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 | -310.314200 |
Energy at 298.15K | |
HF Energy | -309.103185 |
Nuclear repulsion energy | 335.727944 |
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 | 3137 | 3137 | 63.88 | |||
2 | A | 3126 | 3126 | 73.14 | |||
3 | A | 3122 | 3122 | 4.67 | |||
4 | A | 3117 | 3117 | 60.48 | |||
5 | A | 3110 | 3110 | 19.02 | |||
6 | A | 3104 | 3104 | 37.40 | |||
7 | A | 3077 | 3077 | 15.91 | |||
8 | A | 3073 | 3073 | 34.48 | |||
9 | A | 3070 | 3070 | 31.27 | |||
10 | A | 3057 | 3057 | 21.88 | |||
11 | A | 3050 | 3050 | 35.18 | |||
12 | A | 3034 | 3034 | 66.69 | |||
13 | A | 1563 | 1563 | 8.82 | |||
14 | A | 1550 | 1550 | 3.39 | |||
15 | A | 1543 | 1543 | 7.50 | |||
16 | A | 1538 | 1538 | 5.84 | |||
17 | A | 1533 | 1533 | 5.62 | |||
18 | A | 1518 | 1518 | 4.13 | |||
19 | A | 1457 | 1457 | 3.91 | |||
20 | A | 1439 | 1439 | 10.66 | |||
21 | A | 1437 | 1437 | 0.81 | |||
22 | A | 1428 | 1428 | 4.54 | |||
23 | A | 1417 | 1417 | 0.26 | |||
24 | A | 1391 | 1391 | 0.44 | |||
25 | A | 1364 | 1364 | 4.19 | |||
26 | A | 1351 | 1351 | 18.75 | |||
27 | A | 1320 | 1320 | 5.96 | |||
28 | A | 1307 | 1307 | 20.40 | |||
29 | A | 1274 | 1274 | 2.50 | |||
30 | A | 1239 | 1239 | 13.81 | |||
31 | A | 1226 | 1226 | 82.15 | |||
32 | A | 1170 | 1170 | 10.20 | |||
33 | A | 1150 | 1150 | 3.21 | |||
34 | A | 1076 | 1076 | 6.11 | |||
35 | A | 1061 | 1061 | 13.10 | |||
36 | A | 1055 | 1055 | 7.14 | |||
37 | A | 1013 | 1013 | 7.37 | |||
38 | A | 930 | 930 | 3.81 | |||
39 | A | 924 | 924 | 0.28 | |||
40 | A | 884 | 884 | 2.67 | |||
41 | A | 853 | 853 | 3.73 | |||
42 | A | 831 | 831 | 6.22 | |||
43 | A | 779 | 779 | 0.93 | |||
44 | A | 577 | 577 | 6.26 | |||
45 | A | 517 | 517 | 2.55 | |||
46 | A | 428 | 428 | 1.98 | |||
47 | A | 367 | 367 | 0.68 | |||
48 | A | 325 | 325 | 0.09 | |||
49 | A | 273 | 273 | 2.76 | |||
50 | A | 196 | 196 | 2.67 | |||
51 | A | 155 | 155 | 2.26 |
A | B | C |
---|---|---|
0.11181 | 0.10080 | 0.06098 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.778 | -1.182 | -0.508 |
C2 | -1.693 | -0.220 | -0.029 |
C3 | -1.062 | 1.108 | 0.413 |
C4 | 0.185 | 1.508 | -0.388 |
C5 | 1.468 | 0.840 | 0.126 |
C6 | 1.551 | -0.674 | -0.090 |
C7 | 0.313 | -1.451 | 0.351 |
H8 | -2.369 | -0.045 | -0.871 |
H9 | -2.291 | -0.641 | 0.794 |
