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 | -233.556967 |
Energy at 298.15K | -233.567971 |
Nuclear repulsion energy | 190.947140 |
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 | 3675 | 3655 | 7.67 | |||
2 | A | 3023 | 3006 | 47.15 | |||
3 | A | 3019 | 3002 | 22.57 | |||
4 | A | 3013 | 2997 | 55.75 | |||
5 | A | 3007 | 2991 | 23.64 | |||
6 | A | 2986 | 2970 | 31.27 | |||
7 | A | 2954 | 2937 | 27.12 | |||
8 | A | 2947 | 2930 | 31.52 | |||
9 | A | 2938 | 2922 | 14.04 | |||
10 | A | 2874 | 2859 | 51.84 | |||
11 | A | 1478 | 1470 | 7.52 | |||
12 | A | 1469 | 1461 | 2.69 | |||
13 | A | 1461 | 1452 | 0.73 | |||
14 | A | 1456 | 1448 | 2.40 | |||
15 | A | 1450 | 1442 | 0.55 | |||
16 | A | 1390 | 1383 | 18.04 | |||
17 | A | 1373 | 1365 | 17.58 | |||
18 | A | 1361 | 1353 | 1.39 | |||
19 | A | 1347 | 1340 | 1.92 | |||
20 | A | 1330 | 1323 | 6.33 | |||
21 | A | 1285 | 1278 | 1.83 | |||
22 | A | 1212 | 1205 | 12.11 | |||
23 | A | 1156 | 1150 | 1.66 | |||
24 | A | 1119 | 1113 | 4.39 | |||
25 | A | 1079 | 1073 | 5.28 | |||
26 | A | 1010 | 1005 | 102.29 | |||
27 | A | 939 | 934 | 0.88 | |||
28 | A | 912 | 907 | 6.56 | |||
29 | A | 900 | 895 | 0.93 | |||
30 | A | 873 | 868 | 5.69 | |||
31 | A | 783 | 779 | 4.74 | |||
32 | A | 469 | 466 | 5.03 | |||
33 | A | 404 | 402 | 1.87 | |||
34 | A | 343 | 341 | 5.78 | |||
35 | A | 291 | 289 | 81.67 | |||
36 | A | 253 | 251 | 0.77 | |||
37 | A | 233 | 231 | 24.16 | |||
38 | A | 211 | 210 | 0.14 | |||
39 | A | 113 | 112 | 3.10 |
A | B | C |
---|---|---|
0.24672 | 0.11424 | 0.08597 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.457 | 0.004 | -0.346 |
C2 | -0.789 | -0.700 | 0.245 |
C3 | 1.736 | -0.779 | 0.024 |
C4 | 0.544 | 1.479 | 0.107 |
O5 | -2.037 | -0.116 | -0.162 |
H6 | 0.339 | -0.011 | -1.445 |
H7 | 1.685 | -1.823 | -0.324 |
H8 | 2.629 | -0.317 | -0.427 |
H9 | 1.890 | -0.798 | 1.117 |
H10 | -0.350 | 2.048 | -0.196 |
H11 | 0.645 | 1.554 | 1.204 |
H12 | 1.416 | 1.982 | -0.341 |
H13 | -0.829 | -1.743 | -0.110 |
H14 | -0.705 | -0.734 | 1.353 |
H15 | -2.109 | 0.746 | 0.281 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5483 | 1.5451 | 1.5451 | 2.5036 | 1.1053 | 2.2018 | 2.1973 | 2.1995 | 2.2019 | 2.2000 | 2.1983 | 2.1813 | 2.1861 | 2.7434 | C2 | 1.5483 | 2.5367 | 2.5582 | 1.4368 | 2.1457 | 2.7765 | 3.5047 | 2.8194 | 2.8172 | 2.8383 | 3.5212 | 1.1026 | 1.1110 | 1.9582 | C3 | 1.5451 | 2.5367 | 2.5541 | 3.8361 | 2.1678 | 1.1022 | 1.1014 | 1.1036 | 3.5196 | 2.8329 | 2.8029 | 2.7436 | 2.7798 | 4.1449 | C4 | 1.5451 | 2.5582 | 2.5541 | 3.0466 | 2.1608 | 3.5197 | 2.8027 | 2.8310 | 1.1022 | 1.1044 | 1.1014 | 3.5085 | 2.8304 | 2.7583 | O5 | 2.5036 | 1.4368 | 3.8361 | 3.0466 | 2.7024 | 4.0984 | 4.6780 | 4.1865 | 2.7443 | 3.4423 | 4.0447 | 2.0271 | 2.1101 | 0.9722 | H6 | 1.1053 | 2.1457 | 2.1678 | 2.1608 | 2.7024 | 2.5200 | 2.5243 | 3.0963 | 2.5042 | 3.0918 | 2.5201 | 2.4782 | 3.0721 | 3.0893 | H7 | 2.2018 | 2.7765 | 1.1022 | 3.5197 | 4.0984 | 2.5200 | 1.7800 | 1.7803 | 4.3747 | 3.8500 | 3.8144 | 2.5242 | 3.1160 | 4.6221 | H8 | 2.1973 | 3.5047 | 1.1014 | 2.8027 | 4.6780 | 2.5243 | 1.7800 | 1.7780 | 3.8101 | 3.1780 | 2.6008 | 3.7532 | 3.8021 | 4.9072 | H9 | 2.1995 | 2.8194 | 1.1036 | 2.8310 | 4.1865 | 3.0963 | 1.7803 | 1.7780 | 3.8520 | 2.6629 | 3.1743 | 3.1292 | 2.6066 | 4.3680 | H10 | 2.2019 | 2.8172 | 3.5196 | 1.1022 | 2.7443 | 2.5042 | 4.3747 | 3.8101 | 3.8520 | 1.7869 | 1.7728 | 3.8213 | 3.2039 | 2.2397 | H11 | 2.2000 | 2.8383 | 2.8329 | 1.1044 | 3.4423 | 3.0918 | 3.8500 | 3.1780 | 2.6629 | 1.7869 | 1.7788 | 3.8428 | 2.6610 | 3.0148 | H12 | 2.1983 | 3.5212 | 2.8029 | 1.1014 | 4.0447 | 2.5201 | 3.8144 | 2.6008 | 3.1743 | 1.7728 | 1.7788 | 4.3547 | 3.8398 | 3.7867 | H13 | 2.1813 | 1.1026 | 2.7436 | 3.5085 | 2.0271 | 2.4782 | 2.5242 | 3.7532 | 3.1292 | 3.8213 | 3.8428 | 4.3547 | 1.7812 | 2.8262 | H14 | 2.1861 | 1.1110 | 2.7798 | 2.8304 | 2.1101 | 3.0721 | 3.1160 | 3.8021 | 2.6066 | 3.2039 | 2.6610 | 3.8398 | 1.7812 | 2.3052 | H15 | 2.7434 | 1.9582 | 4.1449 | 2.7583 | 0.9722 | 3.0893 | 4.6221 | 4.9072 | 4.3680 | 2.2397 | 3.0148 | 3.7867 | 2.8262 | 2.3052 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 113.951 | C1 | C2 | H13 | 109.597 | |
C1 | C2 | H14 | 109.484 | C1 | C3 | H7 | 111.453 | |
C1 | C3 | H8 | 111.146 | C1 | C3 | H9 | 111.182 | |
C1 | C4 | H10 | 111.466 | C1 | C4 | H11 | 111.182 | |
C1 | C4 | H12 | 111.223 | C2 | C1 | C3 | 110.174 | |
C2 | C1 | C4 | 111.581 | C2 | C1 | H6 | 106.723 | |
C2 | O5 | H15 | 107.178 | C3 | C1 | C4 | 111.483 | |
C3 | C1 | H6 | 108.617 | C4 | C1 | H6 | 108.080 | |
O5 | C2 | H13 | 105.168 | O5 | C2 | H14 | 111.185 | |
H7 | C3 | H8 | 107.765 | H7 | C3 | H9 | 107.631 | |
H8 | C3 | H9 | 107.476 | H10 | C4 | H11 | 108.155 | |
H10 | C4 | H12 | 107.125 | H11 | C4 | H12 | 107.496 | |
H13 | C2 | H14 | 107.159 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.084 | |||
2 | C | -0.059 | |||
3 | C | -0.352 | |||
4 | C | -0.358 | |||
5 | O | -0.376 | |||
6 | H | 0.061 | |||
7 | H | 0.098 | |||
8 | H | 0.098 | |||
9 | H | 0.098 | |||
10 | H | 0.091 | |||
11 | H | 0.095 | |||
12 | H | 0.101 | |||
13 | H | 0.089 | |||
14 | H | 0.066 | |||
15 | H | 0.263 |
x | y | z | Total | |
---|---|---|---|---|
1.017 | 0.706 | 0.725 | 1.435 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.026 | -0.191 | -0.028 |
y | -0.191 | 7.818 | 0.049 |
z | -0.028 | 0.049 | 6.697 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |