 1.684 | -0.516 |
| C3 | 1.459 | -0.842 | -0.516 |
| C4 | -1.459 | -0.842 | -0.516 |
| H5 | 0.000 | 1.507 | -1.589 |
| H6 | 1.305 | -0.753 | -1.589 |
| H7 | -1.305 | -0.753 | -1.589 |
| H8 | -0.880 | 2.258 | -0.239 |
| H9 | 2.396 | -0.367 | -0.239 |
| H10 | -1.516 | -1.892 | -0.239 |
| H11 | 0.880 | 2.258 | -0.239 |
| H12 | 1.516 | -1.892 | -0.239 |
| H13 | -2.396 | -0.367 | -0.239 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9512 | 1.9512 | 1.9512 | 2.5511 | 2.5511 | 2.5511 | 2.5254 | 2.5254 | 2.5254 | 2.5254 | 2.5254 | 2.5254 | C2 | 1.9512 | 2.9171 | 2.9171 | 1.0878 | 2.9659 | 2.9659 | 1.0869 | 3.1661 | 3.8936 | 1.0869 | 3.8936 | 3.1661 | C3 | 1.9512 | 2.9171 | 2.9171 | 2.9659 | 1.0878 | 2.9659 | 3.8936 | 1.0869 | 3.1661 | 3.1661 | 1.0869 | 3.8936 | C4 | 1.9512 | 2.9171 | 2.9171 | 2.9659 | 2.9659 | 1.0878 | 3.1661 | 3.8936 | 1.0869 | 3.8936 | 3.1661 | 1.0869 | H5 | 2.5511 | 1.0878 | 2.9659 | 2.9659 | 2.6099 | 2.6099 | 1.7783 | 3.3277 | 3.9585 | 1.7783 | 3.9585 | 3.3277 | H6 | 2.5511 | 2.9659 | 1.0878 | 2.9659 | 2.6099 | 2.6099 | 3.9585 | 1.7783 | 3.3277 | 3.3277 | 1.7783 | 3.9585 | H7 | 2.5511 | 2.9659 | 2.9659 | 1.0878 | 2.6099 | 2.6099 | 3.3277 | 3.9585 | 1.7783 | 3.9585 | 3.3277 | 1.7783 | H8 | 2.5254 | 1.0869 | 3.8936 | 3.1661 | 1.7783 | 3.9585 | 3.3277 | 4.1984 | 4.1984 | 1.7607 | 4.7921 | 3.0313 | H9 | 2.5254 | 3.1661 | 1.0869 | 3.8936 | 3.3277 | 1.7783 | 3.9585 | 4.1984 | 4.1984 | 3.0313 | 1.7607 | 4.7921 | H10 | 2.5254 | 3.8936 | 3.1661 | 1.0869 | 3.9585 | 3.3277 | 1.7783 | 4.1984 | 4.1984 | 4.7921 | 3.0313 | 1.7607 | H11 | 2.5254 | 1.0869 | 3.1661 | 3.8936 | 1.7783 | 3.3277 | 3.9585 | 1.7607 | 3.0313 | 4.7921 | 4.1984 | 4.1984 | H12 | 2.5254 | 3.8936 | 1.0869 | 3.1661 | 3.9585 | 1.7783 | 3.3277 | 4.7921 | 1.7607 | 3.0313 | 4.1984 | 4.1984 | H13 | 2.5254 | 3.1661 | 3.8936 | 1.0869 | 3.3277 | 3.9585 | 1.7783 | 3.0313 | 4.7921 | 1.7607 | 4.1984 | 4.1984 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 110.945 | As1 | C2 | H8 | 109.117 | |
| As1 | C2 | H11 | 109.117 | As1 | C3 | H6 | 110.945 | |
| As1 | C3 | H9 | 109.117 | As1 | C3 | H12 | 109.117 | |
| As1 | C4 | H7 | 110.945 | As1 | C4 | H10 | 109.117 | |
| As1 | C4 | H13 | 109.117 | C2 | As1 | C3 | 96.751 | |
| C2 | As1 | C4 | 96.751 | C3 | As1 | C4 | 96.751 | |
| H5 | C2 | H8 | 109.711 | H5 | C2 | H11 | 109.711 | |
| H6 | C3 | H9 | 109.711 | H6 | C3 | H12 | 109.711 | |
| H7 | C4 | H10 | 109.711 | H7 | C4 | H13 | 109.711 | |
| H8 | C2 | H11 | 108.188 | H9 | C3 | H12 | 108.188 | |
| H10 | C4 | H13 | 108.188 |