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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 | -188.381055 |
| Energy at 298.15K | |
| HF Energy | -187.967126 |
| Nuclear repulsion energy | 117.854649 |
| 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 | 3182 | 3071 | 2.24 | |||
| 2 | A1 | 3010 | 2906 | 25.50 | |||
| 3 | A1 | 1516 | 1464 | 0.01 | |||
| 4 | A1 | 1455 | 1405 | 10.84 | |||
| 5 | A1 | 1350 | 1304 | 19.24 | |||
| 6 | A1 | 1090 | 1052 | 11.65 | |||
| 7 | A1 | 791 | 764 | 0.77 | |||
| 8 | A1 | 338 | 326 | 0.75 | |||
| 9 | A2 | 3112 | 3004 | 0.00 | |||
| 10 | A2 | 1516 | 1464 | 0.00 | |||
| 11 | A2 | 1083 | 1045 | 0.00 | |||
| 12 | A2 | 445 | 430 | 0.00 | |||
| 13 | A2 | 116i | 112i | 0.00 | |||
| 14 | B1 | 3110 | 3002 | 60.78 | |||
| 15 | B1 | 1541 | 1488 | 33.00 | |||
| 16 | B1 | 958 | 925 | 4.79 | |||
| 17 | B1 | 177 | 171 | 0.33 | |||
| 18 | B2 | 3180 | 3070 | 36.89 | |||
| 19 | B2 | 3010 | 2906 | 2.54 | |||
| 20 | B2 | 1499 | 1447 | 18.87 | |||
| 21 | B2 | 1424 | 1375 | 0.06 | |||
| 22 | B2 | 1173 | 1132 | 2.90 | |||
| 23 | B2 | 866 | 836 | 10.01 | |||
| 24 | B2 | 586 | 566 | 0.14 |
| A | B | C |
|---|---|---|
| 0.50961 | 0.20716 | 0.15620 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.655 | -0.810 |
| N2 | 0.000 | -0.655 | -0.810 |
| C3 | 0.000 | 1.416 | 0.527 |
| C4 | 0.000 | -1.416 | 0.527 |
| H5 | 0.000 | 2.482 | 0.265 |
| H6 | 0.000 | -2.482 | 0.265 |
| H7 | -0.900 | 1.174 | 1.122 |
| H8 | 0.900 | 1.174 | 1.122 |
| H9 | 0.900 | -1.174 | 1.122 |
| H10 | -0.900 | -1.174 | 1.122 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.3107 | 1.5376 | 2.4649 | 2.1190 | 3.3160 | 2.1938 | 2.1938 | 2.8090 | 2.8090 | N2 | 1.3107 | 2.4649 | 1.5376 | 3.3160 | 2.1190 | 2.8090 | 2.8090 | 2.1938 | 2.1938 | C3 | 1.5376 | 2.4649 | 2.8317 | 1.0977 | 3.9064 | 1.1062 | 1.1062 | 2.8059 | 2.8059 | C4 | 2.4649 | 1.5376 | 2.8317 | 3.9064 | 1.0977 | 2.8059 | 2.8059 | 1.1062 | 1.1062 | H5 | 2.1190 | 3.3160 | 1.0977 | 3.9064 | 4.9636 | 1.8045 | 1.8045 | 3.8616 | 3.8616 | H6 | 3.3160 | 2.1190 | 3.9064 | 1.0977 | 4.9636 | 3.8616 | 3.8616 | 1.8045 | 1.8045 | H7 | 2.1938 | 2.8090 | 1.1062 | 2.8059 | 1.8045 | 3.8616 | 1.8001 | 2.9588 | 2.3482 | H8 | 2.1938 | 2.8090 | 1.1062 | 2.8059 | 1.8045 | 3.8616 | 1.8001 | 2.3482 | 2.9588 | H9 | 2.8090 | 2.1938 | 2.8059 | 1.1062 | 3.8616 | 1.8045 | 2.9588 | 2.3482 | 1.8001 | H10 | 2.8090 | 2.1938 | 2.8059 | 1.1062 | 3.8616 | 1.8045 | 2.3482 | 2.9588 | 1.8001 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.643 | N1 | C3 | H5 | 105.830 | |
| N1 | C3 | H7 | 111.104 | N1 | C3 | H8 | 111.104 | |
| N2 | N1 | C3 | 119.643 | N2 | C4 | H6 | 105.830 | |
| N2 | C4 | H9 | 111.104 | N2 | C4 | H10 | 111.104 | |
| H5 | C3 | H7 | 109.928 | H5 | C3 | H8 | 109.928 | |
| H6 | C4 | H9 | 109.928 | H6 | C4 | H10 | 109.928 | |
| H7 | C3 | H8 | 108.914 | H9 | C4 | H10 | 108.914 |