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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -34.308823 |
| Energy at 298.15K | -34.316320 |
| HF Energy | -33.745237 |
| Nuclear repulsion energy | 68.407800 |
| 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 | 3217 | 3054 | 3.53 | |||
| 2 | A1 | 3073 | 2917 | 25.97 | |||
| 3 | A1 | 1548 | 1470 | 4.28 | |||
| 4 | A1 | 1493 | 1417 | 2.88 | |||
| 5 | A1 | 1435 | 1363 | 16.51 | |||
| 6 | A1 | 1107 | 1051 | 5.26 | |||
| 7 | A1 | 894 | 848 | 0.08 | |||
| 8 | A1 | 387 | 367 | 0.28 | |||
| 9 | A2 | 3170 | 3009 | 0.00 | |||
| 10 | A2 | 1511 | 1434 | 0.00 | |||
| 11 | A2 | 1097 | 1041 | 0.00 | |||
| 12 | A2 | 456 | 433 | 0.00 | |||
| 13 | A2 | 99 | 94 | 0.00 | |||
| 14 | B1 | 3166 | 3005 | 58.26 | |||
| 15 | B1 | 1538 | 1461 | 24.96 | |||
| 16 | B1 | 966 | 917 | 2.66 | |||
| 17 | B1 | 251 | 238 | 0.20 | |||
| 18 | B2 | 3214 | 3051 | 35.10 | |||
| 19 | B2 | 3075 | 2919 | 4.20 | |||
| 20 | B2 | 1491 | 1416 | 10.90 | |||
| 21 | B2 | 1418 | 1347 | 1.42 | |||
| 22 | B2 | 1188 | 1128 | 7.41 | |||
| 23 | B2 | 990 | 940 | 6.17 | |||
| 24 | B2 | 608 | 577 | 0.00 |
| A | B | C |
|---|---|---|
| 0.52440 | 0.22217 | 0.16605 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.642 | -0.799 |
| N2 | 0.000 | -0.642 | -0.799 |
| C3 | 0.000 | 1.357 | 0.514 |
| C4 | 0.000 | -1.357 | 0.514 |
| H5 | 0.000 | 2.433 | 0.289 |
| H6 | 0.000 | -2.433 | 0.289 |
| H7 | -0.898 | 1.105 | 1.109 |
| H8 | 0.898 | 1.105 | 1.109 |
| H9 | 0.898 | -1.105 | 1.109 |
| H10 | -0.898 | -1.105 | 1.109 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2840 | 1.4949 | 2.3918 | 2.0954 | 3.2619 | 2.1583 | 2.1583 | 2.7379 | 2.7379 | N2 | 1.2840 | 2.3918 | 1.4949 | 3.2619 | 2.0954 | 2.7379 | 2.7379 | 2.1583 | 2.1583 | C3 | 1.4949 | 2.3918 | 2.7150 | 1.0992 | 3.7976 | 1.1062 | 1.1062 | 2.6876 | 2.6876 | C4 | 2.3918 | 1.4949 | 2.7150 | 3.7976 | 1.0992 | 2.6876 | 2.6876 | 1.1062 | 1.1062 | H5 | 2.0954 | 3.2619 | 1.0992 | 3.7976 | 4.8667 | 1.8010 | 1.8010 | 3.7414 | 3.7414 | H6 | 3.2619 | 2.0954 | 3.7976 | 1.0992 | 4.8667 | 3.7414 | 3.7414 | 1.8010 | 1.8010 | H7 | 2.1583 | 2.7379 | 1.1062 | 2.6876 | 1.8010 | 3.7414 | 1.7958 | 2.8475 | 2.2098 | H8 | 2.1583 | 2.7379 | 1.1062 | 2.6876 | 1.8010 | 3.7414 | 1.7958 | 2.2098 | 2.8475 | H9 | 2.7379 | 2.1583 | 2.6876 | 1.1062 | 3.7414 | 1.8010 | 2.8475 | 2.2098 | 1.7958 | H10 | 2.7379 | 2.1583 | 2.6876 | 1.1062 | 3.7414 | 1.8010 | 2.2098 | 2.8475 | 1.7958 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 118.596 | N1 | C3 | H5 | 106.765 | |
| N1 | C3 | H7 | 111.273 | N1 | C3 | H8 | 111.273 | |
| N2 | N1 | C3 | 118.596 | N2 | C4 | H6 | 106.765 | |
| N2 | C4 | H9 | 111.273 | N2 | C4 | H10 | 111.273 | |
| H5 | C3 | H7 | 109.494 | H5 | C3 | H8 | 109.494 | |
| H6 | C4 | H9 | 109.494 | H6 | C4 | H10 | 109.494 | |
| H7 | C3 | H8 | 108.513 | H9 | C4 | H10 | 108.513 |