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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -34.069538 |
| Energy at 298.15K | |
| HF Energy | -33.648140 |
| Nuclear repulsion energy | 66.916085 |
| 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 | 3140 | 3065 | 2.84 | |||
| 2 | A1 | 2960 | 2889 | 26.17 | |||
| 3 | A1 | 1504 | 1468 | 0.03 | |||
| 4 | A1 | 1452 | 1417 | 9.32 | |||
| 5 | A1 | 1339 | 1307 | 13.45 | |||
| 6 | A1 | 1083 | 1057 | 8.01 | |||
| 7 | A1 | 800 | 781 | 0.29 | |||
| 8 | A1 | 340 | 331 | 0.71 | |||
| 9 | A2 | 3062 | 2988 | 0.00 | |||
| 10 | A2 | 1492 | 1456 | 0.00 | |||
| 11 | A2 | 1055 | 1030 | 0.00 | |||
| 12 | A2 | 437 | 427 | 0.00 | |||
| 13 | A2 | 165i | 161i | 0.00 | |||
| 14 | B1 | 3061 | 2987 | 60.52 | |||
| 15 | B1 | 1519 | 1482 | 25.85 | |||
| 16 | B1 | 949 | 927 | 8.97 | |||
| 17 | B1 | 185 | 180 | 0.58 | |||
| 18 | B2 | 3138 | 3063 | 37.16 | |||
| 19 | B2 | 2957 | 2886 | 3.04 | |||
| 20 | B2 | 1484 | 1448 | 15.19 | |||
| 21 | B2 | 1421 | 1387 | 0.54 | |||
| 22 | B2 | 1168 | 1140 | 3.18 | |||
| 23 | B2 | 879 | 858 | 7.25 | |||
| 24 | B2 | 572 | 559 | 0.05 |
| A | B | C |
|---|---|---|
| 0.50838 | 0.20709 | 0.15605 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.660 | 0.811 |
| N2 | 0.000 | -0.660 | 0.811 |
| C3 | 0.000 | 1.415 | -0.528 |
| C4 | 0.000 | -1.415 | -0.528 |
| H5 | 0.000 | 2.479 | -0.270 |
| H6 | 0.000 | -2.479 | -0.270 |
| H7 | 0.900 | 1.171 | -1.121 |
| H8 | -0.900 | 1.171 | -1.121 |
| H9 | -0.900 | -1.171 | -1.121 |
| H10 | 0.900 | -1.171 | -1.121 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.3201 | 1.5369 | 2.4691 | 2.1160 | 3.3200 | 2.1916 | 2.1916 | 2.8098 | 2.8098 | N2 | 1.3201 | 2.4691 | 1.5369 | 3.3200 | 2.1160 | 2.8098 | 2.8098 | 2.1916 | 2.1916 | C3 | 1.5369 | 2.4691 | 2.8290 | 1.0951 | 3.9019 | 1.1049 | 1.1049 | 2.8013 | 2.8013 | C4 | 2.4691 | 1.5369 | 2.8290 | 3.9019 | 1.0951 | 2.8013 | 2.8013 | 1.1049 | 1.1049 | H5 | 2.1160 | 3.3200 | 1.0951 | 3.9019 | 4.9577 | 1.8009 | 1.8009 | 3.8543 | 3.8543 | H6 | 3.3200 | 2.1160 | 3.9019 | 1.0951 | 4.9577 | 3.8543 | 3.8543 | 1.8009 | 1.8009 | H7 | 2.1916 | 2.8098 | 1.1049 | 2.8013 | 1.8009 | 3.8543 | 1.8003 | 2.9542 | 2.3423 | H8 | 2.1916 | 2.8098 | 1.1049 | 2.8013 | 1.8009 | 3.8543 | 1.8003 | 2.3423 | 2.9542 | H9 | 2.8098 | 2.1916 | 2.8013 | 1.1049 | 3.8543 | 1.8009 | 2.9542 | 2.3423 | 1.8003 | H10 | 2.8098 | 2.1916 | 2.8013 | 1.1049 | 3.8543 | 1.8009 | 2.3423 | 2.9542 | 1.8003 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.400 | N1 | C3 | H5 | 105.798 | |
| N1 | C3 | H7 | 111.055 | N1 | C3 | H8 | 111.055 | |
| N2 | N1 | C3 | 119.400 | N2 | C4 | H6 | 105.798 | |
| N2 | C4 | H9 | 111.055 | N2 | C4 | H10 | 111.055 | |
| H5 | C3 | H7 | 109.892 | H5 | C3 | H8 | 109.892 | |
| H6 | C4 | H9 | 109.892 | H6 | C4 | H10 | 109.892 | |
| H7 | C3 | H8 | 109.107 | H9 | C4 | H10 | 109.107 |