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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -189.892310 |
| Energy at 298.15K | -189.902778 |
| Nuclear repulsion energy | 136.628105 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3534 | 3359 | 0.06 | |||
| 2 | A | 3185 | 3027 | 2.01 | |||
| 3 | A | 3140 | 2985 | 17.90 | |||
| 4 | A | 3052 | 2901 | 86.00 | |||
| 5 | A | 1549 | 1472 | 1.01 | |||
| 6 | A | 1521 | 1446 | 1.10 | |||
| 7 | A | 1494 | 1420 | 0.04 | |||
| 8 | A | 1446 | 1375 | 0.00 | |||
| 9 | A | 1276 | 1212 | 15.87 | |||
| 10 | A | 1170 | 1112 | 0.47 | |||
| 11 | A | 1143 | 1086 | 0.47 | |||
| 12 | A | 953 | 906 | 20.60 | |||
| 13 | A | 766 | 728 | 124.31 | |||
| 14 | A | 344 | 327 | 8.02 | |||
| 15 | A | 330 | 313 | 0.09 | |||
| 16 | A | 185 | 176 | 1.08 | |||
| 17 | B | 3551 | 3375 | 1.10 | |||
| 18 | B | 3185 | 3027 | 43.80 | |||
| 19 | B | 3138 | 2983 | 61.76 | |||
| 20 | B | 3039 | 2888 | 9.33 | |||
| 21 | B | 1522 | 1446 | 10.86 | |||
| 22 | B | 1485 | 1411 | 16.59 | |||
| 23 | B | 1449 | 1377 | 0.30 | |||
| 24 | B | 1433 | 1362 | 0.92 | |||
| 25 | B | 1179 | 1120 | 2.14 | |||
| 26 | B | 1146 | 1089 | 19.36 | |||
| 27 | B | 1044 | 992 | 0.65 | |||
| 28 | B | 819 | 778 | 31.94 | |||
| 29 | B | 512 | 487 | 2.26 | |||
| 30 | B | 237 | 225 | 0.87 |
| A | B | C |
|---|---|---|
| 0.48932 | 0.18772 | 0.15410 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.162 | 0.695 | -0.693 |
| N2 | 0.162 | -0.695 | -0.693 |
| C3 | 0.162 | 1.429 | 0.531 |
| C4 | -0.162 | -1.429 | 0.531 |
| H5 | -1.170 | 0.744 | -0.857 |
| H6 | 1.170 | -0.744 | -0.857 |
| H7 | -0.103 | 2.485 | 0.372 |
| H8 | -0.345 | 1.082 | 1.452 |
| H9 | 1.251 | 1.378 | 0.700 |
| H10 | 0.103 | -2.485 | 0.372 |
| H11 | 0.345 | -1.082 | 1.452 |
| H12 | -1.251 | -1.378 | 0.700 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4273 | 1.4631 | 2.4509 | 1.0220 | 1.9676 | 2.0839 | 2.1876 | 2.0984 | 3.3644 | 2.8313 | 2.7244 | N2 | 1.4273 | 2.4509 | 1.4631 | 1.9676 | 1.0220 | 3.3644 | 2.8313 | 2.7244 | 2.0839 | 2.1876 | 2.0984 | C3 | 1.4631 | 2.4509 | 2.8756 | 2.0415 | 2.7678 | 1.1012 | 1.1077 | 1.1027 | 3.9178 | 2.6805 | 3.1466 | C4 | 2.4509 | 1.4631 | 2.8756 | 2.7678 | 2.0415 | 3.9178 | 2.6805 | 3.1466 | 1.1012 | 1.1077 | 1.1027 | H5 | 1.0220 | 1.9676 | 2.0415 | 2.7678 | 2.7726 | 2.3831 | 2.4754 | 2.9469 | 3.6823 | 3.3105 | 2.6332 | H6 | 1.9676 | 1.0220 | 2.7678 | 2.0415 | 2.7726 | 3.6823 | 3.3105 | 2.6332 | 2.3831 | 2.4754 | 2.9469 | H7 | 2.0839 | 3.3644 | 1.1012 | 3.9178 | 2.3831 | 3.6823 | 1.7880 | 1.7798 | 4.9753 | 3.7542 | 4.0434 | H8 | 2.1876 | 2.8313 | 1.1077 | 2.6805 | 2.4754 | 3.3105 | 1.7880 | 1.7883 | 3.7542 | 2.2706 | 2.7268 | H9 | 2.0984 | 2.7244 | 1.1027 | 3.1466 | 2.9469 | 2.6332 | 1.7798 | 1.7883 | 4.0434 | 2.7268 | 3.7214 | H10 | 3.3644 | 2.0839 | 3.9178 | 1.1012 | 3.6823 | 2.3831 | 4.9753 | 3.7542 | 4.0434 | 1.7880 | 1.7798 | H11 | 2.8313 | 2.1876 | 2.6805 | 1.1077 | 3.3105 | 2.4754 | 3.7542 | 2.2706 | 2.7268 | 1.7880 | 1.7883 | H12 | 2.7244 | 2.0984 | 3.1466 | 1.1027 | 2.6332 | 2.9469 | 4.0434 | 2.7268 | 3.7214 | 1.7798 | 1.7883 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 115.975 | N1 | N2 | H6 | 105.709 | |
| N1 | C3 | H7 | 107.882 | N1 | C3 | H8 | 115.944 | |
| N1 | C3 | H9 | 108.930 | N2 | N1 | C3 | 115.975 | |
| N2 | N1 | H5 | 105.709 | N2 | C4 | H10 | 107.882 | |
| N2 | C4 | H11 | 115.944 | N2 | C4 | H12 | 108.930 | |
| C3 | N1 | H5 | 109.186 | C4 | N2 | H6 | 109.186 | |
| H7 | C3 | H8 | 108.088 | H7 | C3 | H9 | 107.721 | |
| H8 | C3 | H9 | 108.002 | H10 | C4 | H11 | 108.088 | |
| H10 | C4 | H12 | 107.721 | H11 | C4 | H12 | 108.002 |