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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -285.771133 |
| Energy at 298.15K | -285.779153 |
| HF Energy | -284.881467 |
| Nuclear repulsion energy | 227.482709 |
| 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 | 3735 | 3558 | 32.28 | |||
| 2 | A | 3595 | 3424 | 33.79 | |||
| 3 | A | 3297 | 3140 | 6.84 | |||
| 4 | A | 3203 | 3051 | 9.89 | |||
| 5 | A | 3192 | 3040 | 2.89 | |||
| 6 | A | 3180 | 3029 | 9.27 | |||
| 7 | A | 3089 | 2942 | 14.50 | |||
| 8 | A | 1796 | 1711 | 195.79 | |||
| 9 | A | 1695 | 1614 | 25.43 | |||
| 10 | A | 1610 | 1534 | 91.84 | |||
| 11 | A | 1488 | 1417 | 21.34 | |||
| 12 | A | 1470 | 1400 | 8.91 | |||
| 13 | A | 1447 | 1379 | 20.90 | |||
| 14 | A | 1426 | 1359 | 27.49 | |||
| 15 | A | 1388 | 1323 | 36.04 | |||
| 16 | A | 1245 | 1186 | 40.51 | |||
| 17 | A | 1112 | 1059 | 7.95 | |||
| 18 | A | 1065 | 1015 | 0.12 | |||
| 19 | A | 1016 | 968 | 4.74 | |||
| 20 | A | 969 | 923 | 2.45 | |||
| 21 | A | 937 | 892 | 31.08 | |||
| 22 | A | 826 | 786 | 17.44 | |||
| 23 | A | 763 | 726 | 7.62 | |||
| 24 | A | 680 | 648 | 17.53 | |||
| 25 | A | 583 | 555 | 56.73 | |||
| 26 | A | 556 | 529 | 35.80 | |||
| 27 | A | 519 | 494 | 15.25 | |||
| 28 | A | 451 | 430 | 129.31 | |||
| 29 | A | 374 | 356 | 2.01 | |||
| 30 | A | 323 | 308 | 5.53 | |||
| 31 | A | 267 | 254 | 6.77 | |||
| 32 | A | 173 | 165 | 0.17 | |||
| 33 | A | 77 | 73 | 3.70 |
| A | B | C |
|---|---|---|
| 0.17184 | 0.11252 | 0.07172 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.680 | 0.766 | 0.204 |
| H2 | -2.625 | 0.415 | 0.341 |
| H3 | -1.403 | 1.511 | 0.836 |
| C4 | 1.682 | -0.906 | 0.237 |
| H5 | 1.515 | -1.377 | 1.220 |
| H6 | 1.537 | -1.694 | -0.519 |
| H7 | 2.718 | -0.536 | 0.188 |
| C8 | 1.056 | 1.486 | -0.250 |
| H9 | 0.312 | 2.253 | -0.484 |
| H10 | 2.110 | 1.781 | -0.258 |
| C11 | -0.748 | -0.228 | -0.036 |
| O12 | -1.064 | -1.382 | -0.309 |
| C13 | 0.695 | 0.206 | 0.001 |
| N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0169 | 1.0145 | 3.7558 | 3.9800 | 4.1143 | 4.5868 | 2.8650 | 2.5790 | 3.9507 | 1.3840 | 2.2936 | 2.4493 | H2 | 1.0169 | 1.7138 | 4.5061 | 4.5961 | 4.7438 | 5.4283 | 3.8780 | 3.5612 | 4.9639 | 2.0188 | 2.4671 | 3.3438 | H3 | 1.0145 | 1.7138 | 3.9651 | 4.1240 | 4.5554 | 4.6467 | 2.6881 | 2.2880 | 3.6895 | 2.0522 | 3.1296 | 2.6085 | C4 | 3.7558 | 4.5061 | 3.9651 | 1.1032 | 1.1015 | 1.1007 | 2.5202 | 3.5183 | 2.7662 | 2.5380 | 2.8401 | 1.5054 | H5 | 3.9800 | 4.5961 | 4.1240 | 1.1032 | 1.7683 | 1.7938 | 3.2509 | 4.1870 | 3.5377 | 2.8325 | 2.9986 | 2.1597 | H6 | 4.1143 | 4.7438 | 4.5554 | 1.1015 | 1.7683 | 1.7991 | 3.2274 | 4.1331 | 3.5323 | 2.7576 | 2.6278 | 2.1421 | H7 | 4.5868 | 5.4283 | 4.6467 | 1.1007 | 1.7938 | 1.7991 | 2.6537 | 3.7442 | 2.4372 | 3.4867 | 3.9070 | 2.1622 | C8 | 2.8650 | 3.8780 | 2.6881 | 2.5202 | 3.2509 | 3.2274 | 2.6537 | 1.0939 | 1.0950 | 2.4971 | 3.5668 | 1.3532 | H9 | 2.5790 | 3.5612 | 2.2880 | 3.5183 | 4.1870 | 4.1331 | 3.7442 | 1.0939 | 1.8724 | 2.7348 | 3.8910 | 2.1386 | H10 | 3.9507 | 4.9639 | 3.6895 | 2.7662 | 3.5377 | 3.5323 | 2.4372 | 1.0950 | 1.8724 | 3.5007 | 4.4818 | 2.1333 | C11 | 1.3840 | 2.0188 | 2.0522 | 2.5380 | 2.8325 | 2.7576 | 3.4867 | 2.4971 | 2.7348 | 3.5007 | 1.2277 | 1.5077 | O12 | 2.2936 | 2.4671 | 3.1296 | 2.8401 | 2.9986 | 2.6278 | 3.9070 | 3.5668 | 3.8910 | 4.4818 | 1.2277 | 2.3903 | C13 | 2.4493 | 3.3438 | 2.6085 | 1.5054 | 2.1597 | 2.1421 | 2.1622 | 1.3532 | 2.1386 | 2.1333 | 1.5077 | 2.3903 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | H11 | H12 | 122.749 | C1 | H11 | H13 | 115.716 | |
| C2 | C1 | C3 | 115.054 | C2 | C1 | H11 | 113.584 | |
| C3 | C1 | H11 | 116.824 | C4 | H13 | H8 | 123.591 | |
| C4 | H13 | H11 | 114.776 | O5 | C4 | N6 | 106.656 | |
| O5 | C4 | H7 | 108.964 | O5 | C4 | H13 | 110.831 | |
| N6 | C4 | H7 | 109.558 | N6 | C4 | H13 | 109.538 | |
| H7 | C4 | H13 | 111.183 | H8 | H13 | H11 | 121.490 | |
| H9 | H8 | H10 | 117.614 | H9 | H8 | H13 | 121.480 | |
| H10 | H8 | H13 | 120.875 | H12 | H11 | H13 | 121.488 |