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 | -303.916159 |
Energy at 298.15K | -303.926397 |
HF Energy | -303.916159 |
Nuclear repulsion energy | 253.442531 |
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 | 3657 | 3529 | 20.33 | |||
2 | A | 3546 | 3422 | 13.54 | |||
3 | A | 3166 | 3055 | 1.48 | |||
4 | A | 3119 | 3010 | 12.59 | |||
5 | A | 3067 | 2960 | 21.77 | |||
6 | A | 3054 | 2947 | 53.53 | |||
7 | A | 3006 | 2900 | 73.99 | |||
8 | A | 2981 | 2877 | 67.22 | |||
9 | A | 1774 | 1711 | 342.80 | |||
10 | A | 1627 | 1570 | 110.95 | |||
11 | A | 1548 | 1494 | 39.46 | |||
12 | A | 1520 | 1467 | 10.91 | |||
13 | A | 1509 | 1456 | 16.78 | |||
14 | A | 1509 | 1456 | 7.21 | |||
15 | A | 1481 | 1429 | 64.42 | |||
16 | A | 1431 | 1381 | 12.06 | |||
17 | A | 1424 | 1375 | 141.13 | |||
18 | A | 1296 | 1251 | 37.89 | |||
19 | A | 1270 | 1226 | 46.75 | |||
20 | A | 1172 | 1131 | 3.28 | |||
21 | A | 1133 | 1093 | 3.21 | |||
22 | A | 1099 | 1060 | 63.58 | |||
23 | A | 1083 | 1046 | 9.60 | |||
24 | A | 1025 | 989 | 29.51 | |||
25 | A | 774 | 747 | 63.42 | |||
26 | A | 763 | 737 | 3.16 | |||
27 | A | 609 | 588 | 123.23 | |||
28 | A | 584 | 564 | 51.50 | |||
29 | A | 501 | 483 | 8.76 | |||
30 | A | 434 | 419 | 27.48 | |||
31 | A | 380 | 366 | 8.80 | |||
32 | A | 310 | 300 | 9.03 | |||
33 | A | 184 | 178 | 4.11 | |||
34 | A | 150 | 145 | 1.26 | |||
35 | A | 137 | 132 | 3.86 | |||
36 | A | 98 | 95 | 2.31 |
A | B | C |
---|---|---|
0.16823 | 0.11775 | 0.07150 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.535 | 0.661 | 0.154 |
O2 | 1.235 | -1.340 | -0.072 |
C3 | 0.761 | -0.212 | -0.008 |
N4 | -0.590 | 0.042 | -0.015 |
H5 | 1.280 | 1.704 | 0.569 |
N6 | 1.573 | 0.926 | -0.007 |
H7 | -2.179 | -1.102 | -0.790 |
H8 | -2.117 | -1.015 | 0.988 |
H9 | -0.910 | -1.990 | 0.099 |
C10 | -1.507 | -1.079 | 0.078 |
H11 | -1.365 | 1.792 | 0.928 |
H12 | -2.103 | 1.339 | -0.619 |
H13 | -0.482 | 2.048 | -0.605 |
C14 | -1.157 | 1.375 | -0.069 |
H1 | O2 | C3 | N4 | H5 | N6 | H7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 2.3968 | 1.9837 | 3.1907 | 1.6838 | 1.0107 | 5.1207 | 5.0152 | 4.3479 | 4.4014 | 4.1342 | 4.7502 | 3.4060 | 3.7665 | O2 | 2.3968 | 1.2243 | 2.2898 | 3.1106 | 2.2915 | 3.4967 | 3.5309 | 2.2481 | 2.7582 | 4.1917 | 4.3144 | 3.8349 | 3.6180 | C3 | 1.9837 | 1.2243 | 1.3756 | 2.0674 | 1.3978 | 3.1700 | 3.1505 | 2.4429 | 2.4299 | 3.0691 | 3.3142 | 2.6478 | 2.4906 | N4 | 3.1907 | 2.2898 | 1.3756 | 2.5692 | 2.3369 | 2.1055 | 2.1105 | 2.0605 | 1.4510 | 2.1340 | 2.0822 | 2.0939 | 1.4498 | H5 | 1.6838 | 3.1106 | 2.0674 | 2.5692 | 1.0110 | 4.6565 | 4.3715 | 4.3204 | 3.9690 | 2.6708 | 3.6035 | 2.1446 | 2.5397 | N6 | 1.0107 | 2.2915 | 1.3978 | 2.3369 | 1.0110 | 4.3362 | 4.2865 | 3.8316 | 3.6759 | 3.2026 | 3.7490 | 2.4165 | 2.7667 | H7 | 5.1207 | 3.4967 | 3.1700 | 2.1055 | 4.6565 | 4.3362 | 1.7813 | 1.7860 | 1.0976 | 3.4630 | 2.4484 | 3.5827 | 2.7754 | H8 | 5.0152 | 3.5309 | 3.1505 | 2.1105 | 4.3715 | 4.2865 | 1.7813 | 1.7890 | 1.0983 | 2.9069 | 2.8507 | 3.8201 | 2.7849 | H9 | 4.3479 | 2.2481 | 2.4429 | 2.0605 | 4.3204 | 3.8316 | 1.7860 | 1.7890 | 1.0895 | 3.8994 | 3.6090 | 4.1215 | 3.3791 | C10 | 4.4014 | 2.7582 | 2.4299 | 1.4510 | 3.9690 | 3.6759 | 1.0976 | 1.0983 | 1.0895 | 2.9984 | 2.5864 | 3.3608 | 2.4839 | H11 | 4.1342 | 4.1917 | 3.0691 | 2.1340 | 2.6708 | 3.2026 | 3.4630 | 2.9069 | 3.8994 | 2.9984 | 1.7734 | 1.7879 | 1.1012 | H12 | 4.7502 | 4.3144 | 3.3142 | 2.0822 | 3.6035 | 3.7490 | 2.4484 | 2.8507 | 3.6090 | 2.5864 | 1.7734 | 1.7688 | 1.0951 | H13 | 3.4060 | 3.8349 | 2.6478 | 2.0939 | 2.1446 | 2.4165 | 3.5827 | 3.8201 | 4.1215 | 3.3608 | 1.7879 | 1.7688 | 1.0927 | C14 | 3.7665 | 3.6180 | 2.4906 | 1.4498 | 2.5397 | 2.7667 | 2.7754 | 2.7849 | 3.3791 | 2.4839 | 1.1012 | 1.0951 | 1.0927 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N6 | C3 | 109.855 | H1 | N6 | H5 | 112.788 | |
O2 | C3 | N4 | 123.360 | O2 | C3 | N6 | 121.696 | |
C3 | N4 | C10 | 118.537 | C3 | N4 | C14 | 123.631 | |
C3 | N6 | H5 | 117.340 | N4 | C3 | N6 | 114.833 | |
N4 | C10 | H7 | 110.651 | N4 | C10 | H8 | 111.009 | |
N4 | C10 | H9 | 107.545 | N4 | C14 | H11 | 112.839 | |
N4 | C14 | H12 | 109.015 | N4 | C14 | H13 | 110.093 | |
H7 | C10 | H8 | 108.427 | H7 | C10 | H9 | 109.488 | |
H8 | C10 | H9 | 109.707 | C10 | N4 | C14 | 117.807 | |
H11 | C14 | H12 | 107.694 | H11 | C14 | H13 | 109.159 | |
H12 | C14 | H13 | 107.896 |