| |
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 | -173.930830 |
| Energy at 298.15K | -173.941562 |
| HF Energy | -173.285765 |
| Nuclear repulsion energy | 138.955195 |
| 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 | 3167 | 2974 | 48.23 | |||
| 2 | A1 | 3019 | 2835 | 182.14 | |||
| 3 | A1 | 1548 | 1454 | 21.03 | |||
| 4 | A1 | 1520 | 1428 | 0.76 | |||
| 5 | A1 | 1241 | 1166 | 29.88 | |||
| 6 | A1 | 861 | 808 | 26.46 | |||
| 7 | A1 | 391 | 367 | 9.55 | |||
| 8 | A2 | 3222 | 3027 | 0.00 | |||
| 9 | A2 | 1536 | 1443 | 0.00 | |||
| 10 | A2 | 1089 | 1022 | 0.00 | |||
| 11 | A2 | 251 | 236 | 0.00 | |||
| 12 | E | 3225 | 3029 | 35.50 | |||
| 12 | E | 3225 | 3029 | 35.50 | |||
| 13 | E | 3166 | 2974 | 25.88 | |||
| 13 | E | 3166 | 2974 | 25.88 | |||
| 14 | E | 3010 | 2827 | 53.25 | |||
| 14 | E | 3010 | 2827 | 53.25 | |||
| 15 | E | 1555 | 1461 | 9.86 | |||
| 15 | E | 1555 | 1461 | 9.86 | |||
| 16 | E | 1528 | 1436 | 6.97 | |||
| 16 | E | 1528 | 1436 | 6.97 | |||
| 17 | E | 1480 | 1390 | 0.79 | |||
| 17 | E | 1480 | 1390 | 0.79 | |||
| 18 | E | 1341 | 1259 | 16.77 | |||
| 18 | E | 1341 | 1259 | 16.77 | |||
| 19 | E | 1151 | 1081 | 9.19 | |||
| 19 | E | 1151 | 1081 | 9.19 | |||
| 20 | E | 1092 | 1025 | 15.79 | |||
| 20 | E | 1092 | 1025 | 15.79 | |||
| 21 | E | 429 | 403 | 0.01 | |||
| 21 | E | 429 | 403 | 0.01 | |||
| 22 | E | 288 | 271 | 0.45 | |||
| 22 | E | 288 | 271 | 0.45 |
| A | B | C |
|---|---|---|
| 0.29253 | 0.29253 | 0.16633 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.392 |
| C2 | 0.000 | 1.381 | -0.064 |
| C3 | 1.196 | -0.690 | -0.064 |
| C4 | -1.196 | -0.690 | -0.064 |
| H5 | 0.000 | 1.460 | -1.163 |
| H6 | 1.264 | -0.730 | -1.163 |
| H7 | -1.264 | -0.730 | -1.163 |
| H8 | -0.884 | 1.889 | 0.317 |
| H9 | 0.884 | 1.889 | 0.317 |
| H10 | 2.078 | -0.179 | 0.317 |
| H11 | 1.194 | -1.710 | 0.317 |
| H12 | -1.194 | -1.710 | 0.317 |
| H13 | -2.078 | -0.179 | 0.317 |
| X14 | 0.000 | 0.000 | 1.392 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4538 | 1.4538 | 1.4538 | 2.1330 | 2.1330 | 2.1330 | 2.0866 | 2.0866 | 2.0866 | 2.0866 | 2.0866 | 2.0866 | 1.0000 | C2 | 1.4538 | 2.3911 | 2.3911 | 1.1022 | 2.6946 | 2.6946 | 1.0884 | 1.0884 | 2.6255 | 3.3347 | 3.3347 | 2.6255 | 2.0063 | C3 | 1.4538 | 2.3911 | 2.3911 | 2.6946 | 1.1022 | 2.6946 | 3.3347 | 2.6255 | 1.0884 | 1.0884 | 2.6255 | 3.3347 | 2.0063 | C4 | 1.4538 | 2.3911 | 2.3911 | 2.6946 | 2.6946 | 1.1022 | 2.6255 | 3.3347 | 3.3347 | 2.6255 | 1.0884 | 1.0884 | 2.0063 | H5 | 2.1330 | 1.1022 | 2.6946 | 2.6946 | 2.5286 | 2.5286 | 1.7765 | 1.7765 | 3.0320 | 3.6964 | 3.6964 | 3.0320 | 2.9428 | H6 | 2.1330 | 2.6946 | 1.1022 | 2.6946 | 2.5286 | 2.5286 | 3.6964 | 3.0320 | 1.7765 | 1.7765 | 3.0320 | 3.6964 | 2.9428 | H7 | 2.1330 | 2.6946 | 2.6946 | 1.1022 | 2.5286 | 2.5286 | 3.0320 | 3.6964 | 3.6964 | 3.0320 | 1.7765 | 1.7765 | 2.9428 | H8 | 2.0866 | 1.0884 | 3.3347 | 2.6255 | 1.7765 | 3.6964 | 3.0320 | 1.7677 | 3.6118 | 4.1552 | 3.6118 | 2.3875 | 2.3460 | H9 | 2.0866 | 1.0884 | 2.6255 | 3.3347 | 1.7765 | 3.0320 | 3.6964 | 1.7677 | 2.3875 | 3.6118 | 4.1552 | 3.6118 | 2.3460 | H10 | 2.0866 | 2.6255 | 1.0884 | 3.3347 | 3.0320 | 1.7765 | 3.6964 | 3.6118 | 2.3875 | 1.7677 | 3.6118 | 4.1552 | 2.3460 | H11 | 2.0866 | 3.3347 | 1.0884 | 2.6255 | 3.6964 | 1.7765 | 3.0320 | 4.1552 | 3.6118 | 1.7677 | 2.3875 | 3.6118 | 2.3460 | H12 | 2.0866 | 3.3347 | 2.6255 | 1.0884 | 3.6964 | 3.0320 | 1.7765 | 3.6118 | 4.1552 | 3.6118 | 2.3875 | 1.7677 | 2.3460 | H13 | 2.0866 | 2.6255 | 3.3347 | 1.0884 | 3.0320 | 3.6964 | 1.7765 | 2.3875 | 3.6118 | 4.1552 | 3.6118 | 1.7677 | 2.3460 | X14 | 1.0000 | 2.0063 | 2.0063 | 2.0063 | 2.9428 | 2.9428 | 2.9428 | 2.3460 | 2.3460 | 2.3460 | 2.3460 | 2.3460 | 2.3460 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.402 | N1 | C2 | H8 | 109.493 | |
| N1 | C2 | H9 | 109.493 | N1 | C3 | H6 | 112.402 | |
| N1 | C3 | H10 | 109.493 | N1 | C3 | H11 | 109.493 | |
| N1 | C4 | H7 | 112.402 | N1 | C4 | H12 | 109.493 | |
| N1 | C4 | H13 | 109.493 | C2 | N1 | C3 | 110.644 | |
| C2 | N1 | C4 | 110.644 | C2 | N1 | X14 | 108.271 | |
| C3 | N1 | C4 | 110.644 | C3 | N1 | X14 | 108.271 | |
| C4 | N1 | X14 | 108.271 | H5 | C2 | H8 | 108.386 | |
| H5 | C2 | H9 | 108.386 | H6 | C3 | H10 | 108.386 | |
| H6 | C3 | H11 | 108.386 | H7 | C4 | H12 | 108.386 | |
| H7 | C4 | H13 | 108.386 | H8 | C2 | H9 | 108.601 | |
| H10 | C3 | H11 | 108.601 | H12 | C4 | H13 | 108.601 |