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 | -270.124371 |
Energy at 298.15K | -270.135305 |
Nuclear repulsion energy | 245.925455 |
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 | 3274 | 2975 | 16.64 | |||
2 | A | 3232 | 2937 | 49.45 | |||
3 | A | 3227 | 2932 | 45.55 | |||
4 | A | 3226 | 2931 | 48.91 | |||
5 | A | 3216 | 2922 | 26.87 | |||
6 | A | 3213 | 2920 | 10.23 | |||
7 | A | 3192 | 2900 | 0.60 | |||
8 | A | 3173 | 2883 | 7.14 | |||
9 | A | 3160 | 2871 | 14.16 | |||
10 | A | 3155 | 2867 | 30.65 | |||
11 | A | 1972 | 1792 | 265.14 | |||
12 | A | 1630 | 1481 | 16.70 | |||
13 | A | 1623 | 1475 | 5.96 | |||
14 | A | 1613 | 1466 | 2.19 | |||
15 | A | 1608 | 1461 | 1.12 | |||
16 | A | 1599 | 1452 | 7.64 | |||
17 | A | 1584 | 1440 | 11.79 | |||
18 | A | 1546 | 1405 | 3.31 | |||
19 | A | 1525 | 1386 | 2.97 | |||
20 | A | 1522 | 1383 | 31.75 | |||
21 | A | 1469 | 1335 | 2.42 | |||
22 | A | 1456 | 1323 | 2.20 | |||
23 | A | 1365 | 1241 | 44.45 | |||
24 | A | 1285 | 1168 | 4.00 | |||
25 | A | 1224 | 1112 | 1.12 | |||
26 | A | 1188 | 1079 | 14.39 | |||
27 | A | 1096 | 996 | 2.46 | |||
28 | A | 1040 | 945 | 0.54 | |||
29 | A | 1025 | 931 | 15.51 | |||
30 | A | 1004 | 913 | 0.54 | |||
31 | A | 955 | 868 | 2.82 | |||
32 | A | 769 | 699 | 3.78 | |||
33 | A | 654 | 595 | 1.26 | |||
34 | A | 564 | 513 | 12.51 | |||
35 | A | 533 | 484 | 5.97 | |||
36 | A | 356 | 324 | 1.73 | |||
37 | A | 291 | 264 | 1.82 | |||
38 | A | 274 | 249 | 0.39 | |||
39 | A | 254 | 231 | 0.44 | |||
40 | A | 225 | 204 | 0.71 | |||
41 | A | 137 | 125 | 0.06 | |||
42 | A | 56 | 51 | 4.94 |
A | B | C |
---|---|---|
0.15314 | 0.09066 | 0.08038 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.557 | -0.839 | -0.787 |
C2 | 0.821 | -0.140 | -0.173 |
H3 | 1.307 | 1.852 | 0.419 |
H4 | 2.394 | 0.617 | 1.048 |
H5 | 0.785 | 0.850 | 1.752 |
C6 | 1.362 | 0.852 | 0.835 |
H7 | -0.807 | -0.793 | -1.297 |
C8 | -0.686 | -0.232 | -0.379 |
H9 | -0.894 | 1.709 | -1.340 |
H10 | -0.860 | -2.012 | 0.856 |
H11 | -1.301 | 1.723 | 0.368 |
H12 | -1.236 | -0.525 | 1.712 |
H13 | -2.377 | -1.186 | 0.563 |
H14 | -2.400 | 1.007 | -0.790 |
C15 | -1.322 | -1.037 | 0.760 |
C16 | -1.353 | 1.136 | -0.542 |
O1 | C2 | H3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | C15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.1871 | 2.9598 | 2.4877 | 3.1457 | 2.3519 | 2.4189 | 2.3593 | 3.5792 | 3.1488 | 4.0085 | 3.7617 | 4.1741 | 4.3661 | 3.2751 | 3.5252 | C2 | 1.1871 | 2.1340 | 2.1296 | 2.1640 | 1.5139 | 2.0838 | 1.5236 | 2.7794 | 2.7176 | 2.8748 | 2.8167 | 3.4444 | 3.4738 | 2.5038 | 2.5472 | H3 | 2.9598 | 2.1340 | 1.7607 | 1.7470 | 1.0845 | 3.7964 | 2.9921 | 2.8219 | 4.4514 | 2.6125 | 3.7140 | 4.7776 | 3.9897 | 3.9216 | 2.9178 | H4 | 2.4877 | 2.1296 | 1.7607 | 1.7708 | 1.0792 | 4.2109 | 3.4985 | 4.2079 | 4.1869 | 3.9163 | 3.8628 | 5.1231 | 5.1480 | 4.0776 | 4.1027 | H5 | 3.1457 | 2.1640 | 1.7470 | 1.7708 | 1.0826 | 3.8119 | 2.8062 | 3.6220 | 3.4202 | 2.6516 | 2.4452 | 3.9444 | 