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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 | -174.174935 |
| Energy at 298.15K | -174.185595 |
| HF Energy | -173.335294 |
| Nuclear repulsion energy | 139.726866 |
| 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 | 3114 | 2962 | 27.27 | |||
| 2 | A1 | 2973 | 2829 | 167.23 | |||
| 3 | A1 | 1528 | 1454 | 26.54 | |||
| 4 | A1 | 1483 | 1411 | 1.34 | |||
| 5 | A1 | 1224 | 1164 | 24.27 | |||
| 6 | A1 | 866 | 824 | 23.58 | |||
| 7 | A1 | 375 | 357 | 7.98 | |||
| 8 | A2 | 3155 | 3002 | 0.00 | |||
| 9 | A2 | 1503 | 1430 | 0.00 | |||
| 10 | A2 | 1064 | 1012 | 0.00 | |||
| 11 | A2 | 227 | 216 | 0.00 | |||
| 12 | E | 3159 | 3006 | 28.93 | |||
| 12 | E | 3159 | 3006 | 28.93 | |||
| 13 | E | 3112 | 2961 | 27.15 | |||
| 13 | E | 3112 | 2961 | 27.15 | |||
| 14 | E | 2968 | 2823 | 38.48 | |||
| 14 | E | 2968 | 2823 | 38.48 | |||
| 15 | E | 1533 | 1458 | 9.15 | |||
| 15 | E | 1533 | 1458 | 9.15 | |||
| 16 | E | 1504 | 1431 | 7.58 | |||
| 16 | E | 1504 | 1431 | 7.58 | |||
| 17 | E | 1441 | 1371 | 0.21 | |||
| 17 | E | 1441 | 1371 | 0.21 | |||
| 18 | E | 1316 | 1252 | 16.26 | |||
| 18 | E | 1316 | 1252 | 16.26 | |||
| 19 | E | 1132 | 1077 | 7.46 | |||
| 19 | E | 1132 | 1077 | 7.46 | |||
| 20 | E | 1078 | 1026 | 16.25 | |||
| 20 | E | 1078 | 1026 | 16.25 | |||
| 21 | E | 425 | 404 | 0.01 | |||
| 21 | E | 425 | 404 | 0.01 | |||
| 22 | E | 281 | 267 | 0.37 | |||
| 22 | E | 281 | 267 | 0.37 |
| A | B | C |
|---|---|---|
| 0.29632 | 0.29632 | 0.16899 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.395 |
| C2 | 0.000 | 1.366 | -0.064 |
| C3 | 1.183 | -0.683 | -0.064 |
| C4 | -1.183 | -0.683 | -0.064 |
| H5 | 0.000 | 1.440 | -1.162 |
| H6 | 1.247 | -0.720 | -1.162 |
| H7 | -1.247 | -0.720 | -1.162 |
| H8 | -0.882 | 1.876 | 0.314 |
| H9 | 0.882 | 1.876 | 0.314 |
| H10 | 2.066 | -0.174 | 0.314 |
| H11 | 1.184 | -1.702 | 0.314 |
| H12 | -1.184 | -1.702 | 0.314 |
| H13 | -2.066 | -0.174 | 0.314 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4412 | 1.4412 | 1.4412 | 2.1210 | 2.1210 | 2.1210 | 2.0749 | 2.0749 | 2.0749 | 2.0749 | 2.0749 | 2.0749 | C2 | 1.4412 | 2.3660 | 2.3660 | 1.1003 | 2.6668 | 2.6668 | 1.0871 | 1.0871 | 2.6044 | 3.3103 | 3.3103 | 2.6044 | C3 | 1.4412 | 2.3660 | 2.3660 | 2.6668 | 1.1003 | 2.6668 | 3.3103 | 2.6044 | 1.0871 | 1.0871 | 2.6044 | 3.3103 | C4 | 1.4412 | 2.3660 | 2.3660 | 2.6668 | 2.6668 | 1.1003 | 2.6044 | 3.3103 | 3.3103 | 2.6044 | 1.0871 | 1.0871 | H5 | 2.1210 | 1.1003 | 2.6668 | 2.6668 | 2.4941 | 2.4941 | 1.7740 | 1.7740 | 3.0085 | 3.6678 | 3.6678 | 3.0085 | H6 | 2.1210 | 2.6668 | 1.1003 | 2.6668 | 2.4941 | 2.4941 | 3.6678 | 3.0085 | 1.7740 | 1.7740 | 3.0085 | 3.6678 | H7 | 2.1210 | 2.6668 | 2.6668 | 1.1003 | 2.4941 | 2.4941 | 3.0085 | 3.6678 | 3.6678 | 3.0085 | 1.7740 | 1.7740 | H8 | 2.0749 | 1.0871 | 3.3103 | 2.6044 | 1.7740 | 3.6678 | 3.0085 | 1.7648 | 3.5911 | 4.1321 | 3.5911 | 2.3673 | H9 | 2.0749 | 1.0871 | 2.6044 | 3.3103 | 1.7740 | 3.0085 | 3.6678 | 1.7648 | 2.3673 | 3.5911 | 4.1321 | 3.5911 | H10 | 2.0749 | 2.6044 | 1.0871 | 3.3103 | 3.0085 | 1.7740 | 3.6678 | 3.5911 | 2.3673 | 1.7648 | 3.5911 | 4.1321 | H11 | 2.0749 | 3.3103 | 1.0871 | 2.6044 | 3.6678 | 1.7740 | 3.0085 | 4.1321 | 3.5911 | 1.7648 | 2.3673 | 3.5911 | H12 | 2.0749 | 3.3103 | 2.6044 | 1.0871 | 3.6678 | 3.0085 | 1.7740 | 3.5911 | 4.1321 | 3.5911 | 2.3673 | 1.7648 | H13 | 2.0749 | 2.6044 | 3.3103 | 1.0871 | 3.0085 | 3.6678 | 1.7740 | 2.3673 | 3.5911 | 4.1321 | 3.5911 | 1.7648 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.446 | N1 | C2 | H8 | 109.510 | |
| N1 | C2 | H9 | 109.510 | N1 | C3 | H6 | 112.446 | |
| N1 | C3 | H10 | 109.510 | N1 | C3 | H11 | 109.510 | |
| N1 | C4 | H7 | 112.446 | N1 | C4 | H12 | 109.510 | |
| N1 | C4 | H13 | 109.510 | C2 | N1 | C3 | 110.337 | |
| C2 | N1 | C4 | 110.337 | C3 | N1 | C4 | 110.337 | |
| H5 | C2 | H8 | 108.385 | H5 | C2 | H9 | 108.385 | |
| H6 | C3 | H10 | 108.385 | H6 | C3 | H11 | 108.385 | |
| H7 | C4 | H12 | 108.385 | H7 | C4 | H13 | 108.385 | |
| H8 | C2 | H9 | 108.521 | H10 | C3 | H11 | 108.521 | |
| H12 | C4 | H13 | 108.521 |