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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -247.564515 |
| Energy at 298.15K | -247.570540 |
| HF Energy | -246.738221 |
| Nuclear repulsion energy | 205.472292 |
| 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 | 3237 | 3076 | 5.21 | |||
| 2 | A1 | 3213 | 3054 | 7.51 | |||
| 3 | A1 | 3198 | 3039 | 4.65 | |||
| 4 | A1 | 1637 | 1555 | 15.16 | |||
| 5 | A1 | 1517 | 1441 | 5.08 | |||
| 6 | A1 | 1251 | 1189 | 1.52 | |||
| 7 | A1 | 1098 | 1043 | 5.82 | |||
| 8 | A1 | 1046 | 994 | 5.82 | |||
| 9 | A1 | 1010 | 959 | 6.31 | |||
| 10 | A1 | 607 | 576 | 3.97 | |||
| 11 | A2 | 945 | 898 | 0.00 | |||
| 12 | A2 | 884 | 840 | 0.00 | |||
| 13 | A2 | 373 | 354 | 0.00 | |||
| 14 | B1 | 931 | 885 | 0.17 | |||
| 15 | B1 | 918 | 872 | 0.11 | |||
| 16 | B1 | 727 | 691 | 62.62 | |||
| 17 | B1 | 694 | 659 | 24.65 | |||
| 18 | B1 | 400 | 380 | 3.40 | |||
| 19 | B2 | 3230 | 3070 | 24.56 | |||
| 20 | B2 | 3197 | 3038 | 23.40 | |||
| 21 | B2 | 1627 | 1546 | 2.06 | |||
| 22 | B2 | 1479 | 1406 | 25.17 | |||
| 23 | B2 | 1396 | 1326 | 0.79 | |||
| 24 | B2 | 1385 | 1316 | 0.76 | |||
| 25 | B2 | 1184 | 1125 | 1.28 | |||
| 26 | B2 | 1082 | 1028 | 0.03 | |||
| 27 | B2 | 662 | 629 | 0.52 |
| A | B | C |
|---|---|---|
| 0.20116 | 0.19233 | 0.09832 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 1.427 |
| C2 | 0.000 | 0.000 | -1.391 |
| C3 | 0.000 | 1.144 | 0.723 |
| C4 | 0.000 | -1.144 | 0.723 |
| C5 | 0.000 | 1.199 | -0.675 |
| C6 | 0.000 | -1.199 | -0.675 |
| H7 | 0.000 | 0.000 | -2.478 |
| H8 | 0.000 | 2.060 | 1.310 |
| H9 | 0.000 | -2.060 | 1.310 |
| H10 | 0.000 | 2.158 | -1.183 |
| H11 | 0.000 | -2.158 | -1.183 |
| N1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 2.8183 | 1.3429 | 1.3429 | 2.4193 | 2.4193 | 3.9054 | 2.0635 | 2.0635 | 3.3869 | 3.3869 | C2 | 2.8183 | 2.4041 | 2.4041 | 1.3966 | 1.3966 | 1.0871 | 3.3977 | 3.3977 | 2.1682 | 2.1682 | C3 | 1.3429 | 2.4041 | 2.2874 | 1.3989 | 2.7277 | 3.3998 | 1.0885 | 3.2573 | 2.1596 | 3.8128 | C4 | 1.3429 | 2.4041 | 2.2874 | 2.7277 | 1.3989 | 3.3998 | 3.2573 | 1.0885 | 3.8128 | 2.1596 | C5 | 2.4193 | 1.3966 | 1.3989 | 2.7277 | 2.3972 | 2.1658 | 2.1639 | 3.8158 | 1.0861 | 3.3952 | C6 | 2.4193 | 1.3966 | 2.7277 | 1.3989 | 2.3972 | 2.1658 | 3.8158 | 2.1639 | 3.3952 | 1.0861 | H7 | 3.9054 | 1.0871 | 3.3998 | 3.3998 | 2.1658 | 2.1658 | 4.3127 | 4.3127 | 2.5170 | 2.5170 | H8 | 2.0635 | 3.3977 | 1.0885 | 3.2573 | 2.1639 | 3.8158 | 4.3127 | 4.1204 | 2.4956 | 4.9004 | H9 | 2.0635 | 3.3977 | 3.2573 | 1.0885 | 3.8158 | 2.1639 | 4.3127 | 4.1204 | 4.9004 | 2.4956 | H10 | 3.3869 | 2.1682 | 2.1596 | 3.8128 | 1.0861 | 3.3952 | 2.5170 | 2.4956 | 4.9004 | 4.3164 | H11 | 3.3869 | 2.1682 | 3.8128 | 2.1596 | 3.3952 | 1.0861 | 2.5170 | 4.9004 | 2.4956 | 4.3164 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | C5 | 123.855 | N1 | C3 | H8 | 115.750 | |
| N1 | C4 | C6 | 123.855 | N1 | C4 | H9 | 115.750 | |
| C2 | C5 | C3 | 118.629 | C2 | C5 | H10 | 121.193 | |
| C2 | C6 | C4 | 118.629 | C2 | C6 | H11 | 121.193 | |
| C3 | N1 | C4 | 116.791 | C3 | C5 | H10 | 120.178 | |
| C4 | C6 | H11 | 120.178 | C5 | C2 | C6 | 118.242 | |
| C5 | C2 | H7 | 120.879 | C5 | C3 | H8 | 120.396 | |
| C6 | C2 | H7 | 120.879 | C6 | C4 | H9 | 120.396 |
Electronic state