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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 | -263.609113 |
| Energy at 298.15K | |
| HF Energy | -262.722824 |
| Nuclear repulsion energy | 207.699789 |
| 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 | 3259 | 3089 | 4.18 | |||
| 2 | A1 | 3236 | 3068 | 0.22 | |||
| 3 | A1 | 1610 | 1526 | 4.57 | |||
| 4 | A1 | 1487 | 1409 | 2.07 | |||
| 5 | A1 | 1283 | 1217 | 0.00 | |||
| 6 | A1 | 1179 | 1118 | 0.14 | |||
| 7 | A1 | 1096 | 1039 | 8.79 | |||
| 8 | A1 | 991 | 940 | 6.92 | |||
| 9 | A1 | 677 | 641 | 1.67 | |||
| 10 | A2 | 844 | 800 | 0.00 | |||
| 11 | A2 | 809 | 767 | 0.00 | |||
| 12 | A2 | 333 | 315 | 0.00 | |||
| 13 | A2 | 906i | 859i | 0.00 | |||
| 14 | B1 | 798 | 756 | 1.30 | |||
| 15 | B1 | 721 | 683 | 43.65 | |||
| 16 | B1 | 334 | 316 | 8.90 | |||
| 17 | B2 | 3246 | 3077 | 13.99 | |||
| 18 | B2 | 3230 | 3062 | 3.74 | |||
| 19 | B2 | 1606 | 1523 | 5.10 | |||
| 20 | B2 | 1436 | 1361 | 14.79 | |||
| 21 | B2 | 1317 | 1248 | 2.82 | |||
| 22 | B2 | 1088 | 1031 | 1.26 | |||
| 23 | B2 | 1054 | 999 | 0.37 | |||
| 24 | B2 | 623 | 591 | 0.00 |
| A | B | C |
|---|---|---|
| 0.20895 | 0.19844 | 0.10178 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.691 | 1.180 |
| C2 | 0.000 | -0.691 | 1.180 |
| C3 | 0.000 | -1.319 | -0.063 |
| C4 | 0.000 | 1.319 | -0.063 |
| H5 | 0.000 | 1.270 | 2.094 |
| H6 | 0.000 | -1.270 | 2.094 |
| H7 | 0.000 | -2.398 | -0.150 |
| H8 | 0.000 | 2.398 | -0.150 |
| N9 | 0.000 | 0.671 | -1.235 |
| N10 | 0.000 | -0.671 | -1.235 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3821 | 2.3638 | 1.3933 | 1.0819 | 2.1635 | 3.3635 | 2.1642 | 2.4155 | 2.7728 | C2 | 1.3821 | 1.3933 | 2.3638 | 2.1635 | 1.0819 | 2.1642 | 3.3635 | 2.7728 | 2.4155 | C3 | 2.3638 | 1.3933 | 2.6385 | 3.3704 | 2.1581 | 1.0826 | 3.7187 | 2.3094 | 1.3393 | C4 | 1.3933 | 2.3638 | 2.6385 | 2.1581 | 3.3704 | 3.7187 | 1.0826 | 1.3393 | 2.3094 | H5 | 1.0819 | 2.1635 | 3.3704 | 2.1581 | 2.5400 | 4.3002 | 2.5116 | 3.3828 | 3.8537 | H6 | 2.1635 | 1.0819 | 2.1581 | 3.3704 | 2.5400 | 2.5116 | 4.3002 | 3.8537 | 3.3828 | H7 | 3.3635 | 2.1642 | 1.0826 | 3.7187 | 4.3002 | 2.5116 | 4.7968 | 3.2555 | 2.0404 | H8 | 2.1642 | 3.3635 | 3.7187 | 1.0826 | 2.5116 | 4.3002 | 4.7968 | 2.0404 | 3.2555 | N9 | 2.4155 | 2.7728 | 2.3094 | 1.3393 | 3.3828 | 3.8537 | 3.2555 | 2.0404 | 1.3416 | N10 | 2.7728 | 2.4155 | 1.3393 | 2.3094 | 3.8537 | 3.3828 | 2.0404 | 3.2555 | 1.3416 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 116.802 | C1 | C2 | H6 | 122.353 | |
| C1 | C4 | H8 | 121.375 | C1 | C4 | N9 | 124.237 | |
| C2 | C1 | C4 | 116.802 | C2 | C1 | H5 | 122.353 | |
| C2 | C3 | H7 | 121.375 | C2 | C3 | N10 | 124.237 | |
| C3 | C2 | H6 | 120.844 | C3 | N10 | N9 | 118.961 | |
| C4 | C1 | H5 | 120.844 | C4 | N9 | N10 | 118.961 | |
| H7 | C3 | N10 | 114.388 | H8 | C4 | N9 | 114.388 |