4.0775 | 2.9976 | 3.1487 | C6 | 2.3519 | 1.5139 | 1.0845 | 1.0792 | 1.0826 | 3.4581 | 2.6159 | 3.2494 | 3.6244 | 2.8407 | 3.0686 | 4.2671 | 4.1004 | 3.2832 | 3.0574 | H7 | 2.4189 | 2.0838 | 3.7964 | 4.2109 | 3.8119 | 3.4581 | 1.0828 | 2.5042 | 2.4747 | 3.0568 | 3.0521 | 2.4660 | 2.4562 | 2.1354 | 2.1418 | C8 | 2.3593 | 1.5236 | 2.9921 | 3.4985 | 2.8062 | 2.6159 | 1.0828 | 2.1760 | 2.1735 | 2.1809 | 2.1828 | 2.1585 | 2.1539 | 1.5339 | 1.5301 | H9 | 3.5792 | 2.7794 | 2.8219 | 4.2079 | 3.6220 | 3.2494 | 2.5042 | 2.1760 | 4.3209 | 1.7556 | 3.7986 | 3.7687 | 1.7500 | 3.4841 | 1.0843 | H10 | 3.1488 | 2.7176 | 4.4514 | 4.1869 | 3.4202 | 3.6244 | 2.4747 | 2.1735 | 4.3209 | 3.7920 | 1.7566 | 1.7526 | 3.7670 | 1.0832 | 3.4792 | H11 | 4.0085 | 2.8748 | 2.6125 | 3.9163 | 2.6516 | 2.8407 | 3.0568 | 2.1809 | 1.7556 | 3.7920 | 2.6204 | 3.1071 | 1.7486 | 2.7877 | 1.0840 | H12 | 3.7617 | 2.8167 | 3.7140 | 3.8628 | 2.4452 | 3.0686 | 3.0521 | 2.1828 | 3.7986 | 1.7566 | 2.6204 | 1.7492 | 3.1562 | 1.0844 | 2.8030 | H13 | 4.1741 | 3.4444 | 4.7776 | 5.1231 | 3.9444 | 4.2671 | 2.4660 | 2.1585 | 3.7687 | 1.7526 | 3.1071 | 1.7492 | 2.5762 | 1.0835 | 2.7678 | H14 | 4.3661 | 3.4738 | 3.9897 | 5.1480 | 4.0775 | 4.1004 | 2.4562 | 2.1539 | 1.7500 | 3.7670 | 1.7486 | 3.1562 | 2.5762 | 2.7822 | 1.0834 | C15 | 3.2751 | 2.5038 | 3.9216 | 4.0776 | 2.9976 | 3.2832 | 2.1354 | 1.5339 | 3.4841 | 1.0832 | 2.7877 | 1.0844 | 1.0835 | 2.7822 | 2.5337 | C16 | 3.5252 | 2.5472 | 2.9178 | 4.1027 | 3.1487 | 3.0574 | 2.1418 | 1.5301 | 1.0843 | 3.4792 | 1.0840 | 2.8030 | 2.7678 | 1.0834 | 2.5337 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C6 | 120.609 | O1 | C2 | C8 | 120.490 | |
C2 | C6 | H3 | 109.306 | C2 | C6 | H4 | 109.275 | |
C2 | C6 | H5 | 111.829 | C2 | C8 | H7 | 104.896 | |
C2 | C8 | C15 | 109.951 | C2 | C8 | C16 | 113.048 | |
H3 | C6 | H4 | 108.929 | H3 | C6 | H5 | 107.444 | |
H4 | C6 | H5 | 110.001 | C6 | C2 | C8 | 118.900 | |
H7 | C8 | C15 | 108.148 | H7 | C8 | C16 | 108.906 | |
C8 | C15 | H10 | 111.131 | C8 | C15 | H12 | 111.813 | |
C8 | C15 | H13 | 109.916 | C8 | C16 | H9 | 111.534 | |
C8 | C16 | H11 | 111.951 | C8 | C16 | H14 | 109.820 | |
H9 | C16 | H11 | 108.128 | H9 | C16 | H14 | 107.665 | |
H10 | C15 | H12 | 108.274 | H10 | C15 | H13 | 107.979 | |
H11 | C16 | H14 | 107.566 | H12 | C15 | H13 | 107.582 | |
C15 | C8 | C16 | 111.565 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.913 | |||
2 | C | 0.724 | |||
3 | H | 0.165 | |||
4 | H | 0.137 | |||
5 | H | 0.137 | |||
6 | C | -0.288 | |||
7 | H | 0.096 | |||
8 | C | -0.101 | |||
9 | H | 0.129 | |||
10 | H | 0.144 | |||
11 | H | 0.148 | |||
12 | H | 0.136 | |||
13 | H | 0.129 | |||
14 | H | 0.129 | |||
15 | C | -0.395 | |||
16 | C | -0.377 |
x | y | z | Total | |
---|---|---|---|---|
-2.188 | 1.818 | 1.604 | 3.266 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.517 | -0.138 | -0.117 |
y | -0.138 | 8.805 | 0.279 |
z | -0.117 | 0.279 | 8.309 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |