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 | -271.700644 |
Energy at 298.15K | -271.711334 |
Nuclear repulsion energy | 231.868981 |
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' | 3122 | 2997 | 37.70 | |||
2 | A' | 3055 | 2933 | 34.54 | |||
3 | A' | 3043 | 2922 | 25.05 | |||
4 | A' | 3028 | 2908 | 27.52 | |||
5 | A' | 3019 | 2898 | 20.50 | |||
6 | A' | 2880 | 2765 | 167.70 | |||
7 | A' | 1842 | 1769 | 159.67 | |||
8 | A' | 1504 | 1444 | 9.17 | |||
9 | A' | 1489 | 1430 | 0.94 | |||
10 | A' | 1480 | 1421 | 1.10 | |||
11 | A' | 1442 | 1384 | 15.49 | |||
12 | A' | 1412 | 1356 | 13.31 | |||
13 | A' | 1405 | 1349 | 2.55 | |||
14 | A' | 1399 | 1343 | 7.53 | |||
15 | A' | 1358 | 1304 | 15.42 | |||
16 | A' | 1265 | 1215 | 5.87 | |||
17 | A' | 1138 | 1093 | 10.80 | |||
18 | A' | 1084 | 1041 | 0.41 | |||
19 | A' | 1048 | 1006 | 1.16 | |||
20 | A' | 924 | 887 | 1.51 | |||
21 | A' | 897 | 862 | 13.64 | |||
22 | A' | 694 | 666 | 14.01 | |||
23 | A' | 388 | 373 | 1.59 | |||
24 | A' | 281 | 270 | 4.56 | |||
25 | A' | 128 | 123 | 5.17 | |||
26 | A" | 3116 | 2992 | 63.49 | |||
27 | A" | 3097 | 2974 | 23.50 | |||
28 | A" | 3059 | 2937 | 5.02 | |||
29 | A" | 3046 | 2925 | 9.92 | |||
30 | A" | 1492 | 1432 | 8.52 | |||
31 | A" | 1321 | 1268 | 0.27 | |||
32 | A" | 1301 | 1249 | 0.07 | |||
33 | A" | 1227 | 1178 | 0.01 | |||
34 | A" | 1153 | 1107 | 0.19 | |||
35 | A" | 972 | 933 | 0.79 | |||
36 | A" | 848 | 814 | 0.16 | |||
37 | A" | 738 | 708 | 2.11 | |||
38 | A" | 663 | 636 | 3.78 | |||
39 | A" | 229 | 220 | 0.00 | |||
40 | A" | 188 | 181 | 1.21 | |||
41 | A" | 106 | 102 | 1.24 | |||
42 | A" | 56 | 53 | 1.69 |
A | B | C |
---|---|---|
0.34728 | 0.04936 | 0.04463 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.812 | -2.056 | 0.000 |
C2 | -0.368 | -1.128 | 0.000 |
C3 | 0.000 | 0.344 | 0.000 |
C4 | -1.214 | 1.263 | 0.000 |
C5 | -0.836 | 2.736 | 0.000 |
O6 | 1.959 | -1.699 | 0.000 |
H7 | 0.559 | -3.139 | 0.000 |
H8 | -0.986 | -1.390 | 0.869 |
H9 | -0.986 | -1.390 | -0.869 |
H10 | 0.627 | 0.554 | -0.871 |
H11 | 0.627 | 0.554 | 0.871 |
H12 | -1.835 | 1.043 | 0.875 |
H13 | -1.835 | 1.043 | -0.875 |
H14 | -1.719 | 3.377 | 0.000 |
H15 | -0.241 | 2.989 | -0.881 |
H16 | -0.241 | 2.989 | 0.881 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5012 | 2.5334 | 3.8880 | 5.0674 | 1.2015 | 1.1120 | 2.1051 | 2.1051 | 2.7572 | 2.7572 | 4.1684 | 4.1684 | 5.9937 | 5.2282 | 5.2282 | C2 | 1.5012 | 1.5172 | 2.5357 | 3.8923 | 2.3964 | 2.2142 | 1.0980 | 1.0980 | 2.1394 | 2.1394 | 2.7625 | 2.7625 | 4.7033 | 4.2119 | 4.2119 | C3 | 2.5334 | 1.5172 | 1.5226 | 2.5341 | 2.8305 | 3.5272 | 2.1756 | 2.1756 | 1.0935 | 1.0935 | 2.1500 | 2.1500 | 3.4866 | 2.7982 | 2.7982 | C4 | 3.8880 | 2.5357 | 1.5226 | 1.5214 | 4.3407 | 4.7450 | 2.8003 | 2.8003 | 2.1568 | 2.1568 | 1.0952 | 1.0952 | 2.1741 | 2.1686 | 2.1686 | C5 | 5.0674 | 3.8923 | 2.5341 | 1.5214 | 5.2426 | 6.0382 | 4.2191 | 4.2191 | 2.7682 | 2.7682 | 2.1519 | 2.1519 | 1.0913 | 1.0924 | 1.0924 | O6 | 1.2015 | 2.3964 | 2.8305 | 4.3407 | 5.2426 | 2.0083 | 3.0863 | 3.0863 | 2.7582 | 2.7582 | 4.7626 | 4.7626 | 6.2689 | 5.2531 | 5.2531 | H7 | 1.1120 | 2.2142 | 3.5272 | 4.7450 | 6.0382 | 2.0083 | 2.4902 | 2.4902 | 3.7944 | 3.7944 | 4.8975 | 4.8975 | 6.9027 | 6.2421 | 6.2421 | H8 | 2.1051 | 1.0980 | 2.1756 | 2.8003 | 4.2191 | 3.0863 | 2.4902 | 1.7382 | 3.0671 | 2.5258 | 2.5768 | 3.1116 | 4.9007 | 4.7738 | 4.4415 | H9 | 2.1051 | 1.0980 | 2.1756 | 2.8003 | 4.2191 | 3.0863 | 2.4902 | 1.7382 | 2.5258 | 3.0671 | 3.1116 | 2.5768 | 4.9007 | 4.4415 | 4.7738 | H10 | 2.7572 | 2.1394 | 1.0935 | 2.1568 | 2.7682 | 2.7582 | 3.7944 | 3.0671 | 2.5258 | 1.7418 | 3.0580 | 2.5106 | 3.7731 | 2.5855 | 3.1231 | H11 | 2.7572 | 2.1394 | 1.0935 | 2.1568 | 2.7682 | 2.7582 | 3.7944 | 2.5258 | 3.0671 | 1.7418 | 2.5106 | 3.0580 | 3.7731 | 3.1231 | 2.5855 | H12 | 4.1684 | 2.7625 | 2.1500 | 1.0952 | 2.1519 | 4.7626 | 4.8975 | 2.5768 | 3.1116 | 3.0580 | 2.5106 | 1.7503 | 2.4955 | 3.0675 | 2.5151 | H13 | 4.1684 | 2.7625 | 2.1500 | 1.0952 | 2.1519 | 4.7626 | 4.8975 | 3.1116 | 2.5768 | 2.5106 | 3.0580 | 1.7503 | 2.4955 | 2.5151 | 3.0675 | H14 | 5.9937 | 4.7033 | 3.4866 | 2.1741 | 1.0913 | 6.2689 | 6.9027 | 4.9007 | 4.9007 | 3.7731 | 3.7731 | 2.4955 | 2.4955 | 1.7636 | 1.7636 | H15 | 5.2282 | 4.2119 | 2.7982 | 2.1686 | 1.0924 | 5.2531 | 6.2421 | 4.7738 | 4.4415 | 2.5855 | 3.1231 | 3.0675 | 2.5151 | 1.7636 | 1.7619 | H16 | 5.2282 | 4.2119 | 2.7982 | 2.1686 | 1.0924 | 5.2531 | 6.2421 | 4.4415 | 4.7738 | 3.1231 | 2.5855 | 2.5151 | 3.0675 | 1.7636 | 1.7619 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 114.134 | C1 | C2 | H8 | 107.155 | |
C1 | C2 | H9 | 107.155 | C2 | C1 | O6 | 124.547 | |
C2 | C1 | H7 | 115.032 | C2 | C3 | C4 | 113.060 | |
C2 | C3 | H10 | 108.983 | C2 | C3 | H11 | 108.983 | |
C3 | C2 | H8 | 111.585 | C3 | C2 | H9 | 111.585 | |
C3 | C4 | C5 | 112.712 | C3 | C4 | H12 | 109.346 | |
C3 | C4 | H13 | 109.346 | C4 | C3 | H10 | 109.980 | |
C4 | C3 | H11 | 109.980 | C4 | C5 | H14 | 111.580 | |
C4 | C5 | H15 | 111.059 | C4 | C5 | H16 | 111.059 | |
C5 | C4 | H12 | 109.571 | C5 | C4 | H13 | 109.571 | |
O6 | C1 | H7 | 120.420 | H8 | C2 | H9 | 104.654 | |
H10 | C3 | H11 | 105.575 | H12 | C4 | H13 | 106.079 | |
H14 | C5 | H15 | 107.734 | H14 | C5 | H16 | 107.734 | |
H15 | C5 | H16 | 107.491 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.173 | |||
2 | C | -0.313 | |||
3 | C | -0.249 | |||
4 | C | -0.271 | |||
5 | C | -0.332 | |||
6 | O | -0.279 | |||
7 | H | 0.084 | |||
8 | H | 0.148 | |||
9 | H | 0.148 | |||
10 | H | 0.140 | |||
11 | H | 0.140 | |||
12 | H | 0.124 | |||
13 | H | 0.124 | |||
14 | H | 0.122 | |||
15 | H | 0.121 | |||
16 | H | 0.121 |
x | y | z | Total | |
---|---|---|---|---|
-2.558 | -0.123 | 0.000 | 2.561 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.103 | -0.414 | 0.000 |
y | -0.414 | 10.294 | 0.000 |
z | 0.000 | 0.000 | 7.151 |
<r2> | 249.259 |
---|---|
(<r2>)1/2 | 15.788 |