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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 | -172.743563 |
| Energy at 298.15K | -172.754186 |
| HF Energy | -172.307104 |
| Nuclear repulsion energy | 136.051661 |
| 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 | 3051 | 2957 | 49.22 | |||
| 2 | A1 | 2931 | 2840 | 141.00 | |||
| 3 | A1 | 1578 | 1530 | 19.63 | |||
| 4 | A1 | 1525 | 1478 | 0.08 | |||
| 5 | A1 | 1233 | 1195 | 7.99 | |||
| 6 | A1 | 769 | 746 | 15.42 | |||
| 7 | A1 | 345 | 335 | 13.52 | |||
| 8 | A2 | 3086 | 2991 | 0.00 | |||
| 9 | A2 | 1575 | 1527 | 0.00 | |||
| 10 | A2 | 1081 | 1048 | 0.00 | |||
| 11 | A2 | 281 | 272 | 0.00 | |||
| 12 | E | 3093 | 2997 | 42.13 | |||
| 12 | E | 3093 | 2997 | 42.13 | |||
| 13 | E | 3046 | 2952 | 24.97 | |||
| 13 | E | 3046 | 2952 | 24.97 | |||
| 14 | E | 2921 | 2831 | 27.97 | |||
| 14 | E | 2921 | 2831 | 27.97 | |||
| 15 | E | 1588 | 1540 | 3.04 | |||
| 15 | E | 1588 | 1540 | 3.04 | |||
| 16 | E | 1560 | 1512 | 11.31 | |||
| 16 | E | 1560 | 1512 | 11.31 | |||
| 17 | E | 1489 | 1443 | 0.25 | |||
| 17 | E | 1489 | 1443 | 0.25 | |||
| 18 | E | 1297 | 1257 | 3.23 | |||
| 18 | E | 1297 | 1257 | 3.23 | |||
| 19 | E | 1148 | 1113 | 11.15 | |||
| 19 | E | 1148 | 1113 | 11.15 | |||
| 20 | E | 1030 | 998 | 20.06 | |||
| 20 | E | 1030 | 998 | 20.06 | |||
| 21 | E | 419 | 406 | 0.15 | |||
| 21 | E | 419 | 406 | 0.15 | |||
| 22 | E | 273 | 265 | 0.69 | |||
| 22 | E | 273 | 265 | 0.69 |
| A | B | C |
|---|---|---|
| 0.27920 | 0.27920 | 0.15824 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.394 |
| C2 | 0.000 | 1.419 | -0.067 |
| C3 | 1.229 | -0.709 | -0.067 |
| C4 | -1.229 | -0.709 | -0.067 |
| H5 | 0.000 | 1.513 | -1.174 |
| H6 | 1.310 | -0.757 | -1.174 |
| H7 | -1.310 | -0.757 | -1.174 |
| H8 | -0.894 | 1.921 | 0.328 |
| H9 | 0.894 | 1.921 | 0.328 |
| H10 | 2.111 | -0.187 | 0.328 |
| H11 | 1.217 | -1.735 | 0.328 |
| H12 | -1.217 | -1.735 | 0.328 |
| H13 | -2.111 | -0.187 | 0.328 |
| X14 | 0.000 | 0.000 | 1.394 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4918 | 1.4918 | 1.4918 | 2.1789 | 2.1789 | 2.1789 | 2.1200 | 2.1200 | 2.1200 | 2.1200 | 2.1200 | 2.1200 | 1.0000 | C2 | 1.4918 | 2.4572 | 2.4572 | 1.1104 | 2.7700 | 2.7700 | 1.0989 | 1.0989 | 2.6812 | 3.4030 | 3.4030 | 2.6812 | 2.0368 | C3 | 1.4918 | 2.4572 | 2.4572 | 2.7700 | 1.1104 | 2.7700 | 3.4030 | 2.6812 | 1.0989 | 1.0989 | 2.6812 | 3.4030 | 2.0368 | C4 | 1.4918 | 2.4572 | 2.4572 | 2.7700 | 2.7700 | 1.1104 | 2.6812 | 3.4030 | 3.4030 | 2.6812 | 1.0989 | 1.0989 | 2.0368 | H5 | 2.1789 | 1.1104 | 2.7700 | 2.7700 | 2.6210 | 2.6210 | 1.7946 | 1.7946 | 3.0985 | 3.7795 | 3.7795 | 3.0985 | 2.9805 | H6 | 2.1789 | 2.7700 | 1.1104 | 2.7700 | 2.6210 | 2.6210 | 3.7795 | 3.0985 | 1.7946 | 1.7946 | 3.0985 | 3.7795 | 2.9805 | H7 | 2.1789 | 2.7700 | 2.7700 | 1.1104 | 2.6210 | 2.6210 | 3.0985 | 3.7795 | 3.7795 | 3.0985 | 1.7946 | 1.7946 | 2.9805 | H8 | 2.1200 | 1.0989 | 3.4030 | 2.6812 | 1.7946 | 3.7795 | 3.0985 | 1.7873 | 3.6702 | 4.2214 | 3.6702 | 2.4342 | 2.3720 | H9 | 2.1200 | 1.0989 | 2.6812 | 3.4030 | 1.7946 | 3.0985 | 3.7795 | 1.7873 | 2.4342 | 3.6702 | 4.2214 | 3.6702 | 2.3720 | H10 | 2.1200 | 2.6812 | 1.0989 | 3.4030 | 3.0985 | 1.7946 | 3.7795 | 3.6702 | 2.4342 | 1.7873 | 3.6702 | 4.2214 | 2.3720 | H11 | 2.1200 | 3.4030 | 1.0989 | 2.6812 | 3.7795 | 1.7946 | 3.0985 | 4.2214 | 3.6702 | 1.7873 | 2.4342 | 3.6702 | 2.3720 | H12 | 2.1200 | 3.4030 | 2.6812 | 1.0989 | 3.7795 | 3.0985 | 1.7946 | 3.6702 | 4.2214 | 3.6702 | 2.4342 | 1.7873 | 2.3720 | H13 | 2.1200 | 2.6812 | 3.4030 | 1.0989 | 3.0985 | 3.7795 | 1.7946 | 2.4342 | 3.6702 | 4.2214 | 3.6702 | 1.7873 | 2.3720 | X14 | 1.0000 | 2.0368 | 2.0368 | 2.0368 | 2.9805 | 2.9805 | 2.9805 | 2.3720 | 2.3720 | 2.3720 | 2.3720 | 2.3720 | 2.3720 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.903 | N1 | C2 | H8 | 108.882 | |
| N1 | C2 | H9 | 108.882 | N1 | C3 | H6 | 112.903 | |
| N1 | C3 | H10 | 108.881 | N1 | C3 | H11 | 108.882 | |
| N1 | C4 | H7 | 112.903 | N1 | C4 | H12 | 108.882 | |
| N1 | C4 | H13 | 108.881 | C2 | N1 | C3 | 110.884 | |
| C2 | N1 | C4 | 110.884 | C2 | N1 | X14 | 108.019 | |
| C3 | N1 | C4 | 110.884 | C3 | N1 | X14 | 108.019 | |
| C4 | N1 | X14 | 108.019 | H5 | C2 | H8 | 108.643 | |
| H5 | C2 | H9 | 108.643 | H6 | C3 | H10 | 108.643 | |
| H6 | C3 | H11 | 108.643 | H7 | C4 | H12 | 108.643 | |
| H7 | C4 | H13 | 108.643 | H8 | C2 | H9 | 108.815 | |
| H10 | C3 | H11 | 108.815 | H12 | C4 | H13 | 108.815 |
Electronic state