H10 | -1.833 | 1.883 | 0.325 |
H11 | -0.798 | 1.071 | 1.477 |
H12 | 0.040 | 1.278 | -1.450 |
H13 | 0.316 | 2.593 | -0.316 |
H14 | 2.336 | 1.308 | -0.354 |
H15 | 1.561 | 1.058 | 1.199 |
H16 | 1.695 | -0.887 | -1.156 |
H17 | 2.430 | -1.068 | 0.434 |
H18 | 0.055 | -1.234 | 1.397 |
H19 | 0.508 | -2.526 | 0.281 |
O1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4109 | 2.4843 | 2.8592 | 3.0880 | 2.4194 | 1.4146 | 1.9886 | 2.0675 | 3.3459 | 3.0017 | 2.7584 | 3.9348 | 3.9895 | 3.6605 | 2.5731 | 3.3455 | 2.0797 | 2.0204 | C2 | 1.4109 | 1.5356 | 2.5772 | 3.3383 | 3.2759 | 2.3845 | 1.0933 | 1.1006 | 2.1370 | 2.1762 | 2.6959 | 3.4689 | 4.3210 | 3.7057 | 3.6319 | 4.2351 | 2.4734 | 3.2027 | C3 | 2.4843 | 1.5356 | 1.5355 | 2.5610 | 3.2026 | 2.9060 | 2.1646 | 2.1707 | 1.0961 | 1.0965 | 2.1718 | 2.1534 | 3.4891 | 2.7390 | 3.7475 | 4.1151 | 2.7749 | 3.9608 | C4 | 2.8592 | 2.5772 | 1.5355 | 1.5357 | 2.5914 | 3.0527 | 3.0276 | 3.4846 | 2.1725 | 2.1528 | 1.0962 | 1.0956 | 2.1602 | 2.1486 | 2.9334 | 3.5149 | 3.2745 | 4.1015 | C5 | 3.0880 | 3.3383 | 2.5610 | 1.5357 | 1.5319 | 2.5757 | 4.0624 | 4.0951 | 3.4676 | 2.6479 | 2.1722 | 2.1443 | 1.0961 | 1.0985 | 2.1631 | 2.1590 | 2.8133 | 3.5036 | C6 | 2.4194 | 3.2759 | 3.2026 | 2.5914 | 1.5319 | 1.5262 | 4.0455 | 3.9418 | 4.2610 | 3.3187 | 2.8183 | 3.5002 | 2.1482 | 2.1593 | 1.0961 | 1.0974 | 2.1827 | 2.1570 | C7 | 1.4146 | 2.3845 | 2.9060 | 3.0527 | 2.5757 | 1.5262 | 3.2656 | 2.7628 | 3.9648 | 2.9765 | 3.2816 | 4.0990 | 3.4927 | 2.9274 | 2.1206 | 2.1527 | 1.0994 | 1.0945 | H8 | 1.9886 | 1.0933 | 2.1646 | 3.0276 | 4.0624 | 4.0455 | 3.2656 | 1.7697 | 2.3308 | 3.0371 | 2.8088 | 3.8046 | 4.9223 | 4.5766 | 4.1596 | 5.0775 | 3.5258 | 3.9694 | H9 | 2.0675 | 1.1006 | 2.1707 | 3.4846 | 4.0951 | 3.9418 | 2.7628 | 1.7697 | 2.6072 | 2.3715 | 3.7617 | 4.2994 | 5.1494 | 4.2291 | 4.4434 | 4.7537 | 2.4933 | 3.4131 | H10 | 3.3459 | 2.1370 | 1.0961 | 2.1725 | 3.4676 | 4.2610 | 3.9648 | 2.3308 | 2.6072 | 1.7487 | 2.6501 | 2.3520 | 4.2621 | 3.6004 | 4.7230 | 5.1858 | 3.7980 | 4.9915 | H11 | 3.0017 | 2.1762 | 1.0965 | 2.1528 | 2.6479 | 3.3187 | 2.9765 | 3.0371 | 2.3715 | 1.7487 | 3.0515 | 2.6025 | 3.6365 | 2.3750 | 4.1200 | 4.0099 | 2.4581 | 4.0086 | H12 | 2.7584 | 2.6959 | 2.1718 | 1.0962 | 2.1722 | 2.8183 | 3.2816 | 2.8088 | 3.7617 | 2.6501 | 3.0515 | 1.7582 | 2.5441 | 3.0630 | 2.7411 | 3.8433 | 3.7973 | 4.2054 | H13 | 3.9348 | 3.4689 | 2.1534 | 1.0956 | 2.1443 | 3.5002 | 4.0990 | 3.8046 | 4.2994 | 2.3520 | 2.6025 | 1.7582 | 2.3943 | 2.4910 | 3.8366 | 4.2942 | 4.2012 | 5.1572 | H14 | 3.9895 | 4.3210 | 3.4891 | 2.1602 | 1.0961 | 2.1482 | 3.4927 | 4.9223 | 5.1494 | 4.2621 | 3.6365 | 2.5441 | 2.3943 | 1.7534 | 2.4234 | 2.5054 | 3.8379 | 4.2942 | H15 | 3.6605 | 3.7057 | 2.7390 | 2.1486 | 1.0985 | 2.1593 | 2.9274 | 4.5766 | 4.2291 | 3.6004 | 2.3750 | 3.0630 | 2.4910 | 1.7534 | 3.0573 | 2.4208 | 2.7494 | 3.8463 | H16 | 2.5731 | 3.6319 | 3.7475 | 2.9334 | 2.1631 | 1.0961 | 2.1206 | 4.1596 | 4.4434 | 4.7230 | 4.1200 | 2.7411 | 3.8366 | 2.4234 | 3.0573 | 1.7614 | 3.0543 | 2.4812 | H17 | 3.3455 | 4.2351 | 4.1151 | 3.5149 | 2.1590 | 1.0974 | 2.1527 | 5.0775 | 4.7537 | 5.1858 | 4.0099 | 3.8433 | 4.2942 | 2.5054 | 2.4208 | 1.7614 | 2.5686 | 2.4171 | H18 | 2.0797 | 2.4734 | 2.7749 | 3.2745 | 2.8133 | 2.1827 | 1.0994 | 3.5258 | 2.4933 | 3.7980 | 2.4581 | 3.7973 | 4.2012 | 3.8379 | 2.7494 | 3.0543 | 2.5686 | 1.7669 | H19 | 2.0204 | 3.2027 | 3.9608 | 4.1015 | 3.5036 | 2.1570 | 1.0945 | 3.9694 | 3.4131 | 4.9915 | 4.0086 | 4.2054 | 5.1572 | 4.2942 | 3.8463 | 2.4812 | 2.4171 | 1.7669 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 114.876 | O1 | C2 | H8 | 104.424 | |
O1 | C2 | H9 | 110.194 | O1 | C7 | C6 | 110.658 | |
O1 | C7 | H18 | 111.013 | O1 | C7 | H19 | 106.563 | |
C2 | O1 | C7 | 115.109 | C2 | C3 | C4 | 114.110 | |
C2 | C3 | H10 | 107.410 | C2 | C3 | H11 | 110.433 | |
C3 | C2 | H8 | 109.706 | C3 | C2 | H9 | 109.758 | |
C3 | C4 | C5 | 112.996 | C3 | C4 | H12 | 110.107 | |
C3 | C4 | H13 | 108.704 | C4 | C3 | H10 | 110.165 | |
C4 | C3 | H11 | 108.610 | C4 | C5 | C6 | 115.291 | |
C4 | C5 | H14 | 109.186 | C4 | C5 | H15 | 108.155 | |
C5 | C4 | H12 | 110.127 | C5 | C4 | H13 | 107.994 | |
C5 | C6 | C7 | 114.758 | C5 | C6 | H16 | 109.678 | |
C5 | C6 | H17 | 109.285 | C6 | C5 | H14 | 108.516 | |
C6 | C5 | H15 | 109.241 | C6 | C7 | H18 | 111.435 | |
C6 | C7 | H19 | 109.695 | C7 | C6 | H16 | 106.790 | |
C7 | C6 | H17 | 109.185 | H8 | C2 | H9 | 107.535 | |
H10 | C3 | H11 | 105.790 | H12 | C4 | H13 | 106.682 | |
H14 | C5 | H15 | 106.061 | H16 | C6 | H17 | 106.835 | |
H18 | C7 | H19 | 107.295 |