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 | -271.481574 |
Energy at 298.15K | -271.491922 |
Nuclear repulsion energy | 243.341924 |
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 | 3087 | 3055 | 13.27 | |||
2 | A | 3048 | 3016 | 25.59 | |||
3 | A | 3039 | 3008 | 59.80 | |||
4 | A | 3037 | 3006 | 44.36 | |||
5 | A | 3035 | 3003 | 1.82 | |||
6 | A | 3031 | 3000 | 4.20 | |||
7 | A | 2987 | 2956 | 5.92 | |||
8 | A | 2973 | 2942 | 7.04 | |||
9 | A | 2967 | 2936 | 16.83 | |||
10 | A | 2964 | 2933 | 26.93 | |||
11 | A | 1734 | 1716 | 160.94 | |||
12 | A | 1481 | 1466 | 24.53 | |||
13 | A | 1473 | 1458 | 8.37 | |||
14 | A | 1461 | 1446 | 4.97 | |||
15 | A | 1456 | 1441 | 0.78 | |||
16 | A | 1439 | 1424 | 12.05 | |||
17 | A | 1430 | 1415 | 14.91 | |||
18 | A | 1378 | 1364 | 5.83 | |||
19 | A | 1355 | 1341 | 7.21 | |||
20 | A | 1340 | 1326 | 51.38 | |||
21 | A | 1307 | 1293 | 1.86 | |||
22 | A | 1284 | 1271 | 1.38 | |||
23 | A | 1215 | 1203 | 46.26 | |||
24 | A | 1151 | 1139 | 2.03 | |||
25 | A | 1100 | 1088 | 1.09 | |||
26 | A | 1060 | 1049 | 22.50 | |||
27 | A | 984 | 974 | 1.38 | |||
28 | A | 942 | 932 | 1.17 | |||
29 | A | 907 | 897 | 15.06 | |||
30 | A | 906 | 896 | 11.52 | |||
31 | A | 880 | 871 | 5.32 | |||
32 | A | 702 | 695 | 6.00 | |||
33 | A | 579 | 573 | 0.31 | |||
34 | A | 511 | 506 | 6.51 | |||
35 | A | 475 | 470 | 3.33 | |||
36 | A | 324 | 320 | 1.08 | |||
37 | A | 265 | 262 | 1.41 | |||
38 | A | 245 | 243 | 0.36 | |||
39 | A | 234 | 232 | 0.13 | |||
40 | A | 204 | 202 | 0.29 | |||
41 | A | 134 | 132 | 0.24 | |||
42 | A | 44 | 44 | 2.77 |
A | B | C |
---|---|---|
0.15016 | 0.09006 | 0.07845 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.602 | -0.881 | -0.744 |
C2 | 0.830 | -0.132 | -0.167 |
H3 | 1.261 | 1.925 | 0.336 |
H4 | 2.385 | 0.731 | 1.044 |
H5 | 0.736 | 0.967 | 1.727 |
C6 | 1.333 | 0.927 | 0.802 |
H7 | -0.792 | -0.842 | -1.306 |
C8 | -0.685 | -0.246 | -0.384 |
H9 | -0.943 | 1.689 | -1.393 |
H10 | -0.817 | -2.027 | 0.895 |
H11 | -1.329 | 1.725 | 0.346 |
H12 | -1.228 | -0.508 | 1.734 |
H13 | -2.377 | -1.227 | 0.587 |
H14 | -2.450 | 0.961 | -0.797 |
C15 | -1.307 | -1.049 | 0.777 |
C16 | -1.383 | 1.109 | -0.566 |
O1 | C2 | H3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | C15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2208 | 3.0263 | 2.5318 | 3.2051 | 2.3946 | 2.4595 | 2.4015 | 3.6746 | 3.1394 | 4.0713 | 3.7802 | 4.2101 | 4.4516 | 3.2869 | 3.5924 | C2 | 1.2208 | 2.1610 | 2.1515 | 2.1917 | 1.5213 | 2.1053 | 1.5355 | 2.8216 | 2.7266 | 2.8940 | 2.8268 | 3.4717 | 3.5145 | 2.5095 | 2.5688 | H3 | 3.0263 | 2.1610 | 1.7858 | 1.7680 | 1.1033 | 3.8165 | 3.0037 | 2.8112 | 4.5001 | 2.5980 | 3.7502 | 4.8197 | 3.9980 | 3.9532 | 2.9105 | H4 | 2.5318 | 2.1515 | 1.7858 | 1.8006 | 1.0970 | 4.2532 | 3.5246 | 4.2343 | 4.2293 | 3.9077 | 3.8810 | 5.1690 | 5.1787 | 4.1069 | 4.1150 | H5 | 3.2051 | 2.1917 | 1.7680 | 1.8006 | 1.1016 | 3.8476 | 2.8190 | 3.6150 | 3.4742 | 2.5968 | 2.4556 | 3.9750 | 4.0642 | 3.0226 | 3.1249 | C6 | 2.3946 | 1.5213 | 1.1033 | 1.0970 | 1.1016 | 3.4770 | 2.6190 | 3.2523 | 3.6555 | 2.8165 | 3.0799 | 4.2955 | 4.1074 | 3.2974 | 3.0467 | H7 | 2.4595 | 2.1053 | 3.8165 | 4.2532 | 3.8476 | 3.4770 | 1.1030 | 2.5362 | 2.5004 | 3.0996 | 3.0897 | 2.4990 | 2.5017 | 2.1559 | 2.1686 | C8 | 2.4015 | 1.5355 | 3.0037 | 3.5246 | 2.8190 | 2.6190 | 1.1030 | 2.1974 | 2.1962 | 2.1985 | 2.2017 | 2.1826 | 2.1776 | 1.5415 | 1.5353 | H9 | 3.6746 | 2.8216 | 2.8112 | 4.2343 | 3.6150 | 3.2523 | 2.5362 | 2.1974 | 4.3653 | 1.7817 | 3.8316 | 3.8045 | 1.7759 | 3.5115 | 1.1015 | H10 | 3.1394 | 2.7266 | 4.5001 | 4.2293 | 3.4742 | 3.6555 | 2.5004 | 2.1962 | 4.3653 | 3.8264 | 1.7836 | 1.7797 | 3.8025 | 1.1004 | 3.5057 | H11 | 4.0713 | 2.8940 | 2.5980 | 3.9077 | 2.5968 | 2.8165 | 3.0996 | 2.1985 | 1.7817 | 3.8264 | 2.6307 | 3.1413 | 1.7740 | 2.8067 | 1.1020 | H12 | 3.7802 | 2.8268 | 3.7502 | 3.8810 | 2.4556 | 3.0799 | 3.0897 | 2.2017 | 3.8316 | 1.7836 | 2.6307 | 1.7760 | 3.1717 | 1.1023 | 2.8156 | H13 | 4.2101 | 3.4717 | 4.8197 | 5.1690 | 3.9750 | 4.2955 | 2.4990 | 2.1826 | 3.8045 | 1.7797 | 3.1413 | 1.7760 | 2.5901 | 1.1015 | 2.7879 | H14 | 4.4516 | 3.5145 | 3.9980 | 5.1787 | 4.0642 | 4.1074 | 2.5017 | 2.1776 | 1.7759 | 3.8025 | 1.7740 | 3.1717 | 2.5901 | 2.7972 | 1.1015 | C15 | 3.2869 | 2.5095 | 3.9532 | 4.1069 | 3.0226 | 3.2974 | 2.1559 | 1.5415 | 3.5115 | 1.1004 | 2.8067 | 1.1023 | 1.1015 | 2.7972 | 2.5424 | C16 | 3.5924 | 2.5688 | 2.9105 | 4.1150 | 3.1249 | 3.0467 | 2.1686 | 1.5353 | 1.1015 | 3.5057 | 1.1020 | 2.8156 | 2.7879 | 1.1015 | 2.5424 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C6 | 121.294 | O1 | C2 | C8 | 120.788 | |
C2 | C6 | H3 | 109.825 | C2 | C6 | H4 | 109.448 | |
C2 | C6 | H5 | 112.372 | C2 | C8 | H7 | 104.669 | |
C2 | C8 | C15 | 109.284 | C2 | C8 | C16 | 113.547 | |
H3 | C6 | H4 | 108.512 | H3 | C6 | H5 | 106.617 | |
H4 | C6 | H5 | 109.966 | C6 | C2 | C8 | 117.912 | |
H7 | C8 | C15 | 108.074 | H7 | C8 | C16 | 109.477 | |
C8 | C15 | H10 | 111.375 | C8 | C15 | H12 | 111.695 | |
C8 | C15 | H13 | 110.229 | C8 | C16 | H9 | 111.843 | |
C8 | C16 | H11 | 111.903 | C8 | C16 | H14 | 110.270 | |
H9 | C16 | H11 | 107.921 | H9 | C16 | H14 | 107.447 | |
H10 | C15 | H12 | 108.137 | H10 | C15 | H13 | 107.847 | |
H11 | C16 | H14 | 107.238 | H12 | C15 | H13 | 107.390 | |
C15 | C8 | C16 | 111.448 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.266 | |||
2 | C | 0.317 | |||
3 | H | 0.243 | |||
4 | H | 0.243 | |||
5 | H | 0.233 | |||
6 | C | -0.733 | |||
7 | H | 0.231 | |||
8 | C | -0.325 | |||
9 | H | 0.227 | |||
10 | H | 0.234 | |||
11 | H | 0.216 | |||
12 | H | 0.212 | |||
13 | H | 0.225 | |||
14 | H | 0.225 | |||
15 | C | -0.636 | |||
16 | C | -0.646 |
x | y | z | Total | |
---|---|---|---|---|
-1.848 | 1.564 | 1.201 | 2.702 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.900 | 0.011 | 0.043 |
y | 0.011 | 8.965 | 0.389 |
z | 0.043 | 0.389 | 8.277 |
<r2> | 181.627 |
---|---|
(<r2>)1/2 | 13.477 |