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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 | -262.525762 |
| Energy at 298.15K | -262.531641 |
| HF Energy | -262.525762 |
| Nuclear repulsion energy | 206.506644 |
| 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 | 3257 | 3138 | 1.46 | |||
| 2 | A1 | 3231 | 3112 | 2.41 | |||
| 3 | A1 | 1618 | 1558 | 9.24 | |||
| 4 | A1 | 1459 | 1406 | 8.58 | |||
| 5 | A1 | 1225 | 1181 | 0.27 | |||
| 6 | A1 | 1163 | 1121 | 2.64 | |||
| 7 | A1 | 1075 | 1035 | 2.24 | |||
| 8 | A1 | 909 | 875 | 4.73 | |||
| 9 | A1 | 700 | 674 | 2.01 | |||
| 10 | A2 | 1077 | 1037 | 0.00 | |||
| 11 | A2 | 980 | 944 | 0.00 | |||
| 12 | A2 | 795 | 766 | 0.00 | |||
| 13 | A2 | 376 | 362 | 0.00 | |||
| 14 | B1 | 1032 | 994 | 0.09 | |||
| 15 | B1 | 790 | 761 | 61.14 | |||
| 16 | B1 | 389 | 375 | 9.81 | |||
| 17 | B2 | 3242 | 3123 | 12.87 | |||
| 18 | B2 | 3225 | 3107 | 5.10 | |||
| 19 | B2 | 1585 | 1527 | 3.64 | |||
| 20 | B2 | 1460 | 1407 | 24.95 | |||
| 21 | B2 | 1327 | 1278 | 1.95 | |||
| 22 | B2 | 1099 | 1058 | 2.36 | |||
| 23 | B2 | 1053 | 1014 | 0.10 | |||
| 24 | B2 | 645 | 621 | 0.13 |
| A | B | C |
|---|---|---|
| 0.20527 | 0.19743 | 0.10063 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.690 | 1.181 |
| C2 | 0.000 | -0.690 | 1.181 |
| C3 | 0.000 | -1.329 | -0.062 |
| C4 | 0.000 | 1.329 | -0.062 |
| H5 | 0.000 | 1.269 | 2.097 |
| H6 | 0.000 | -1.269 | 2.097 |
| H7 | 0.000 | -2.410 | -0.126 |
| H8 | 0.000 | 2.410 | -0.126 |
| N9 | 0.000 | 0.690 | -1.241 |
| N10 | 0.000 | -0.690 | -1.241 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3805 | 2.3716 | 1.3980 | 1.0829 | 2.1623 | 3.3650 | 2.1605 | 2.4218 | 2.7876 | C2 | 1.3805 | 1.3980 | 2.3716 | 2.1623 | 1.0829 | 2.1605 | 3.3650 | 2.7876 | 2.4218 | C3 | 2.3716 | 1.3980 | 2.6582 | 3.3778 | 2.1599 | 1.0831 | 3.7400 | 2.3379 | 1.3404 | C4 | 1.3980 | 2.3716 | 2.6582 | 2.1599 | 3.3778 | 3.7400 | 1.0831 | 1.3404 | 2.3379 | H5 | 1.0829 | 2.1623 | 3.3778 | 2.1599 | 2.5373 | 4.2984 | 2.4989 | 3.3871 | 3.8697 | H6 | 2.1623 | 1.0829 | 2.1599 | 3.3778 | 2.5373 | 2.4989 | 4.2984 | 3.8697 | 3.3871 | H7 | 3.3650 | 2.1605 | 1.0831 | 3.7400 | 4.2984 | 2.4989 | 4.8207 | 3.2947 | 2.0497 | H8 | 2.1605 | 3.3650 | 3.7400 | 1.0831 | 2.4989 | 4.2984 | 4.8207 | 2.0497 | 3.2947 | N9 | 2.4218 | 2.7876 | 2.3379 | 1.3404 | 3.3871 | 3.8697 | 3.2947 | 2.0497 | 1.3803 | N10 | 2.7876 | 2.4218 | 1.3404 | 2.3379 | 3.8697 | 3.3871 | 2.0497 | 3.2947 | 1.3803 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 117.190 | C1 | C2 | H6 | 122.285 | |
| C1 | C4 | H8 | 120.564 | C1 | C4 | N9 | 124.342 | |
| C2 | C1 | C4 | 117.190 | C2 | C1 | H5 | 122.285 | |
| C2 | C3 | H7 | 120.564 | C2 | C3 | N10 | 124.342 | |
| C3 | C2 | H6 | 120.526 | C3 | N10 | N9 | 118.469 | |
| C4 | C1 | H5 | 120.526 | C4 | N9 | N10 | 118.469 | |
| H7 | C3 | N10 | 115.094 | H8 | C4 | N9 | 115.094 |