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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 | -174.149586 |
| Energy at 298.15K | -174.160300 |
| HF Energy | -173.333378 |
| Nuclear repulsion energy | 139.820789 |
| 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 | 2968 | 33.76 | |||
| 2 | A1 | 2981 | 2830 | 159.29 | |||
| 3 | A1 | 1529 | 1451 | 25.72 | |||
| 4 | A1 | 1489 | 1413 | 2.23 | |||
| 5 | A1 | 1219 | 1158 | 25.26 | |||
| 6 | A1 | 868 | 824 | 22.20 | |||
| 7 | A1 | 372 | 354 | 7.80 | |||
| 8 | A2 | 3165 | 3005 | 0.00 | |||
| 9 | A2 | 1516 | 1439 | 0.00 | |||
| 10 | A2 | 1072 | 1018 | 0.00 | |||
| 11 | A2 | 255 | 242 | 0.00 | |||
| 12 | E | 3168 | 3008 | 30.98 | |||
| 12 | E | 3168 | 3008 | 30.98 | |||
| 13 | E | 3125 | 2966 | 27.15 | |||
| 13 | E | 3125 | 2966 | 27.15 | |||
| 14 | E | 2975 | 2824 | 36.43 | |||
| 14 | E | 2975 | 2824 | 36.43 | |||
| 15 | E | 1538 | 1460 | 8.61 | |||
| 15 | E | 1538 | 1460 | 8.61 | |||
| 16 | E | 1509 | 1433 | 7.91 | |||
| 16 | E | 1509 | 1433 | 7.91 | |||
| 17 | E | 1446 | 1373 | 0.50 | |||
| 17 | E | 1446 | 1373 | 0.50 | |||
| 18 | E | 1322 | 1256 | 15.25 | |||
| 18 | E | 1322 | 1256 | 15.25 | |||
| 19 | E | 1129 | 1072 | 9.66 | |||
| 19 | E | 1129 | 1072 | 9.66 | |||
| 20 | E | 1083 | 1028 | 14.00 | |||
| 20 | E | 1083 | 1028 | 14.00 | |||
| 21 | E | 422 | 401 | 0.01 | |||
| 21 | E | 422 | 401 | 0.01 | |||
| 22 | E | 289 | 274 | 0.44 | |||
| 22 | E | 289 | 274 | 0.44 |
| A | B | C |
|---|---|---|
| 0.29664 | 0.29664 | 0.16922 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.396 |
| C2 | 0.000 | 1.365 | -0.065 |
| C3 | 1.182 | -0.683 | -0.065 |
| C4 | -1.182 | -0.683 | -0.065 |
| H5 | 0.000 | 1.442 | -1.161 |
| H6 | 1.249 | -0.721 | -1.161 |
| H7 | -1.249 | -0.721 | -1.161 |
| H8 | -0.880 | 1.876 | 0.312 |
| H9 | 0.880 | 1.876 | 0.312 |
| H10 | 2.065 | -0.175 | 0.312 |
| H11 | 1.184 | -1.700 | 0.312 |
| H12 | -1.184 | -1.700 | 0.312 |
| H13 | -2.065 | -0.175 | 0.312 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4407 | 1.4407 | 1.4407 | 2.1218 | 2.1218 | 2.1218 | 2.0737 | 2.0737 | 2.0737 | 2.0737 | 2.0737 | 2.0737 | C2 | 1.4407 | 2.3646 | 2.3646 | 1.0987 | 2.6672 | 2.6672 | 1.0851 | 1.0851 | 2.6035 | 3.3078 | 3.3078 | 2.6035 | C3 | 1.4407 | 2.3646 | 2.3646 | 2.6672 | 1.0987 | 2.6672 | 3.3078 | 2.6035 | 1.0851 | 1.0851 | 2.6035 | 3.3078 | C4 | 1.4407 | 2.3646 | 2.3646 | 2.6672 | 2.6672 | 1.0987 | 2.6035 | 3.3078 | 3.3078 | 2.6035 | 1.0851 | 1.0851 | H5 | 2.1218 | 1.0987 | 2.6672 | 2.6672 | 2.4980 | 2.4980 | 1.7697 | 1.7697 | 3.0081 | 3.6670 | 3.6670 | 3.0081 | H6 | 2.1218 | 2.6672 | 1.0987 | 2.6672 | 2.4980 | 2.4980 | 3.6670 | 3.0081 | 1.7697 | 1.7697 | 3.0081 | 3.6670 | H7 | 2.1218 | 2.6672 | 2.6672 | 1.0987 | 2.4980 | 2.4980 | 3.0081 | 3.6670 | 3.6670 | 3.0081 | 1.7697 | 1.7697 | H8 | 2.0737 | 1.0851 | 3.3078 | 2.6035 | 1.7697 | 3.6670 | 3.0081 | 1.7607 | 3.5889 | 4.1292 | 3.5889 | 2.3686 | H9 | 2.0737 | 1.0851 | 2.6035 | 3.3078 | 1.7697 | 3.0081 | 3.6670 | 1.7607 | 2.3686 | 3.5889 | 4.1292 | 3.5889 | H10 | 2.0737 | 2.6035 | 1.0851 | 3.3078 | 3.0081 | 1.7697 | 3.6670 | 3.5889 | 2.3686 | 1.7607 | 3.5889 | 4.1292 | H11 | 2.0737 | 3.3078 | 1.0851 | 2.6035 | 3.6670 | 1.7697 | 3.0081 | 4.1292 | 3.5889 | 1.7607 | 2.3686 | 3.5889 | H12 | 2.0737 | 3.3078 | 2.6035 | 1.0851 | 3.6670 | 3.0081 | 1.7697 | 3.5889 | 4.1292 | 3.5889 | 2.3686 | 1.7607 | H13 | 2.0737 | 2.6035 | 3.3078 | 1.0851 | 3.0081 | 3.6670 | 1.7697 | 2.3686 | 3.5889 | 4.1292 | 3.5889 | 1.7607 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.649 | N1 | C2 | H8 | 109.569 | |
| N1 | C2 | H9 | 109.569 | N1 | C3 | H6 | 112.649 | |
| N1 | C3 | H10 | 109.569 | N1 | C3 | H11 | 109.569 | |
| N1 | C4 | H7 | 112.649 | N1 | C4 | H12 | 109.569 | |
| N1 | C4 | H13 | 109.569 | C2 | N1 | C3 | 110.300 | |
| C2 | N1 | C4 | 110.300 | C3 | N1 | C4 | 110.300 | |
| H5 | C2 | H8 | 108.259 | H5 | C2 | H9 | 108.259 | |
| H6 | C3 | H10 | 108.259 | H6 | C3 | H11 | 108.259 | |
| H7 | C4 | H12 | 108.259 | H7 | C4 | H13 | 108.259 | |
| H8 | C2 | H9 | 108.438 | H10 | C3 | H11 | 108.438 | |
| H12 | C4 | H13 | 108.438 |