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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -189.117052 |
| Energy at 298.15K | |
| HF Energy | -188.904924 |
| Nuclear repulsion energy | 117.324929 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3660 | 3481 | 2.65 | |||
| 2 | A | 3554 | 3379 | 0.86 | |||
| 3 | A | 3196 | 3039 | 0.07 | |||
| 4 | A | 1761 | 1675 | 0.39 | |||
| 5 | A | 1667 | 1586 | 26.80 | |||
| 6 | A | 1348 | 1282 | 0.63 | |||
| 7 | A | 1288 | 1225 | 0.03 | |||
| 8 | A | 1040 | 989 | 0.18 | |||
| 9 | A | 932 | 886 | 81.87 | |||
| 10 | A | 797 | 758 | 171.68 | |||
| 11 | A | 554 | 527 | 2.42 | |||
| 12 | A | 319 | 304 | 2.95 | |||
| 13 | A | 244 | 232 | 20.16 | |||
| 14 | B | 3660 | 3480 | 9.39 | |||
| 15 | B | 3552 | 3378 | 4.56 | |||
| 16 | B | 3199 | 3042 | 48.22 | |||
| 17 | B | 1676 | 1594 | 67.14 | |||
| 18 | B | 1403 | 1335 | 7.39 | |||
| 19 | B | 1182 | 1124 | 126.38 | |||
| 20 | B | 1132 | 1076 | 1.88 | |||
| 21 | B | 798 | 759 | 118.06 | |||
| 22 | B | 737 | 701 | 280.90 | |||
| 23 | B | 338 | 322 | 31.47 | |||
| 24 | B | 245 | 233 | 112.98 |
| A | B | C |
|---|---|---|
| 1.43530 | 0.13194 | 0.12263 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.315 | 0.593 | 0.041 |
| C2 | -0.315 | -0.593 | 0.041 |
| N3 | -0.315 | 1.852 | -0.109 |
| N4 | 0.315 | -1.852 | -0.109 |
| H5 | 1.400 | 0.640 | 0.041 |
| H6 | -1.400 | -0.640 | 0.041 |
| H7 | -1.326 | 1.794 | -0.086 |
| H8 | 1.326 | -1.794 | -0.086 |
| H9 | 0.000 | 2.537 | 0.567 |
| H10 | -0.000 | -2.537 | 0.567 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3423 | 1.4165 | 2.4496 | 1.0862 | 2.1119 | 2.0377 | 2.5952 | 2.0386 | 3.1890 | C2 | 1.3423 | 2.4496 | 1.4165 | 2.1119 | 1.0862 | 2.5952 | 2.0377 | 3.1890 | 2.0386 | N3 | 1.4165 | 2.4496 | 3.7581 | 2.1061 | 2.7221 | 1.0127 | 3.9989 | 1.0126 | 4.4521 | N4 | 2.4496 | 1.4165 | 3.7581 | 2.7221 | 2.1061 | 3.9989 | 1.0127 | 4.4521 | 1.0126 | H5 | 1.0862 | 2.1119 | 2.1061 | 2.7221 | 3.0787 | 2.9632 | 2.4383 | 2.4158 | 3.5111 | H6 | 2.1119 | 1.0862 | 2.7221 | 2.1061 | 3.0787 | 2.4383 | 2.9632 | 3.5111 | 2.4158 | H7 | 2.0377 | 2.5952 | 1.0127 | 3.9989 | 2.9632 | 2.4383 | 4.4619 | 1.6542 | 4.5761 | H8 | 2.5952 | 2.0377 | 3.9989 | 1.0127 | 2.4383 | 2.9632 | 4.4619 | 4.5761 | 1.6542 | H9 | 2.0386 | 3.1890 | 1.0126 | 4.4521 | 2.4158 | 3.5111 | 1.6542 | 4.5761 | 5.0734 | H10 | 3.1890 | 2.0386 | 4.4521 | 1.0126 | 3.5111 | 2.4158 | 4.5761 | 1.6542 | 5.0734 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.207 | C1 | C2 | H6 | 120.472 | |
| C1 | N3 | H7 | 112.980 | C1 | N3 | H9 | 113.063 | |
| C2 | C1 | N3 | 125.207 | C2 | C1 | H5 | 120.472 | |
| C2 | N4 | H8 | 112.980 | C2 | N4 | H10 | 113.063 | |
| N3 | C1 | H5 | 113.948 | N4 | C2 | H6 | 113.948 | |
| H7 | N3 | H9 | 109.521 | H8 | N4 | H10 | 109.521 |