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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 | -263.500868 |
| Energy at 298.15K | -263.506618 |
| HF Energy | -262.645377 |
| Nuclear repulsion energy | 207.138241 |
| 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 | 3262 | 3074 | 3.89 | |||
| 2 | A1 | 3242 | 3054 | 0.97 | |||
| 3 | A1 | 1636 | 1541 | 6.82 | |||
| 4 | A1 | 1504 | 1417 | 3.00 | |||
| 5 | A1 | 1317 | 1241 | 0.00 | |||
| 6 | A1 | 1201 | 1132 | 0.19 | |||
| 7 | A1 | 1109 | 1045 | 8.39 | |||
| 8 | A1 | 1002 | 944 | 6.77 | |||
| 9 | A1 | 680 | 640 | 2.49 | |||
| 10 | A2 | 948 | 893 | 0.00 | |||
| 11 | A2 | 935 | 881 | 0.00 | |||
| 12 | A2 | 706 | 665 | 0.00 | |||
| 13 | A2 | 362 | 341 | 0.00 | |||
| 14 | B1 | 951 | 896 | 0.01 | |||
| 15 | B1 | 764 | 720 | 41.01 | |||
| 16 | B1 | 371 | 349 | 9.73 | |||
| 17 | B2 | 3252 | 3064 | 16.25 | |||
| 18 | B2 | 3236 | 3049 | 4.31 | |||
| 19 | B2 | 1632 | 1538 | 5.87 | |||
| 20 | B2 | 1455 | 1371 | 18.01 | |||
| 21 | B2 | 1327 | 1251 | 2.36 | |||
| 22 | B2 | 1106 | 1042 | 1.95 | |||
| 23 | B2 | 1070 | 1008 | 1.16 | |||
| 24 | B2 | 629 | 593 | 0.01 |
| A | B | C |
|---|---|---|
| 0.20746 | 0.19777 | 0.10125 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.692 | 1.182 |
| C2 | 0.000 | -0.692 | 1.182 |
| C3 | 0.000 | -1.324 | -0.063 |
| C4 | 0.000 | 1.324 | -0.063 |
| H5 | 0.000 | 1.271 | 2.101 |
| H6 | 0.000 | -1.271 | 2.101 |
| H7 | 0.000 | -2.408 | -0.149 |
| H8 | 0.000 | 2.408 | -0.149 |
| N9 | 0.000 | 0.674 | -1.237 |
| N10 | 0.000 | -0.674 | -1.237 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3847 | 2.3699 | 1.3960 | 1.0860 | 2.1677 | 3.3736 | 2.1709 | 2.4191 | 2.7781 | C2 | 1.3847 | 1.3960 | 2.3699 | 2.1677 | 1.0860 | 2.1709 | 3.3736 | 2.7781 | 2.4191 | C3 | 2.3699 | 1.3960 | 2.6489 | 3.3790 | 2.1644 | 1.0870 | 3.7335 | 2.3176 | 1.3426 | C4 | 1.3960 | 2.3699 | 2.6489 | 2.1644 | 3.3790 | 3.7335 | 1.0870 | 1.3426 | 2.3176 | H5 | 1.0860 | 2.1677 | 3.3790 | 2.1644 | 2.5419 | 4.3120 | 2.5202 | 3.3911 | 3.8632 | H6 | 2.1677 | 1.0860 | 2.1644 | 3.3790 | 2.5419 | 2.5202 | 4.3120 | 3.8632 | 3.3911 | H7 | 3.3736 | 2.1709 | 1.0870 | 3.7335 | 4.3120 | 2.5202 | 4.8161 | 3.2685 | 2.0479 | H8 | 2.1709 | 3.3736 | 3.7335 | 1.0870 | 2.5202 | 4.3120 | 4.8161 | 2.0479 | 3.2685 | N9 | 2.4191 | 2.7781 | 2.3176 | 1.3426 | 3.3911 | 3.8632 | 3.2685 | 2.0479 | 1.3473 | N10 | 2.7781 | 2.4191 | 1.3426 | 2.3176 | 3.8632 | 3.3911 | 2.0479 | 3.2685 | 1.3473 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 116.923 | C1 | C2 | H6 | 122.193 | |
| C1 | C4 | H8 | 121.427 | C1 | C4 | N9 | 124.083 | |
| C2 | C1 | C4 | 116.923 | C2 | C1 | H5 | 122.193 | |
| C2 | C3 | H7 | 121.427 | C2 | C3 | N10 | 124.083 | |
| C3 | C2 | H6 | 120.884 | C3 | N10 | N9 | 118.993 | |
| C4 | C1 | H5 | 120.884 | C4 | N9 | N10 | 118.993 | |
| H7 | C3 | N10 | 114.489 | H8 | C4 | N9 | 114.489 |
Electronic state