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 | -263.875052 |
Energy at 298.15K | -263.883399 |
HF Energy | -263.071401 |
Nuclear repulsion energy | 182.802321 |
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 | 3748 | 3562 | 25.56 | |||
2 | A | 3678 | 3496 | 31.92 | |||
3 | A | 3628 | 3447 | 21.24 | |||
4 | A | 3190 | 3032 | 16.78 | |||
5 | A | 3142 | 2986 | 33.57 | |||
6 | A | 3070 | 2918 | 41.12 | |||
7 | A | 1842 | 1750 | 429.96 | |||
8 | A | 1701 | 1616 | 135.75 | |||
9 | A | 1563 | 1486 | 33.95 | |||
10 | A | 1537 | 1460 | 11.26 | |||
11 | A | 1523 | 1448 | 44.42 | |||
12 | A | 1492 | 1418 | 22.13 | |||
13 | A | 1437 | 1366 | 168.71 | |||
14 | A | 1227 | 1166 | 2.63 | |||
15 | A | 1181 | 1122 | 31.37 | |||
16 | A | 1170 | 1112 | 12.14 | |||
17 | A | 1103 | 1048 | 32.02 | |||
18 | A | 906 | 861 | 3.84 | |||
19 | A | 804 | 764 | 94.96 | |||
20 | A | 664 | 631 | 30.10 | |||
21 | A | 629 | 598 | 242.64 | |||
22 | A | 554 | 527 | 21.12 | |||
23 | A | 509 | 484 | 44.54 | |||
24 | A | 427 | 406 | 70.49 | |||
25 | A | 294 | 279 | 2.27 | |||
26 | A | 180 | 171 | 4.14 | |||
27 | A | 109 | 103 | 7.49 |
A | B | C |
---|---|---|
0.32407 | 0.14018 | 0.10142 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.860 | 0.041 | 0.102 |
H2 | -2.076 | 0.798 | -0.659 |
H3 | -2.678 | -0.679 | 0.077 |
H4 | -1.847 | 0.526 | 1.083 |
H5 | -0.611 | -1.658 | -0.052 |
N6 | -0.626 | -0.662 | -0.191 |
C7 | 0.626 | -0.111 | -0.028 |
H8 | -0.073 | 1.774 | -0.471 |
H9 | 1.560 | 1.649 | -0.056 |
N10 | 0.631 | 1.276 | 0.048 |
O11 | 1.637 | -0.787 | 0.080 |
C1 | H2 | H3 | H4 | H5 | N6 | C7 | H8 | H9 | N10 | O11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0941 | 1.0896 | 1.0948 | 2.1151 | 1.4505 | 2.4945 | 2.5542 | 3.7829 | 2.7809 | 3.5941 | H2 | 1.0941 | 1.7563 | 1.7780 | 2.9238 | 2.1098 | 2.9193 | 2.2354 | 3.7823 | 2.8376 | 4.1037 | H3 | 1.0896 | 1.7563 | 1.7760 | 2.2911 | 2.0695 | 3.3540 | 3.6193 | 4.8371 | 3.8429 | 4.3162 | H4 | 1.0948 | 1.7780 | 1.7760 | 2.7540 | 2.1270 | 2.7847 | 2.6681 | 3.7640 | 2.7881 | 3.8553 | H5 | 2.1151 | 2.9238 | 2.2911 | 2.7540 | 1.0066 | 1.9813 | 3.4995 | 3.9564 | 3.1875 | 2.4146 | N6 | 1.4505 | 2.1098 | 2.0695 | 2.1270 | 1.0066 | 1.3774 | 2.5132 | 3.1838 | 2.3215 | 2.2825 | C7 | 2.4945 | 2.9193 | 3.3540 | 2.7847 | 1.9813 | 1.3774 | 2.0585 | 1.9926 | 1.3884 | 1.2209 | H8 | 2.5542 | 2.2354 | 3.6193 | 2.6681 | 3.4995 | 2.5132 | 2.0585 | 1.6899 | 1.0066 | 3.1283 | H9 | 3.7829 | 3.7823 | 4.8371 | 3.7640 | 3.9564 | 3.1838 | 1.9926 | 1.6899 | 1.0069 | 2.4407 | N10 | 2.7809 | 2.8376 | 3.8429 | 2.7881 | 3.1875 | 2.3215 | 1.3884 | 1.0066 | 1.0069 | 2.2947 | O11 | 3.5941 | 4.1037 | 4.3162 | 3.8553 | 2.4146 | 2.2825 | 1.2209 | 3.1283 | 2.4407 | 2.2947 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N6 | H5 | 117.681 | C1 | N6 | C7 | 123.769 | |
H2 | C1 | H3 | 107.082 | H2 | C1 | H4 | 108.641 | |
H2 | C1 | N6 | 111.245 | H3 | C1 | H4 | 108.791 | |
H3 | C1 | N6 | 108.285 | H4 | C1 | N6 | 112.620 | |
H5 | N6 | C7 | 111.475 | N6 | C7 | N10 | 114.145 | |
N6 | C7 | O11 | 122.797 | C7 | N10 | H8 | 117.637 | |
C7 | N10 | H9 | 111.592 | H8 | N10 | H9 | 114.125 | |
N10 | C7 | O11 | 123.022 |