| |
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 | -174.046579 |
| Energy at 298.15K | -174.057281 |
| HF Energy | -173.291805 |
| Nuclear repulsion energy | 138.794822 |
| 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 | 3119 | 2955 | 42.76 | |||
| 2 | A1 | 2999 | 2841 | 120.07 | |||
| 3 | A1 | 1538 | 1457 | 19.64 | |||
| 4 | A1 | 1515 | 1436 | 0.07 | |||
| 5 | A1 | 1241 | 1176 | 15.83 | |||
| 6 | A1 | 861 | 816 | 17.60 | |||
| 7 | A1 | 373 | 353 | 8.44 | |||
| 8 | A2 | 3158 | 2992 | 0.00 | |||
| 9 | A2 | 1524 | 1443 | 0.00 | |||
| 10 | A2 | 1085 | 1028 | 0.00 | |||
| 11 | A2 | 252 | 239 | 0.00 | |||
| 12 | E | 3164 | 2997 | 36.28 | |||
| 12 | E | 3164 | 2997 | 36.28 | |||
| 13 | E | 3115 | 2951 | 24.15 | |||
| 13 | E | 3115 | 2951 | 24.15 | |||
| 14 | E | 2988 | 2831 | 32.84 | |||
| 14 | E | 2988 | 2831 | 32.84 | |||
| 15 | E | 1545 | 1463 | 6.47 | |||
| 15 | E | 1545 | 1463 | 6.47 | |||
| 16 | E | 1516 | 1436 | 7.17 | |||
| 16 | E | 1516 | 1436 | 7.17 | |||
| 17 | E | 1472 | 1395 | 1.49 | |||
| 17 | E | 1472 | 1395 | 1.49 | |||
| 18 | E | 1340 | 1270 | 11.81 | |||
| 18 | E | 1340 | 1270 | 11.81 | |||
| 19 | E | 1142 | 1082 | 9.18 | |||
| 19 | E | 1142 | 1082 | 9.18 | |||
| 20 | E | 1088 | 1031 | 15.43 | |||
| 20 | E | 1088 | 1031 | 15.43 | |||
| 21 | E | 428 | 406 | 0.04 | |||
| 21 | E | 428 | 406 | 0.04 | |||
| 22 | E | 284 | 269 | 0.39 | |||
| 22 | E | 284 | 269 | 0.39 |
| A | B | C |
|---|---|---|
| 0.29211 | 0.29211 | 0.16625 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.390 |
| C2 | 0.000 | 1.378 | -0.064 |
| C3 | 1.193 | -0.689 | -0.064 |
| C4 | -1.193 | -0.689 | -0.064 |
| H5 | 0.000 | 1.471 | -1.165 |
| H6 | 1.274 | -0.735 | -1.165 |
| H7 | -1.274 | -0.735 | -1.165 |
| H8 | -0.885 | 1.891 | 0.319 |
| H9 | 0.885 | 1.891 | 0.319 |
| H10 | 2.080 | -0.179 | 0.319 |
| H11 | 1.195 | -1.712 | 0.319 |
| H12 | -1.195 | -1.712 | 0.319 |
| H13 | -2.080 | -0.179 | 0.319 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4506 | 1.4506 | 1.4506 | 2.1401 | 2.1401 | 2.1401 | 2.0893 | 2.0893 | 2.0893 | 2.0893 | 2.0893 | 2.0893 | C2 | 1.4506 | 2.3864 | 2.3864 | 1.1046 | 2.7017 | 2.7017 | 1.0927 | 1.0927 | 2.6265 | 3.3352 | 3.3352 | 2.6265 | C3 | 1.4506 | 2.3864 | 2.3864 | 2.7017 | 1.1046 | 2.7017 | 3.3352 | 2.6265 | 1.0927 | 1.0927 | 2.6265 | 3.3352 | C4 | 1.4506 | 2.3864 | 2.3864 | 2.7017 | 2.7017 | 1.1046 | 2.6265 | 3.3352 | 3.3352 | 2.6265 | 1.0927 | 1.0927 | H5 | 2.1401 | 1.1046 | 2.7017 | 2.7017 | 2.5474 | 2.5474 | 1.7781 | 1.7781 | 3.0415 | 3.7096 | 3.7096 | 3.0415 | H6 | 2.1401 | 2.7017 | 1.1046 | 2.7017 | 2.5474 | 2.5474 | 3.7096 | 3.0415 | 1.7781 | 1.7781 | 3.0415 | 3.7096 | H7 | 2.1401 | 2.7017 | 2.7017 | 1.1046 | 2.5474 | 2.5474 | 3.0415 | 3.7096 | 3.7096 | 3.0415 | 1.7781 | 1.7781 | H8 | 2.0893 | 1.0927 | 3.3352 | 2.6265 | 1.7781 | 3.7096 | 3.0415 | 1.7705 | 3.6167 | 4.1609 | 3.6167 | 2.3904 | H9 | 2.0893 | 1.0927 | 2.6265 | 3.3352 | 1.7781 | 3.0415 | 3.7096 | 1.7705 | 2.3904 | 3.6167 | 4.1609 | 3.6167 | H10 | 2.0893 | 2.6265 | 1.0927 | 3.3352 | 3.0415 | 1.7781 | 3.7096 | 3.6167 | 2.3904 | 1.7705 | 3.6167 | 4.1609 | H11 | 2.0893 | 3.3352 | 1.0927 | 2.6265 | 3.7096 | 1.7781 | 3.0415 | 4.1609 | 3.6167 | 1.7705 | 2.3904 | 3.6167 | H12 | 2.0893 | 3.3352 | 2.6265 | 1.0927 | 3.7096 | 3.0415 | 1.7781 | 3.6167 | 4.1609 | 3.6167 | 2.3904 | 1.7705 | H13 | 2.0893 | 2.6265 | 3.3352 | 1.0927 | 3.0415 | 3.7096 | 1.7781 | 2.3904 | 3.6167 | 4.1609 | 3.6167 | 1.7705 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 113.064 | N1 | C2 | H8 | 109.669 | |
| N1 | C2 | H9 | 109.669 | N1 | C3 | H6 | 113.064 | |
| N1 | C3 | H10 | 109.669 | N1 | C3 | H11 | 109.669 | |
| N1 | C4 | H7 | 113.064 | N1 | C4 | H12 | 109.669 | |
| N1 | C4 | H13 | 109.669 | C2 | N1 | C3 | 110.678 | |
| C2 | N1 | C4 | 110.678 | C3 | N1 | C4 | 110.678 | |
| H5 | C2 | H8 | 108.040 | H5 | C2 | H9 | 108.040 | |
| H6 | C3 | H10 | 108.040 | H6 | C3 | H11 | 108.040 | |
| H7 | C4 | H12 | 108.040 | H7 | C4 | H13 | 108.040 | |
| H8 | C2 | H9 | 108.228 | H10 | C3 | H11 | 108.228 | |
| H12 | C4 | H13 | 108.228 |