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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 | -174.090527 |
| Energy at 298.15K | -174.101217 |
| HF Energy | -173.338434 |
| Nuclear repulsion energy | 139.365980 |
| 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 | 3118 | 2967 | 37.82 | |||
| 2 | A1 | 2974 | 2830 | 149.79 | |||
| 3 | A1 | 1519 | 1445 | 26.99 | |||
| 4 | A1 | 1486 | 1414 | 1.14 | |||
| 5 | A1 | 1222 | 1162 | 22.21 | |||
| 6 | A1 | 859 | 818 | 22.35 | |||
| 7 | A1 | 377 | 358 | 7.65 | |||
| 8 | A2 | 3168 | 3014 | 0.00 | |||
| 9 | A2 | 1503 | 1430 | 0.00 | |||
| 10 | A2 | 1072 | 1020 | 0.00 | |||
| 11 | A2 | 251 | 239 | 0.00 | |||
| 12 | E | 3171 | 3017 | 31.84 | |||
| 12 | E | 3171 | 3017 | 31.84 | |||
| 13 | E | 3117 | 2966 | 24.63 | |||
| 13 | E | 3117 | 2966 | 24.63 | |||
| 14 | E | 2968 | 2824 | 38.50 | |||
| 14 | E | 2968 | 2824 | 38.50 | |||
| 15 | E | 1526 | 1452 | 8.85 | |||
| 15 | E | 1526 | 1452 | 8.85 | |||
| 16 | E | 1498 | 1426 | 7.21 | |||
| 16 | E | 1498 | 1426 | 7.21 | |||
| 17 | E | 1446 | 1376 | 0.42 | |||
| 17 | E | 1446 | 1376 | 0.42 | |||
| 18 | E | 1316 | 1252 | 14.71 | |||
| 18 | E | 1316 | 1252 | 14.71 | |||
| 19 | E | 1132 | 1077 | 8.77 | |||
| 19 | E | 1132 | 1077 | 8.77 | |||
| 20 | E | 1078 | 1026 | 15.59 | |||
| 20 | E | 1078 | 1026 | 15.59 | |||
| 21 | E | 421 | 400 | 0.01 | |||
| 21 | E | 421 | 400 | 0.01 | |||
| 22 | E | 289 | 275 | 0.41 | |||
| 22 | E | 289 | 275 | 0.41 |
| A | B | C |
|---|---|---|
| 0.29471 | 0.29471 | 0.16819 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.398 |
| C2 | 0.000 | 1.370 | -0.065 |
| C3 | 1.186 | -0.685 | -0.065 |
| C4 | -1.186 | -0.685 | -0.065 |
| H5 | 0.000 | 1.445 | -1.164 |
| H6 | 1.252 | -0.723 | -1.164 |
| H7 | -1.252 | -0.723 | -1.164 |
| H8 | -0.884 | 1.883 | 0.312 |
| H9 | 0.884 | 1.883 | 0.312 |
| H10 | 2.072 | -0.176 | 0.312 |
| H11 | 1.189 | -1.706 | 0.312 |
| H12 | -1.189 | -1.706 | 0.312 |
| H13 | -2.072 | -0.176 | 0.312 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4459 | 1.4459 | 1.4459 | 2.1278 | 2.1278 | 2.1278 | 2.0814 | 2.0814 | 2.0814 | 2.0814 | 2.0814 | 2.0814 | C2 | 1.4459 | 2.3730 | 2.3730 | 1.1020 | 2.6750 | 2.6750 | 1.0886 | 1.0886 | 2.6127 | 3.3195 | 3.3195 | 2.6127 | C3 | 1.4459 | 2.3730 | 2.3730 | 2.6750 | 1.1020 | 2.6750 | 3.3195 | 2.6127 | 1.0886 | 1.0886 | 2.6127 | 3.3195 | C4 | 1.4459 | 2.3730 | 2.3730 | 2.6750 | 2.6750 | 1.1020 | 2.6127 | 3.3195 | 3.3195 | 2.6127 | 1.0886 | 1.0886 | H5 | 2.1278 | 1.1020 | 2.6750 | 2.6750 | 2.5036 | 2.5036 | 1.7748 | 1.7748 | 3.0169 | 3.6777 | 3.6777 | 3.0169 | H6 | 2.1278 | 2.6750 | 1.1020 | 2.6750 | 2.5036 | 2.5036 | 3.6777 | 3.0169 | 1.7748 | 1.7748 | 3.0169 | 3.6777 | H7 | 2.1278 | 2.6750 | 2.6750 | 1.1020 | 2.5036 | 2.5036 | 3.0169 | 3.6777 | 3.6777 | 3.0169 | 1.7748 | 1.7748 | H8 | 2.0814 | 1.0886 | 3.3195 | 2.6127 | 1.7748 | 3.6777 | 3.0169 | 1.7671 | 3.6020 | 4.1443 | 3.6020 | 2.3772 | H9 | 2.0814 | 1.0886 | 2.6127 | 3.3195 | 1.7748 | 3.0169 | 3.6777 | 1.7671 | 2.3772 | 3.6020 | 4.1443 | 3.6020 | H10 | 2.0814 | 2.6127 | 1.0886 | 3.3195 | 3.0169 | 1.7748 | 3.6777 | 3.6020 | 2.3772 | 1.7671 | 3.6020 | 4.1443 | H11 | 2.0814 | 3.3195 | 1.0886 | 2.6127 | 3.6777 | 1.7748 | 3.0169 | 4.1443 | 3.6020 | 1.7671 | 2.3772 | 3.6020 | H12 | 2.0814 | 3.3195 | 2.6127 | 1.0886 | 3.6777 | 3.0169 | 1.7748 | 3.6020 | 4.1443 | 3.6020 | 2.3772 | 1.7671 | H13 | 2.0814 | 2.6127 | 3.3195 | 1.0886 | 3.0169 | 3.6777 | 1.7748 | 2.3772 | 3.6020 | 4.1443 | 3.6020 | 1.7671 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.564 | N1 | C2 | H8 | 109.611 | |
| N1 | C2 | H9 | 109.611 | N1 | C3 | H6 | 112.563 | |
| N1 | C3 | H10 | 109.611 | N1 | C3 | H11 | 109.611 | |
| N1 | C4 | H7 | 112.563 | N1 | C4 | H12 | 109.611 | |
| N1 | C4 | H13 | 109.611 | C2 | N1 | C3 | 110.291 | |
| C2 | N1 | C4 | 110.291 | C3 | N1 | C4 | 110.291 | |
| H5 | C2 | H8 | 108.226 | H5 | C2 | H9 | 108.226 | |
| H6 | C3 | H10 | 108.226 | H6 | C3 | H11 | 108.226 | |
| H7 | C4 | H12 | 108.226 | H7 | C4 | H13 | 108.226 | |
| H8 | C2 | H9 | 108.509 | H10 | C3 | H11 | 108.509 | |
| H12 | C4 | H13 | 108.509 |