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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -263.948125 |
Energy at 298.15K | -263.956490 |
HF Energy | -263.106386 |
Nuclear repulsion energy | 182.954694 |
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 | 3540 | 33.89 | |||
2 | A | 3663 | 3472 | 37.71 | |||
3 | A | 3612 | 3424 | 25.79 | |||
4 | A | 3197 | 3031 | 15.62 | |||
5 | A | 3150 | 2986 | 28.60 | |||
6 | A | 3076 | 2916 | 40.62 | |||
7 | A | 1806 | 1712 | 474.82 | |||
8 | A | 1642 | 1557 | 128.03 | |||
9 | A | 1546 | 1465 | 27.06 | |||
10 | A | 1518 | 1439 | 18.56 | |||
11 | A | 1514 | 1436 | 25.69 | |||
12 | A | 1473 | 1396 | 21.27 | |||
13 | A | 1419 | 1345 | 184.68 | |||
14 | A | 1222 | 1158 | 3.10 | |||
15 | A | 1177 | 1115 | 16.63 | |||
16 | A | 1156 | 1096 | 29.84 | |||
17 | A | 1090 | 1033 | 31.81 | |||
18 | A | 902 | 855 | 4.65 | |||
19 | A | 776 | 736 | 70.34 | |||
20 | A | 661 | 627 | 35.36 | |||
21 | A | 610 | 578 | 225.96 | |||
22 | A | 557 | 528 | 16.53 | |||
23 | A | 514 | 487 | 53.90 | |||
24 | A | 429 | 406 | 51.96 | |||
25 | A | 296 | 281 | 1.86 | |||
26 | A | 186 | 176 | 3.50 | |||
27 | A | 116 | 110 | 7.25 |
A | B | C |
---|---|---|
0.32471 | 0.14042 | 0.10157 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.857 | 0.094 | 0.003 |
H2 | -1.874 | 0.808 | -0.818 |
H3 | -2.737 | -0.540 | -0.092 |
H4 | -1.910 | 0.638 | 0.945 |
H5 | -0.671 | -1.437 | 0.656 |
N6 | -0.648 | -0.750 | -0.093 |
C7 | 0.595 | -0.116 | -0.018 |
H8 | 0.175 | 1.751 | -0.637 |
H9 | 1.624 | 1.539 | 0.118 |
N10 | 0.644 | 1.268 | 0.127 |
O11 | 1.624 | -0.783 | -0.040 |
C1 | H2 | H3 | H4 | H5 | N6 | C7 | H8 | H9 | N10 | O11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0880 | 1.0881 | 1.0898 | 2.0441 | 1.4778 | 2.4610 | 2.6991 | 3.7710 | 2.7660 | 3.5903 | H2 | 1.0880 | 1.7574 | 1.7715 | 2.9431 | 2.1112 | 2.7548 | 2.2630 | 3.6943 | 2.7287 | 3.9210 | H3 | 1.0881 | 1.7574 | 1.7740 | 2.3729 | 2.0997 | 3.3591 | 3.7447 | 4.8353 | 3.8400 | 4.3679 | H4 | 1.0898 | 1.7715 | 1.7740 | 2.4346 | 2.1442 | 2.7875 | 2.8439 | 3.7394 | 2.7546 | 3.9345 | H5 | 2.0441 | 2.9431 | 2.3729 | 2.4346 | 1.0170 | 1.9504 | 3.5428 | 3.7966 | 3.0546 | 2.4864 | N6 | 1.4778 | 2.1112 | 2.0997 | 2.1442 | 1.0170 | 1.3966 | 2.6877 | 3.2312 | 2.4059 | 2.2725 | C7 | 2.4610 | 2.7548 | 3.3591 | 2.7875 | 1.9504 | 1.3966 | 2.0104 | 1.9532 | 1.3926 | 1.2268 | H8 | 2.6991 | 2.2630 | 3.7447 | 2.8439 | 3.5428 | 2.6877 | 2.0104 | 1.6474 | 1.0178 | 2.9786 | H9 | 3.7710 | 3.6943 | 4.8353 | 3.7394 | 3.7966 | 3.2312 | 1.9532 | 1.6474 | 1.0168 | 2.3266 | N10 | 2.7660 | 2.7287 | 3.8400 | 2.7546 | 3.0546 | 2.4059 | 1.3926 | 1.0178 | 1.0168 | 2.2794 | O11 | 3.5903 | 3.9210 | 4.3679 | 3.9345 | 2.4864 | 2.2725 | 1.2268 | 2.9786 | 2.3266 | 2.2794 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N6 | H5 | 108.629 | C1 | N6 | C7 | 117.752 | |
H2 | C1 | H3 | 107.721 | H2 | C1 | H4 | 108.866 | |
H2 | C1 | N6 | 109.805 | H3 | C1 | H4 | 109.086 | |
H3 | C1 | N6 | 108.883 | H4 | C1 | N6 | 112.369 | |
H5 | N6 | C7 | 106.763 | N6 | C7 | N10 | 119.212 | |
N6 | C7 | O11 | 119.915 | C7 | N10 | H8 | 112.097 | |
C7 | N10 | H9 | 107.291 | H8 | N10 | H9 | 108.132 | |
N10 | C7 | O11 | 120.836 |