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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 | -44.028094 |
| Energy at 298.15K | -44.022556 |
| HF Energy | -43.451365 |
| Nuclear repulsion energy | 102.053612 |
| 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 | 3178 | 3102 | 8.72 | |||
| 2 | A1 | 3158 | 3082 | 7.02 | |||
| 3 | A1 | 1541 | 1504 | 4.98 | |||
| 4 | A1 | 1412 | 1378 | 7.40 | |||
| 5 | A1 | 1181 | 1153 | 0.24 | |||
| 6 | A1 | 1136 | 1109 | 1.24 | |||
| 7 | A1 | 1015 | 990 | 3.28 | |||
| 8 | A1 | 846 | 826 | 3.07 | |||
| 9 | A1 | 649 | 634 | 0.87 | |||
| 10 | A2 | 837 | 817 | 0.00 | |||
| 11 | A2 | 788 | 769 | 0.00 | |||
| 12 | A2 | 383 | 374 | 0.00 | |||
| 13 | A2 | 286i | 279i | 0.00 | |||
| 14 | B1 | 803 | 783 | 0.58 | |||
| 15 | B1 | 726 | 709 | 59.77 | |||
| 16 | B1 | 346 | 337 | 9.56 | |||
| 17 | B2 | 3169 | 3093 | 32.76 | |||
| 18 | B2 | 3144 | 3069 | 0.14 | |||
| 19 | B2 | 1519 | 1483 | 5.57 | |||
| 20 | B2 | 1393 | 1359 | 13.52 | |||
| 21 | B2 | 1254 | 1224 | 2.34 | |||
| 22 | B2 | 1054 | 1029 | 1.68 | |||
| 23 | B2 | 1007 | 983 | 0.53 | |||
| 24 | B2 | 608 | 593 | 0.13 |
| A | B | C |
|---|---|---|
| 0.19433 | 0.18664 | 0.09520 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.709 | 1.199 |
| C2 | 0.000 | -0.709 | 1.199 |
| C3 | 0.000 | -1.369 | -0.073 |
| C4 | 0.000 | 1.369 | -0.073 |
| H5 | 0.000 | 1.287 | 2.125 |
| H6 | 0.000 | -1.287 | 2.125 |
| H7 | 0.000 | -2.457 | -0.159 |
| H8 | 0.000 | 2.457 | -0.159 |
| N9 | 0.000 | 0.711 | -1.294 |
| N10 | 0.000 | -0.711 | -1.294 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4177 | 2.4365 | 1.4331 | 1.0920 | 2.2003 | 3.4451 | 2.2139 | 2.4928 | 2.8690 | C2 | 1.4177 | 1.4331 | 2.4365 | 2.2003 | 1.0920 | 2.2139 | 3.4451 | 2.8690 | 2.4928 | C3 | 2.4365 | 1.4331 | 2.7388 | 3.4480 | 2.1998 | 1.0914 | 3.8277 | 2.4126 | 1.3871 | C4 | 1.4331 | 2.4365 | 2.7388 | 2.1998 | 3.4480 | 3.8277 | 1.0914 | 1.3871 | 2.4126 | H5 | 1.0920 | 2.2003 | 3.4480 | 2.1998 | 2.5739 | 4.3862 | 2.5668 | 3.4674 | 3.9604 | H6 | 2.2003 | 1.0920 | 2.1998 | 3.4480 | 2.5739 | 2.5668 | 4.3862 | 3.9604 | 3.4674 | H7 | 3.4451 | 2.2139 | 1.0914 | 3.8277 | 4.3862 | 2.5668 | 4.9147 | 3.3658 | 2.0824 | H8 | 2.2139 | 3.4451 | 3.8277 | 1.0914 | 2.5668 | 4.3862 | 4.9147 | 2.0824 | 3.3658 | N9 | 2.4928 | 2.8690 | 2.4126 | 1.3871 | 3.4674 | 3.9604 | 3.3658 | 2.0824 | 1.4227 | N10 | 2.8690 | 2.4928 | 1.3871 | 2.4126 | 3.9604 | 3.4674 | 2.0824 | 3.3658 | 1.4227 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 117.448 | C1 | C2 | H6 | 121.966 | |
| C1 | C4 | H8 | 121.977 | C1 | C4 | N9 | 124.231 | |
| C2 | C1 | C4 | 117.448 | C2 | C1 | H5 | 121.966 | |
| C2 | C3 | H7 | 121.977 | C2 | C3 | N10 | 124.231 | |
| C3 | C2 | H6 | 120.586 | C3 | N10 | N9 | 118.321 | |
| C4 | C1 | H5 | 120.586 | C4 | N9 | N10 | 118.321 | |
| H7 | C3 | N10 | 113.792 | H8 | C4 | N9 | 113.792 |
Electronic state