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 | -384.094104 |
Energy at 298.15K | -384.108109 |
HF Energy | -384.094104 |
Nuclear repulsion energy | 414.115219 |
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 | 3289 | 2981 | 25.47 | |||
2 | A | 3271 | 2965 | 29.58 | |||
3 | A | 3251 | 2947 | 54.63 | |||
4 | A | 3249 | 2945 | 34.57 | |||
5 | A | 3245 | 2941 | 1.17 | |||
6 | A | 3235 | 2932 | 63.86 | |||
7 | A | 3220 | 2919 | 26.51 | |||
8 | A | 3218 | 2917 | 11.76 | |||
9 | A | 3199 | 2900 | 45.19 | |||
10 | A | 3175 | 2878 | 29.30 | |||
11 | A | 3165 | 2868 | 10.45 | |||
12 | A | 3163 | 2867 | 43.10 | |||
13 | A | 1959 | 1776 | 314.52 | |||
14 | A | 1642 | 1489 | 31.94 | |||
15 | A | 1625 | 1473 | 13.59 | |||
16 | A | 1622 | 1470 | 1.75 | |||
17 | A | 1620 | 1468 | 6.32 | |||
18 | A | 1613 | 1462 | 6.96 | |||
19 | A | 1610 | 1460 | 7.80 | |||
20 | A | 1609 | 1459 | 0.04 | |||
21 | A | 1606 | 1455 | 0.13 | |||
22 | A | 1598 | 1449 | 0.08 | |||
23 | A | 1560 | 1414 | 10.81 | |||
24 | A | 1532 | 1389 | 3.85 | |||
25 | A | 1524 | 1382 | 3.92 | |||
26 | A | 1449 | 1313 | 190.20 | |||
27 | A | 1362 | 1235 | 1.75 | |||
28 | A | 1343 | 1217 | 166.75 | |||
29 | A | 1341 | 1216 | 1.15 | |||
30 | A | 1306 | 1184 | 205.96 | |||
31 | A | 1290 | 1170 | 3.01 | |||
32 | A | 1155 | 1047 | 16.70 | |||
33 | A | 1143 | 1036 | 0.38 | |||
34 | A | 1101 | 998 | 11.31 | |||
35 | A | 1049 | 951 | 0.00 | |||
36 | A | 1018 | 923 | 1.82 | |||
37 | A | 1014 | 919 | 1.62 | |||
38 | A | 949 | 860 | 11.38 | |||
39 | A | 863 | 782 | 9.82 | |||
40 | A | 856 | 776 | 2.14 | |||
41 | A | 631 | 572 | 5.70 | |||
42 | A | 532 | 482 | 3.36 | |||
43 | A | 406 | 368 | 1.42 | |||
44 | A | 392 | 355 | 13.04 | |||
45 | A | 365 | 330 | 0.19 | |||
46 | A | 343 | 311 | 6.53 | |||
47 | A | 314 | 284 | 2.37 | |||
48 | A | 280 | 254 | 0.01 | |||
49 | A | 278 | 252 | 2.33 | |||
50 | A | 219 | 199 | 0.70 | |||
51 | A | 214 | 194 | 2.44 | |||
52 | A | 177 | 160 | 0.02 | |||
53 | A | 130 | 117 | 2.32 | |||
54 | A | 40 | 36 | 1.33 |
A | B | C |
---|---|---|
0.10676 | 0.05050 | 0.04465 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.901 | 1.127 | -0.001 |
C2 | -0.971 | -0.090 | -0.000 |
C3 | 0.476 | 0.388 | -0.000 |
C4 | -1.215 | -0.938 | -1.259 |
C5 | -1.215 | -0.935 | 1.261 |
O6 | 1.359 | -0.604 | -0.000 |
O7 | 0.825 | 1.517 | -0.000 |
C8 | 2.734 | -0.249 | 0.000 |
H9 | -1.740 | 1.744 | -0.874 |
H10 | -1.740 | 1.746 | 0.870 |
H11 | -2.933 | 0.798 | -0.001 |
H12 | -0.586 | -1.816 | -1.277 |
H13 | -1.028 | -0.367 | -2.161 |
H14 | -2.249 | -1.260 | -1.282 |
H15 | -0.586 | -1.813 | 1.281 |
H16 | -1.028 | -0.363 | 2.162 |
H17 | -2.249 | -1.258 | 1.284 |
H18 | 3.279 | -1.179 | 0.002 |
H19 | 2.971 | 0.329 | 0.878 |
H20 | 2.972 | 0.326 | -0.880 |
