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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 | -263.764011 |
| Energy at 298.15K | -263.769814 |
| HF Energy | -262.743332 |
| Nuclear repulsion energy | 207.867973 |
| 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 | 3247 | 3090 | 3.37 | |||
| 2 | A1 | 3222 | 3066 | 0.05 | |||
| 3 | A1 | 1607 | 1529 | 4.72 | |||
| 4 | A1 | 1483 | 1411 | 1.87 | |||
| 5 | A1 | 1310 | 1247 | 0.03 | |||
| 6 | A1 | 1171 | 1114 | 0.08 | |||
| 7 | A1 | 1094 | 1041 | 9.24 | |||
| 8 | A1 | 997 | 949 | 5.68 | |||
| 9 | A1 | 670 | 637 | 2.55 | |||
| 10 | A2 | 997 | 948 | 0.00 | |||
| 11 | A2 | 941 | 895 | 0.00 | |||
| 12 | A2 | 751 | 714 | 0.00 | |||
| 13 | A2 | 369 | 351 | 0.00 | |||
| 14 | B1 | 979 | 931 | 0.02 | |||
| 15 | B1 | 769 | 732 | 42.20 | |||
| 16 | B1 | 371 | 353 | 9.26 | |||
| 17 | B2 | 3235 | 3078 | 10.66 | |||
| 18 | B2 | 3217 | 3061 | 4.03 | |||
| 19 | B2 | 1605 | 1527 | 5.42 | |||
| 20 | B2 | 1429 | 1359 | 14.79 | |||
| 21 | B2 | 1305 | 1242 | 2.76 | |||
| 22 | B2 | 1087 | 1034 | 1.72 | |||
| 23 | B2 | 1063 | 1011 | 0.60 | |||
| 24 | B2 | 619 | 589 | 0.08 |
| A | B | C |
|---|---|---|
| 0.20904 | 0.19896 | 0.10194 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.692 | 1.177 |
| C2 | 0.000 | -0.692 | 1.177 |
| C3 | 0.000 | -1.322 | -0.065 |
| C4 | 0.000 | 1.322 | -0.065 |
| H5 | 0.000 | 1.255 | 2.095 |
| H6 | 0.000 | -1.255 | 2.095 |
| H7 | 0.000 | -2.396 | -0.140 |
| H8 | 0.000 | 2.396 | -0.140 |
| N9 | 0.000 | 0.657 | -1.233 |
| N10 | 0.000 | -0.657 | -1.233 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3837 | 2.3658 | 1.3920 | 1.0772 | 2.1522 | 3.3567 | 2.1532 | 2.4093 | 2.7611 | C2 | 1.3837 | 1.3920 | 2.3658 | 2.1522 | 1.0772 | 2.1532 | 3.3567 | 2.7611 | 2.4093 | C3 | 2.3658 | 1.3920 | 2.6446 | 3.3621 | 2.1607 | 1.0764 | 3.7191 | 2.2984 | 1.3441 | C4 | 1.3920 | 2.3658 | 2.6446 | 2.1607 | 3.3621 | 3.7191 | 1.0764 | 1.3441 | 2.2984 | H5 | 1.0772 | 2.1522 | 3.3621 | 2.1607 | 2.5090 | 4.2802 | 2.5093 | 3.3808 | 3.8377 | H6 | 2.1522 | 1.0772 | 2.1607 | 3.3621 | 2.5090 | 2.5093 | 4.2802 | 3.8377 | 3.3808 | H7 | 3.3567 | 2.1532 | 1.0764 | 3.7191 | 4.2802 | 2.5093 | 4.7921 | 3.2430 | 2.0539 | H8 | 2.1532 | 3.3567 | 3.7191 | 1.0764 | 2.5093 | 4.2802 | 4.7921 | 2.0539 | 3.2430 | N9 | 2.4093 | 2.7611 | 2.2984 | 1.3441 | 3.3808 | 3.8377 | 3.2430 | 2.0539 | 1.3144 | N10 | 2.7611 | 2.4093 | 1.3441 | 2.2984 | 3.8377 | 3.3808 | 2.0539 | 3.2430 | 1.3144 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 116.931 | C1 | C2 | H6 | 121.491 | |
| C1 | C4 | H8 | 120.926 | C1 | C4 | N9 | 123.409 | |
| C2 | C1 | C4 | 116.931 | C2 | C1 | H5 | 121.491 | |
| C2 | C3 | H7 | 120.926 | C2 | C3 | N10 | 123.409 | |
| C3 | C2 | H6 | 121.578 | C3 | N10 | N9 | 119.660 | |
| C4 | C1 | H5 | 121.578 | C4 | N9 | N10 | 119.660 | |
| H7 | C3 | N10 | 115.665 | H8 | C4 | N9 | 115.665 |