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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 | -174.045646 |
| Energy at 298.15K | -174.056349 |
| Nuclear repulsion energy |
| 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 | 3122 | 2952 | 41.99 | |||
| 2 | A1 | 3003 | 2839 | 118.13 | |||
| 3 | A1 | 1539 | 1455 | 19.78 | |||
| 4 | A1 | 1517 | 1434 | 0.06 | |||
| 5 | A1 | 1242 | 1175 | 15.67 | |||
| 6 | A1 | 862 | 815 | 17.56 | |||
| 7 | A1 | 373 | 353 | 8.52 | |||
| 8 | A2 | 3162 | 2989 | 0.00 | |||
| 9 | A2 | 1524 | 1441 | 0.00 | |||
| 10 | A2 | 1086 | 1027 | 0.00 | |||
| 11 | A2 | 252 | 238 | 0.00 | |||
| 12 | E | 3167 | 2994 | 35.64 | |||
| 12 | E | 3167 | 2994 | 35.64 | |||
| 13 | E | 3119 | 2949 | 23.75 | |||
| 13 | E | 3119 | 2949 | 23.75 | |||
| 14 | E | 2993 | 2830 | 32.05 | |||
| 14 | E | 2993 | 2830 | 32.05 | |||
| 15 | E | 1545 | 1461 | 6.60 | |||
| 15 | E | 1545 | 1461 | 6.60 | |||
| 16 | E | 1517 | 1434 | 7.11 | |||
| 16 | E | 1517 | 1434 | 7.11 | |||
| 17 | E | 1473 | 1393 | 1.40 | |||
| 17 | E | 1473 | 1393 | 1.40 | |||
| 18 | E | 1342 | 1269 | 11.76 | |||
| 18 | E | 1342 | 1269 | 11.76 | |||
| 19 | E | 1143 | 1080 | 9.12 | |||
| 19 | E | 1143 | 1080 | 9.12 | |||
| 20 | E | 1089 | 1030 | 15.48 | |||
| 20 | E | 1089 | 1030 | 15.47 | |||
| 21 | E | 428 | 405 | 0.04 | |||
| 21 | E | 428 | 405 | 0.04 | |||
| 22 | E | 284 | 268 | 0.39 | |||
| 22 | E | 284 | 268 | 0.39 |
| A | B | C |
|---|---|---|
| 0.29217 | 0.29217 | 0.16627 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.390 |
| C2 | 0.000 | 1.378 | -0.064 |
| C3 | 1.193 | -0.689 | -0.064 |
| C4 | -1.193 | -0.689 | -0.064 |
| H5 | 0.000 | 1.471 | -1.164 |
| H6 | 1.274 | -0.735 | -1.164 |
| H7 | -1.274 | -0.735 | -1.164 |
| H8 | -0.885 | 1.891 | 0.319 |
| H9 | 0.885 | 1.891 | 0.319 |
| H10 | 2.080 | -0.179 | 0.319 |
| H11 | 1.195 | -1.712 | 0.319 |
| H12 | -1.195 | -1.712 | 0.319 |
| H13 | -2.080 | -0.179 | 0.319 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4505 | 1.4505 | 1.4505 | 2.1396 | 2.1396 | 2.1396 | 2.0890 | 2.0890 | 2.0890 | 2.0890 | 2.0890 | 2.0890 | C2 | 1.4505 | 2.3862 | 2.3862 | 1.1042 | 2.7014 | 2.7014 | 1.0924 | 1.0924 | 2.6261 | 3.3347 | 3.3347 | 2.6261 | C3 | 1.4505 | 2.3862 | 2.3862 | 2.7014 | 1.1042 | 2.7014 | 3.3347 | 2.6261 | 1.0924 | 1.0924 | 2.6261 | 3.3347 | C4 | 1.4505 | 2.3862 | 2.3862 | 2.7014 | 2.7014 | 1.1042 | 2.6261 | 3.3347 | 3.3347 | 2.6261 | 1.0924 | 1.0924 | H5 | 2.1396 | 1.1042 | 2.7014 | 2.7014 | 2.5472 | 2.5472 | 1.7776 | 1.7776 | 3.0411 | 3.7090 | 3.7090 | 3.0411 | H6 | 2.1396 | 2.7014 | 1.1042 | 2.7014 | 2.5472 | 2.5472 | 3.7090 | 3.0411 | 1.7776 | 1.7776 | 3.0411 | 3.7090 | H7 | 2.1396 | 2.7014 | 2.7014 | 1.1042 | 2.5472 | 2.5472 | 3.0411 | 3.7090 | 3.7090 | 3.0411 | 1.7776 | 1.7776 | H8 | 2.0890 | 1.0924 | 3.3347 | 2.6261 | 1.7776 | 3.7090 | 3.0411 | 1.7701 | 3.6161 | 4.1602 | 3.6161 | 2.3901 | H9 | 2.0890 | 1.0924 | 2.6261 | 3.3347 | 1.7776 | 3.0411 | 3.7090 | 1.7701 | 2.3901 | 3.6161 | 4.1602 | 3.6161 | H10 | 2.0890 | 2.6261 | 1.0924 | 3.3347 | 3.0411 | 1.7776 | 3.7090 | 3.6161 | 2.3901 | 1.7701 | 3.6161 | 4.1602 | H11 | 2.0890 | 3.3347 | 1.0924 | 2.6261 | 3.7090 | 1.7776 | 3.0411 | 4.1602 | 3.6161 | 1.7701 | 2.3901 | 3.6161 | H12 | 2.0890 | 3.3347 | 2.6261 | 1.0924 | 3.7090 | 3.0411 | 1.7776 | 3.6161 | 4.1602 | 3.6161 | 2.3901 | 1.7701 | H13 | 2.0890 | 2.6261 | 3.3347 | 1.0924 | 3.0411 | 3.7090 | 1.7776 | 2.3901 | 3.6161 | 4.1602 | 3.6161 | 1.7701 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 113.059 | N1 | C2 | H8 | 109.668 | |
| N1 | C2 | H9 | 109.668 | N1 | C3 | H6 | 113.059 | |
| N1 | C3 | H10 | 109.668 | N1 | C3 | H11 | 109.668 | |
| N1 | C4 | H7 | 113.059 | N1 | C4 | H12 | 109.668 | |
| N1 | C4 | H13 | 109.668 | C2 | N1 | C3 | 110.683 | |
| C2 | N1 | C4 | 110.683 | C3 | N1 | C4 | 110.683 | |
| H5 | C2 | H8 | 108.045 | H5 | C2 | H9 | 108.045 | |
| H6 | C3 | H10 | 108.045 | H6 | C3 | H11 | 108.045 | |
| H7 | C4 | H12 | 108.045 | H7 | C4 | H13 | 108.045 | |
| H8 | C2 | H9 | 108.226 | H10 | C3 | H11 | 108.226 | |
| H12 | C4 | H13 | 108.226 |