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 | -270.219881 |
Energy at 298.15K | -270.230706 |
HF Energy | -270.219881 |
Nuclear repulsion energy | 239.597149 |
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 | 3173 | 3029 | 13.51 | |||
2 | A | 3162 | 3018 | 16.23 | |||
3 | A | 3155 | 3012 | 30.02 | |||
4 | A | 3145 | 3002 | 26.37 | |||
5 | A | 3105 | 2965 | 10.21 | |||
6 | A | 3089 | 2948 | 10.33 | |||
7 | A | 3072 | 2933 | 18.11 | |||
8 | A | 3060 | 2922 | 23.41 | |||
9 | A | 3038 | 2900 | 8.69 | |||
10 | A | 2919 | 2787 | 116.58 | |||
11 | A | 1768 | 1688 | 100.40 | |||
12 | A | 1576 | 1504 | 6.65 | |||
13 | A | 1568 | 1497 | 13.62 | |||
14 | A | 1561 | 1490 | 6.98 | |||
15 | A | 1560 | 1489 | 16.24 | |||
16 | A | 1543 | 1473 | 0.38 | |||
17 | A | 1471 | 1404 | 16.56 | |||
18 | A | 1461 | 1395 | 12.29 | |||
19 | A | 1450 | 1384 | 0.10 | |||
20 | A | 1399 | 1335 | 4.03 | |||
21 | A | 1377 | 1315 | 1.18 | |||
22 | A | 1345 | 1284 | 4.34 | |||
23 | A | 1311 | 1251 | 1.65 | |||
24 | A | 1224 | 1168 | 1.81 | |||
25 | A | 1185 | 1131 | 3.72 | |||
26 | A | 1152 | 1100 | 5.30 | |||
27 | A | 1062 | 1014 | 2.29 | |||
28 | A | 1040 | 993 | 7.23 | |||
29 | A | 1019 | 973 | 23.83 | |||
30 | A | 970 | 926 | 2.71 | |||
31 | A | 921 | 879 | 22.14 | |||
32 | A | 818 | 781 | 7.45 | |||
33 | A | 800 | 763 | 3.88 | |||
34 | A | 673 | 642 | 5.98 | |||
35 | A | 415 | 396 | 0.99 | |||
36 | A | 400 | 382 | 0.87 | |||
37 | A | 296 | 283 | 7.74 | |||
38 | A | 272 | 259 | 0.67 | |||
39 | A | 233 | 222 | 2.30 | |||
40 | A | 188 | 180 | 0.68 | |||
41 | A | 92 | 87 | 1.98 | |||
42 | A | 81 | 77 | 2.63 |
A | B | C |
---|---|---|
0.23887 | 0.06949 | 0.05828 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.359 | -0.714 | 0.193 |
C2 | -0.077 | 0.061 | 0.404 |
C3 | 1.068 | -0.678 | -0.324 |
C4 | 2.453 | -0.119 | 0.030 |
C5 | -0.252 | 1.506 | -0.060 |
O6 | -2.412 | -0.235 | -0.217 |
H7 | -1.268 | -1.789 | 0.445 |
H8 | 0.139 | 0.028 | 1.485 |
H9 | 1.032 | -1.744 | -0.058 |
H10 | 0.898 | -0.606 | -1.405 |
H11 | 3.239 | -0.688 | -0.478 |
H12 | 2.544 | 0.928 | -0.272 |
H13 | 2.627 | -0.183 | 1.110 |
H14 | -0.411 | 1.530 | -1.143 |
H15 | -1.131 | 1.953 | 0.412 |
H16 | 0.625 | 2.110 | 0.183 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5127 | 2.4817 | 3.8617 | 2.4930 | 1.2272 | 1.1086 | 2.1128 | 2.6156 | 2.7675 | 4.6468 | 4.2600 | 4.1246 | 2.7777 | 2.6847 | 3.4512 | C2 | 1.5127 | 1.5453 | 2.5642 | 1.5273 | 2.4342 | 2.2014 | 1.1028 | 2.1683 | 2.1608 | 3.5123 | 2.8427 | 2.8056 | 2.1587 | 2.1652 | 2.1772 | C3 | 2.4817 | 1.5453 | 1.5349 | 2.5659 | 3.5100 | 2.6990 | 2.1521 | 1.0987 | 1.0971 | 2.1765 | 2.1824 | 2.1749 | 2.7810 | 3.5072 | 2.8689 | C4 | 3.8617 | 2.5642 | 1.5349 | 3.1573 | 4.8729 | 4.1004 | 2.7373 | 2.1601 | 2.1712 | 1.0948 | 1.0939 | 1.0957 | 3.5066 | 4.1578 | 2.8875 | C5 | 2.4930 | 1.5273 | 2.5659 | 3.1573 | 2.7783 | 3.4852 | 2.1736 | 3.4943 | 2.7556 | 4.1444 | 2.8635 | 3.5374 | 1.0946 | 1.0932 | 1.0926 | O6 | 1.2272 | 2.4342 | 3.5100 | 4.8729 | 2.7783 | 2.0402 | 3.0780 | 3.7637 | 3.5365 | 5.6753 | 5.0913 | 5.2113 | 2.8242 | 2.6114 | 3.8578 | H7 | 1.1086 | 2.2014 | 2.6990 | 4.1004 | 3.4852 | 2.0402 | 2.5229 | 2.3553 | 3.0849 | 4.7312 | 4.7368 | 4.2660 | 3.7780 | 3.7445 | 4.3430 | H8 | 2.1128 | 1.1028 | 2.1521 | 2.7373 | 2.1736 | 3.0780 | 2.5229 | 2.5127 | 3.0543 | 3.7381 | 3.1117 | 2.5249 | 3.0762 | 2.5437 | 2.5035 | H9 | 2.6156 | 2.1683 | 1.0987 | 2.1601 | 3.4943 | 3.7637 | 2.3553 | 2.5127 | 1.7686 | 2.4825 | 3.0776 | 2.5183 | 3.7384 | 4.3086 | 3.8831 | H10 | 2.7675 | 2.1608 | 1.0971 | 2.1712 | 2.7556 | 3.5365 | 3.0849 | 3.0543 | 1.7686 | 2.5191 | 2.5193 | 3.0810 | 2.5187 | 3.7373 | 3.1585 | H11 | 4.6468 | 3.5123 | 2.1765 | 1.0948 | 4.1444 | 5.6753 | 4.7312 | 3.7381 | 2.4825 | 2.5191 | 1.7708 | 1.7747 | 4.3220 | 5.1830 | 3.8859 | H12 | 4.2600 | 2.8427 | 2.1824 | 1.0939 | 2.8635 | 5.0913 | 4.7368 | 3.1117 | 3.0776 | 2.5193 | 1.7708 | 1.7755 | 3.1387 | 3.8767 | 2.2999 | H13 | 4.1246 | 2.8056 | 2.1749 | 1.0957 | 3.5374 | 5.2113 | 4.2660 | 2.5249 | 2.5183 | 3.0810 | 1.7747 | 1.7755 | 4.1518 | 4.3790 | 3.1826 | H14 | 2.7777 | 2.1587 | 2.7810 | 3.5066 | 1.0946 | 2.8242 | 3.7780 | 3.0762 | 3.7384 | 2.5187 | 4.3220 | 3.1387 | 4.1518 | 1.7651 | 1.7798 | H15 | 2.6847 | 2.1652 | 3.5072 | 4.1578 | 1.0932 | 2.6114 | 3.7445 | 2.5437 | 4.3086 | 3.7373 | 5.1830 | 3.8767 | 4.3790 | 1.7651 | 1.7781 | H16 | 3.4512 | 2.1772 | 2.8689 | 2.8875 | 1.0926 | 3.8578 | 4.3430 | 2.5035 | 3.8831 | 3.1585 | 3.8859 | 2.2999 | 3.1826 | 1.7798 | 1.7781 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 108.487 | C1 | C2 | C5 | 110.177 | |
C1 | C2 | H8 | 106.709 | C2 | C1 | O6 | 125.020 | |
C2 | C1 | H7 | 113.339 | C2 | C3 | C4 | 112.705 | |
C2 | C3 | H9 | 109.017 | C2 | C3 | H10 | 108.523 | |
C2 | C5 | H14 | 109.736 | C2 | C5 | H15 | 110.334 | |
C2 | C5 | H16 | 111.326 | C3 | C2 | C5 | 113.249 | |
C3 | C2 | H8 | 107.541 | C3 | C4 | H11 | 110.599 | |
C3 | C4 | H12 | 111.124 | C3 | C4 | H13 | 110.423 | |
C4 | C3 | H9 | 109.091 | C4 | C3 | H10 | 110.046 | |
C5 | C2 | H8 | 110.428 | O6 | C1 | H7 | 121.640 | |
H9 | C3 | H10 | 107.311 | H11 | C4 | H12 | 108.006 | |
H11 | C4 | H13 | 108.228 | H12 | C4 | H13 | 108.363 | |
H14 | C5 | H15 | 107.560 | H14 | C5 | H16 | 108.918 | |
H15 | C5 | H16 | 108.877 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.295 | |||
2 | C | -0.420 | |||
3 | C | -0.420 | |||
4 | C | -0.624 | |||
5 | C | -0.596 | |||
6 | O | -0.431 | |||
7 | H | 0.178 | |||
8 | H | 0.246 | |||
9 | H | 0.218 | |||
10 | H | 0.227 | |||
11 | H | 0.220 | |||
12 | H | 0.222 | |||
13 | H | 0.213 | |||
14 | H | 0.223 | |||
15 | H | 0.234 | |||
16 | H | 0.214 |
x | y | z | Total | |
---|---|---|---|---|
2.514 | -0.507 | 0.721 | 2.664 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.820 | -0.291 | 0.281 |
y | -0.291 | 7.516 | -0.217 |
z | 0.281 | -0.217 | 6.300 |
<r2> | 203.292 |
---|---|
(<r2>)1/2 | 14.258 |