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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 | -174.086760 |
| Energy at 298.15K | -174.097454 |
| HF Energy | -173.333134 |
| Nuclear repulsion energy | 139.351258 |
| 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 | 3115 | 2958 | 42.10 | |||
| 2 | A1 | 2971 | 2821 | 151.87 | |||
| 3 | A1 | 1518 | 1441 | 25.97 | |||
| 4 | A1 | 1482 | 1407 | 1.68 | |||
| 5 | A1 | 1218 | 1157 | 24.15 | |||
| 6 | A1 | 859 | 816 | 21.86 | |||
| 7 | A1 | 373 | 355 | 7.80 | |||
| 8 | A2 | 3165 | 3005 | 0.00 | |||
| 9 | A2 | 1505 | 1429 | 0.00 | |||
| 10 | A2 | 1070 | 1016 | 0.00 | |||
| 11 | A2 | 250 | 237 | 0.00 | |||
| 12 | E | 3167 | 3007 | 31.88 | |||
| 12 | E | 3167 | 3007 | 31.88 | |||
| 13 | E | 3114 | 2957 | 24.50 | |||
| 13 | E | 3114 | 2957 | 24.50 | |||
| 14 | E | 2965 | 2815 | 39.32 | |||
| 14 | E | 2965 | 2815 | 39.32 | |||
| 15 | E | 1527 | 1450 | 8.42 | |||
| 15 | E | 1527 | 1450 | 8.42 | |||
| 16 | E | 1498 | 1422 | 7.60 | |||
| 16 | E | 1498 | 1422 | 7.60 | |||
| 17 | E | 1440 | 1367 | 0.57 | |||
| 17 | E | 1440 | 1367 | 0.57 | |||
| 18 | E | 1316 | 1249 | 14.36 | |||
| 18 | E | 1316 | 1249 | 14.36 | |||
| 19 | E | 1129 | 1072 | 8.92 | |||
| 19 | E | 1129 | 1072 | 8.92 | |||
| 20 | E | 1078 | 1024 | 15.15 | |||
| 20 | E | 1078 | 1024 | 15.15 | |||
| 21 | E | 420 | 399 | 0.01 | |||
| 21 | E | 420 | 399 | 0.01 | |||
| 22 | E | 288 | 273 | 0.43 | |||
| 22 | E | 288 | 273 | 0.43 |
| A | B | C |
|---|---|---|
| 0.29465 | 0.29465 | 0.16815 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.397 |
| C2 | 0.000 | 1.370 | -0.065 |
| C3 | 1.187 | -0.685 | -0.065 |
| C4 | -1.187 | -0.685 | -0.065 |
| H5 | 0.000 | 1.448 | -1.164 |
| H6 | 1.254 | -0.724 | -1.164 |
| H7 | -1.254 | -0.724 | -1.164 |
| H8 | -0.883 | 1.883 | 0.312 |
| H9 | 0.883 | 1.883 | 0.312 |
| H10 | 2.073 | -0.177 | 0.312 |
| H11 | 1.190 | -1.706 | 0.312 |
| H12 | -1.190 | -1.706 | 0.312 |
| H13 | -2.073 | -0.177 | 0.312 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4460 | 1.4460 | 1.4460 | 2.1296 | 2.1296 | 2.1296 | 2.0819 | 2.0819 | 2.0819 | 2.0819 | 2.0819 | 2.0819 | C2 | 1.4460 | 2.3732 | 2.3732 | 1.1022 | 2.6772 | 2.6772 | 1.0887 | 1.0887 | 2.6137 | 3.3201 | 3.3201 | 2.6137 | C3 | 1.4460 | 2.3732 | 2.3732 | 2.6772 | 1.1022 | 2.6772 | 3.3201 | 2.6137 | 1.0887 | 1.0887 | 2.6137 | 3.3201 | C4 | 1.4460 | 2.3732 | 2.3732 | 2.6772 | 2.6772 | 1.1022 | 2.6137 | 3.3201 | 3.3201 | 2.6137 | 1.0887 | 1.0887 | H5 | 2.1296 | 1.1022 | 2.6772 | 2.6772 | 2.5082 | 2.5082 | 1.7746 | 1.7746 | 3.0193 | 3.6805 | 3.6805 | 3.0193 | H6 | 2.1296 | 2.6772 | 1.1022 | 2.6772 | 2.5082 | 2.5082 | 3.6805 | 3.0193 | 1.7746 | 1.7746 | 3.0193 | 3.6805 | H7 | 2.1296 | 2.6772 | 2.6772 | 1.1022 | 2.5082 | 2.5082 | 3.0193 | 3.6805 | 3.6805 | 3.0193 | 1.7746 | 1.7746 | H8 | 2.0819 | 1.0887 | 3.3201 | 2.6137 | 1.7746 | 3.6805 | 3.0193 | 1.7661 | 3.6029 | 4.1452 | 3.6029 | 2.3791 | H9 | 2.0819 | 1.0887 | 2.6137 | 3.3201 | 1.7746 | 3.0193 | 3.6805 | 1.7661 | 2.3791 | 3.6029 | 4.1452 | 3.6029 | H10 | 2.0819 | 2.6137 | 1.0887 | 3.3201 | 3.0193 | 1.7746 | 3.6805 | 3.6029 | 2.3791 | 1.7661 | 3.6029 | 4.1452 | H11 | 2.0819 | 3.3201 | 1.0887 | 2.6137 | 3.6805 | 1.7746 | 3.0193 | 4.1452 | 3.6029 | 1.7661 | 2.3791 | 3.6029 | H12 | 2.0819 | 3.3201 | 2.6137 | 1.0887 | 3.6805 | 3.0193 | 1.7746 | 3.6029 | 4.1452 | 3.6029 | 2.3791 | 1.7661 | H13 | 2.0819 | 2.6137 | 3.3201 | 1.0887 | 3.0193 | 3.6805 | 1.7746 | 2.3791 | 3.6029 | 4.1452 | 3.6029 | 1.7661 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.691 | N1 | C2 | H8 | 109.638 | |
| N1 | C2 | H9 | 109.638 | N1 | C3 | H6 | 112.691 | |
| N1 | C3 | H10 | 109.638 | N1 | C3 | H11 | 109.638 | |
| N1 | C4 | H7 | 112.691 | N1 | C4 | H12 | 109.638 | |
| N1 | C4 | H13 | 109.638 | C2 | N1 | C3 | 110.294 | |
| C2 | N1 | C4 | 110.294 | C3 | N1 | C4 | 110.294 | |
| H5 | C2 | H8 | 108.181 | H5 | C2 | H9 | 108.181 | |
| H6 | C3 | H10 | 108.181 | H6 | C3 | H11 | 108.181 | |
| H7 | C4 | H12 | 108.181 | H7 | C4 | H13 | 108.181 | |
| H8 | C2 | H9 | 108.407 | H10 | C3 | H11 | 108.407 | |
| H12 | C4 | H13 | 108.407 |