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 | -271.472840 |
Energy at 298.15K | -271.483437 |
Nuclear repulsion energy | 229.726246 |
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' | 3037 | 3005 | 42.02 | |||
2 | A' | 2973 | 2942 | 43.46 | |||
3 | A' | 2964 | 2933 | 24.01 | |||
4 | A' | 2945 | 2914 | 29.36 | |||
5 | A' | 2930 | 2899 | 22.60 | |||
6 | A' | 2759 | 2731 | 207.64 | |||
7 | A' | 1763 | 1744 | 146.20 | |||
8 | A' | 1476 | 1461 | 10.33 | |||
9 | A' | 1460 | 1445 | 1.89 | |||
10 | A' | 1449 | 1434 | 0.89 | |||
11 | A' | 1410 | 1396 | 18.75 | |||
12 | A' | 1376 | 1362 | 9.95 | |||
13 | A' | 1375 | 1360 | 3.99 | |||
14 | A' | 1361 | 1347 | 5.74 | |||
15 | A' | 1325 | 1311 | 17.16 | |||
16 | A' | 1242 | 1229 | 7.94 | |||
17 | A' | 1109 | 1097 | 11.51 | |||
18 | A' | 1056 | 1045 | 0.35 | |||
19 | A' | 1022 | 1012 | 1.38 | |||
20 | A' | 901 | 892 | 0.54 | |||
21 | A' | 870 | 861 | 16.90 | |||
22 | A' | 678 | 671 | 10.40 | |||
23 | A' | 386 | 382 | 1.98 | |||
24 | A' | 282 | 279 | 3.79 | |||
25 | A' | 132 | 130 | 4.83 | |||
26 | A" | 3032 | 3000 | 69.47 | |||
27 | A" | 3010 | 2979 | 25.65 | |||
28 | A" | 2970 | 2940 | 7.14 | |||
29 | A" | 2951 | 2920 | 10.15 | |||
30 | A" | 1467 | 1452 | 9.93 | |||
31 | A" | 1303 | 1289 | 0.24 | |||
32 | A" | 1280 | 1267 | 0.08 | |||
33 | A" | 1201 | 1189 | 0.01 | |||
34 | A" | 1119 | 1107 | 0.26 | |||
35 | A" | 951 | 941 | 0.81 | |||
36 | A" | 830 | 822 | 0.17 | |||
37 | A" | 723 | 715 | 2.59 | |||
38 | A" | 642 | 635 | 4.44 | |||
39 | A" | 229 | 226 | 0.00 | |||
40 | A" | 187 | 185 | 0.68 | |||
41 | A" | 109 | 108 | 0.89 | |||
42 | A" | 60 | 59 | 1.52 |
A | B | C |
---|---|---|
0.34464 | 0.04823 | 0.04367 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.822 | -2.072 | 0.000 |
C2 | -0.360 | -1.130 | 0.000 |
C3 | 0.000 | 0.354 | 0.000 |
C4 | -1.227 | 1.273 | 0.000 |
C5 | -0.859 | 2.759 | 0.000 |
O6 | 1.987 | -1.730 | 0.000 |
H7 | 0.550 | -3.164 | 0.000 |
H8 | -0.989 | -1.397 | 0.873 |
H9 | -0.989 | -1.397 | -0.873 |
H10 | 0.634 | 0.572 | -0.877 |
H11 | 0.634 | 0.572 | 0.877 |
H12 | -1.855 | 1.047 | 0.882 |
H13 | -1.855 | 1.047 | -0.882 |
H14 | -1.755 | 3.399 | 0.000 |
H15 | -0.262 | 3.024 | -0.888 |
H16 | -0.262 | 3.024 | 0.888 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5115 | 2.5611 | 3.9221 | 5.1147 | 1.2144 | 1.1260 | 2.1208 | 2.1208 | 2.7912 | 2.7912 | 4.2035 | 4.2035 | 6.0473 | 5.2844 | 5.2844 | C2 | 1.5115 | 1.5269 | 2.5541 | 3.9205 | 2.4228 | 2.2293 | 1.1091 | 1.1091 | 2.1569 | 2.1569 | 2.7839 | 2.7839 | 4.7388 | 4.2484 | 4.2484 | C3 | 2.5611 | 1.5269 | 1.5327 | 2.5538 | 2.8793 | 3.5613 | 2.1929 | 2.1929 | 1.1039 | 1.1039 | 2.1676 | 2.1676 | 3.5147 | 2.8256 | 2.8256 | C4 | 3.9221 | 2.5541 | 1.5327 | 1.5307 | 4.3982 | 4.7801 | 2.8195 | 2.8195 | 2.1734 | 2.1734 | 1.1058 | 1.1058 | 2.1909 | 2.1872 | 2.1872 | C5 | 5.1147 | 3.9205 | 2.5538 | 1.5307 | 5.3150 | 6.0888 | 4.2490 | 4.2490 | 2.7900 | 2.7900 | 2.1675 | 2.1675 | 1.1012 | 1.1023 | 1.1023 | O6 | 1.2144 | 2.4228 | 2.8793 | 4.3982 | 5.3150 | 2.0304 | 3.1197 | 3.1197 | 2.8099 | 2.8099 | 4.8217 | 4.8217 | 6.3490 | 5.3330 | 5.3330 | H7 | 1.1260 | 2.2293 | 3.5613 | 4.7801 | 6.0888 | 2.0304 | 2.5013 | 2.5013 | 3.8385 | 3.8385 | 4.9296 | 4.9296 | 6.9568 | 6.3041 | 6.3041 | H8 | 2.1208 | 1.1091 | 2.1929 | 2.8195 | 4.2490 | 3.1197 | 2.5013 | 1.7467 | 3.0945 | 2.5519 | 2.5933 | 3.1312 | 4.9351 | 4.8142 | 4.4805 | H9 | 2.1208 | 1.1091 | 2.1929 | 2.8195 | 4.2490 | 3.1197 | 2.5013 | 1.7467 | 2.5519 | 3.0945 | 3.1312 | 2.5933 | 4.9351 | 4.4805 | 4.8142 | H10 | 2.7912 | 2.1569 | 1.1039 | 2.1734 | 2.7900 | 2.8099 | 3.8385 | 3.0945 | 2.5519 | 1.7541 | 3.0844 | 2.5340 | 3.8043 | 2.6108 | 3.1513 | H11 | 2.7912 | 2.1569 | 1.1039 | 2.1734 | 2.7900 | 2.8099 | 3.8385 | 2.5519 | 3.0945 | 1.7541 | 2.5340 | 3.0844 | 3.8043 | 3.1513 | 2.6108 | H12 | 4.2035 | 2.7839 | 2.1676 | 1.1058 | 2.1675 | 4.8217 | 4.9296 | 2.5933 | 3.1312 | 3.0844 | 2.5340 | 1.7631 | 2.5136 | 3.0942 | 2.5385 | H13 | 4.2035 | 2.7839 | 2.1676 | 1.1058 | 2.1675 | 4.8217 | 4.9296 | 3.1312 | 2.5933 | 2.5340 | 3.0844 | 1.7631 | 2.5136 | 2.5385 | 3.0942 | H14 | 6.0473 | 4.7388 | 3.5147 | 2.1909 | 1.1012 | 6.3490 | 6.9568 | 4.9351 | 4.9351 | 3.8043 | 3.8043 | 2.5136 | 2.5136 | 1.7773 | 1.7773 | H15 | 5.2844 | 4.2484 | 2.8256 | 2.1872 | 1.1023 | 5.3330 | 6.3041 | 4.8142 | 4.4805 | 2.6108 | 3.1513 | 3.0942 | 2.5385 | 1.7773 | 1.7756 | H16 | 5.2844 | 4.2484 | 2.8256 | 2.1872 | 1.1023 | 5.3330 | 6.3041 | 4.4805 | 4.8142 | 3.1513 | 2.6108 | 2.5385 | 3.0942 | 1.7773 | 1.7756 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 114.901 | C1 | C2 | H8 | 107.052 | |
C1 | C2 | H9 | 107.052 | C2 | C1 | O6 | 125.096 | |
C2 | C1 | H7 | 114.602 | C2 | C3 | C4 | 113.188 | |
C2 | C3 | H10 | 109.086 | C2 | C3 | H11 | 109.086 | |
C3 | C2 | H8 | 111.611 | C3 | C2 | H9 | 111.611 | |
C3 | C4 | C5 | 112.948 | C3 | C4 | H12 | 109.410 | |
C3 | C4 | H13 | 109.410 | C4 | C3 | H10 | 109.973 | |
C4 | C3 | H11 | 109.973 | C4 | C5 | H14 | 111.660 | |
C4 | C5 | H15 | 111.301 | C4 | C5 | H16 | 111.301 | |
C5 | C4 | H12 | 109.544 | C5 | C4 | H13 | 109.544 | |
O6 | C1 | H7 | 120.302 | H8 | C2 | H9 | 103.893 | |
H10 | C3 | H11 | 105.222 | H12 | C4 | H13 | 105.730 | |
H14 | C5 | H15 | 107.530 | H14 | C5 | H16 | 107.530 | |
H15 | C5 | H16 | 107.299 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.102 | |||
2 | C | -0.506 | |||
3 | C | -0.417 | |||
4 | C | -0.419 | |||
5 | C | -0.636 | |||
6 | O | -0.248 | |||
7 | H | 0.151 | |||
8 | H | 0.233 | |||
9 | H | 0.233 | |||
10 | H | 0.222 | |||
11 | H | 0.222 | |||
12 | H | 0.207 | |||
13 | H | 0.207 | |||
14 | H | 0.217 | |||
15 | H | 0.215 | |||
16 | H | 0.215 |
x | y | z | Total | |
---|---|---|---|---|
-2.477 | -0.023 | 0.000 | 2.477 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.434 | -0.480 | 0.000 |
y | -0.480 | 10.725 | 0.000 |
z | 0.000 | 0.000 | 7.290 |
<r2> | 254.389 |
---|---|
(<r2>)1/2 | 15.950 |