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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 | -173.976522 |
| Energy at 298.15K | -173.987243 |
| HF Energy | -173.327813 |
| Nuclear repulsion energy | 139.149388 |
| 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 | 3126 | 2963 | 45.01 | |||
| 2 | A1 | 2980 | 2825 | 173.22 | |||
| 3 | A1 | 1526 | 1447 | 22.96 | |||
| 4 | A1 | 1510 | 1431 | 1.17 | |||
| 5 | A1 | 1242 | 1177 | 25.99 | |||
| 6 | A1 | 861 | 816 | 25.36 | |||
| 7 | A1 | 392 | 372 | 8.65 | |||
| 8 | A2 | 3176 | 3011 | 0.00 | |||
| 9 | A2 | 1513 | 1434 | 0.00 | |||
| 10 | A2 | 1090 | 1033 | 0.00 | |||
| 11 | A2 | 236 | 223 | 0.00 | |||
| 12 | E | 3179 | 3014 | 38.35 | |||
| 12 | E | 3179 | 3014 | 38.35 | |||
| 13 | E | 3124 | 2961 | 26.84 | |||
| 13 | E | 3124 | 2961 | 26.84 | |||
| 14 | E | 2971 | 2816 | 42.19 | |||
| 14 | E | 2971 | 2816 | 42.19 | |||
| 15 | E | 1537 | 1457 | 7.85 | |||
| 15 | E | 1537 | 1457 | 7.85 | |||
| 16 | E | 1502 | 1424 | 7.81 | |||
| 16 | E | 1502 | 1424 | 7.81 | |||
| 17 | E | 1470 | 1393 | 0.68 | |||
| 17 | E | 1470 | 1393 | 0.68 | |||
| 18 | E | 1335 | 1265 | 14.97 | |||
| 18 | E | 1335 | 1265 | 14.97 | |||
| 19 | E | 1146 | 1086 | 8.57 | |||
| 19 | E | 1146 | 1086 | 8.57 | |||
| 20 | E | 1087 | 1031 | 17.04 | |||
| 20 | E | 1087 | 1031 | 17.04 | |||
| 21 | E | 426 | 404 | 0.00 | |||
| 21 | E | 426 | 404 | 0.00 | |||
| 22 | E | 289 | 274 | 0.57 | |||
| 22 | E | 289 | 274 | 0.57 |
| A | B | C |
|---|---|---|
| 0.29370 | 0.29370 | 0.16732 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.398 |
| C2 | 0.000 | 1.375 | -0.064 |
| C3 | 1.191 | -0.688 | -0.064 |
| C4 | -1.191 | -0.688 | -0.064 |
| H5 | 0.000 | 1.446 | -1.166 |
| H6 | 1.253 | -0.723 | -1.166 |
| H7 | -1.253 | -0.723 | -1.166 |
| H8 | -0.884 | 1.890 | 0.313 |
| H9 | 0.884 | 1.890 | 0.313 |
| H10 | 2.079 | -0.180 | 0.313 |
| H11 | 1.195 | -1.711 | 0.313 |
| H12 | -1.195 | -1.711 | 0.313 |
| H13 | -2.079 | -0.180 | 0.313 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4509 | 1.4509 | 1.4509 | 2.1300 | 2.1300 | 2.1300 | 2.0884 | 2.0884 | 2.0884 | 2.0884 | 2.0884 | 2.0884 | C2 | 1.4509 | 2.3822 | 2.3822 | 1.1040 | 2.6807 | 2.6807 | 1.0901 | 1.0901 | 2.6233 | 3.3306 | 3.3306 | 2.6233 | C3 | 1.4509 | 2.3822 | 2.3822 | 2.6807 | 1.1040 | 2.6807 | 3.3306 | 2.6233 | 1.0901 | 1.0901 | 2.6233 | 3.3306 | C4 | 1.4509 | 2.3822 | 2.3822 | 2.6807 | 2.6807 | 1.1040 | 2.6233 | 3.3306 | 3.3306 | 2.6233 | 1.0901 | 1.0901 | H5 | 2.1300 | 1.1040 | 2.6807 | 2.6807 | 2.5050 | 2.5050 | 1.7790 | 1.7790 | 3.0252 | 3.6851 | 3.6851 | 3.0252 | H6 | 2.1300 | 2.6807 | 1.1040 | 2.6807 | 2.5050 | 2.5050 | 3.6851 | 3.0252 | 1.7790 | 1.7790 | 3.0252 | 3.6851 | H7 | 2.1300 | 2.6807 | 2.6807 | 1.1040 | 2.5050 | 2.5050 | 3.0252 | 3.6851 | 3.6851 | 3.0252 | 1.7790 | 1.7790 | H8 | 2.0884 | 1.0901 | 3.3306 | 2.6233 | 1.7790 | 3.6851 | 3.0252 | 1.7677 | 3.6142 | 4.1578 | 3.6142 | 2.3900 | H9 | 2.0884 | 1.0901 | 2.6233 | 3.3306 | 1.7790 | 3.0252 | 3.6851 | 1.7677 | 2.3900 | 3.6142 | 4.1578 | 3.6142 | H10 | 2.0884 | 2.6233 | 1.0901 | 3.3306 | 3.0252 | 1.7790 | 3.6851 | 3.6142 | 2.3900 | 1.7677 | 3.6142 | 4.1578 | H11 | 2.0884 | 3.3306 | 1.0901 | 2.6233 | 3.6851 | 1.7790 | 3.0252 | 4.1578 | 3.6142 | 1.7677 | 2.3900 | 3.6142 | H12 | 2.0884 | 3.3306 | 2.6233 | 1.0901 | 3.6851 | 3.0252 | 1.7790 | 3.6142 | 4.1578 | 3.6142 | 2.3900 | 1.7677 | H13 | 2.0884 | 2.6233 | 3.3306 | 1.0901 | 3.0252 | 3.6851 | 1.7790 | 2.3900 | 3.6142 | 4.1578 | 3.6142 | 1.7677 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.250 | N1 | C2 | H8 | 109.729 | |
| N1 | C2 | H9 | 109.729 | N1 | C3 | H6 | 112.250 | |
| N1 | C3 | H10 | 109.729 | N1 | C3 | H11 | 109.729 | |
| N1 | C4 | H7 | 112.250 | N1 | C4 | H12 | 109.729 | |
| N1 | C4 | H13 | 109.729 | C2 | N1 | C3 | 110.359 | |
| C2 | N1 | C4 | 110.359 | C3 | N1 | C4 | 110.359 | |
| H5 | C2 | H8 | 108.344 | H5 | C2 | H9 | 108.344 | |
| H6 | C3 | H10 | 108.344 | H6 | C3 | H11 | 108.344 | |
| H7 | C4 | H12 | 108.344 | H7 | C4 | H13 | 108.344 | |
| H8 | C2 | H9 | 108.349 | H10 | C3 | H11 | 108.349 | |
| H12 | C4 | H13 | 108.349 |