C1 | C2 | C3 | C4 | C5 | O6 | O7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5308 | 2.4890 | 2.5131 | 2.5131 | 3.6905 | 2.7540 | 4.8349 | 1.0811 | 1.0811 | 1.0835 | 3.4661 | 2.7677 | 2.7310 | 3.4661 | 2.7676 | 2.7311 | 5.6699 | 5.0142 | 5.0155 | C2 | 1.5308 | 1.5238 | 1.5378 | 1.5379 | 2.3860 | 2.4101 | 3.7088 | 2.1721 | 2.1721 | 2.1536 | 2.1814 | 2.1798 | 2.1553 | 2.1814 | 2.1798 | 2.1553 | 4.3879 | 4.0603 | 4.0614 | C3 | 2.4890 | 1.5238 | 2.4903 | 2.4901 | 1.3277 | 1.1822 | 2.3464 | 2.7415 | 2.7413 | 3.4338 | 2.7589 | 2.7387 | 3.4323 | 2.7585 | 2.7384 | 3.4322 | 3.2113 | 2.6457 | 2.6471 | C4 | 2.5131 | 1.5378 | 2.4903 | 2.5202 | 2.8845 | 3.4316 | 4.2020 | 2.7603 | 3.4662 | 2.7478 | 1.0800 | 1.0839 | 1.0828 | 2.7591 | 3.4742 | 2.7639 | 4.6741 | 4.8678 | 4.3901 | C5 | 2.5131 | 1.5379 | 2.4901 | 2.5202 | 2.8852 | 3.4305 | 4.2020 | 3.4662 | 2.7603 | 2.7478 | 2.7591 | 3.4742 | 2.7640 | 1.0800 | 1.0839 | 1.0828 | 4.6737 | 4.3893 | 4.8688 | O6 | 3.6905 | 2.3860 | 1.3277 | 2.8845 | 2.8852 | 2.1871 | 1.4206 | 3.9852 | 3.9856 | 4.5152 | 2.6227 | 3.2281 | 3.8839 | 2.6233 | 3.2293 | 3.8844 | 2.0048 | 2.0596 | 2.0595 | O7 | 2.7540 | 2.4101 | 1.1822 | 3.4316 | 3.4305 | 2.1871 | 2.6007 | 2.7200 | 2.7190 | 3.8268 | 3.8377 | 3.4138 | 4.3365 | 3.8366 | 3.4120 | 4.3357 | 3.6453 | 2.6050 | 2.6075 | C8 | 4.8349 | 3.7088 | 2.3464 | 4.2020 | 4.2020 | 1.4206 | 2.6007 | 4.9759 | 4.9760 | 5.7635 | 3.8866 | 4.3401 | 5.2434 | 3.8865 | 4.3403 | 5.2434 | 1.0774 | 1.0779 | 1.0780 | H9 | 1.0811 | 2.1721 | 2.7415 | 2.7603 | 3.4662 | 3.9852 | 2.7200 | 4.9759 | 1.7441 | 1.7550 | 3.7640 | 2.5737 | 3.0744 | 4.3161 | 3.7634 | 3.7320 | 5.8743 | 5.2219 | 4.9210 | H10 | 1.0811 | 2.1721 | 2.7413 | 3.4662 | 2.7603 | 3.9856 | 2.7190 | 4.9760 | 1.7441 | 1.7550 | 4.3161 | 3.7635 | 3.7319 | 3.7640 | 2.5736 | 3.0745 | 5.8741 | 4.9196 | 5.2233 | H11 | 1.0835 | 2.1536 | 3.4338 | 2.7478 | 2.7478 | 4.5152 | 3.8268 | 5.7635 | 1.7550 | 1.7550 | 3.7379 | 3.1076 | 2.5193 | 3.7379 | 3.1075 | 2.5195 | 6.5196 | 5.9876 | 5.9888 | H12 | 3.4661 | 2.1814 | 2.7589 | 1.0800 | 2.7591 | 2.6227 | 3.8377 | 3.8866 | 3.7640 | 4.3161 | 3.7379 | 1.7535 | 1.7531 | 2.5579 | 3.7594 | 3.1043 | 4.1207 | 4.6791 | 4.1715 | H13 | 2.7677 | 2.1798 | 2.7387 | 1.0839 | 3.4742 | 3.2281 | 3.4138 | 4.3401 | 2.5737 | 3.7635 | 3.1076 | 1.7535 | 1.7498 | 3.7594 | 4.3233 | 3.7624 | 4.8875 | 5.0707 | 4.2567 | H14 | 2.7310 | 2.1553 | 3.4323 | 1.0828 | 2.7640 | 3.8839 | 4.3365 | 5.2434 | 3.0744 | 3.7319 | 2.5193 | 1.7531 | 1.7498 | 3.1045 | 3.7624 | 2.5660 | 5.6756 | 5.8680 | 5.4710 | H15 | 3.4661 | 2.1814 | 2.7585 | 2.7591 | 1.0800 | 2.6233 | 3.8366 | 3.8865 | 4.3161 | 3.7640 | 3.7379 | 2.5579 | 3.7594 | 3.1045 | 1.7535 | 1.7531 | 4.1201 | 4.1709 | 4.6796 | H16 | 2.7676 | 2.1798 | 2.7384 | 3.4742 | 1.0839 | 3.2293 | 3.4120 | 4.3403 | 3.7634 | 2.5736 | 3.1075 | 3.7594 | 4.3233 | 3.7624 | 1.7535 | 1.7498 | 4.8870 | 4.2560 | 5.0718 | H17 | 2.7311 | 2.1553 | 3.4322 | 2.7639 | 1.0828 | 3.8844 | 4.3357 | 5.2434 | 3.7320 | 3.0745 | 2.5195 | 3.1043 | 3.7624 | 2.5660 | 1.7531 | 1.7498 | 5.6752 | 5.4702 | 5.8689 | H18 | 5.6699 | 4.3879 | 3.2113 | 4.6741 | 4.6737 | 2.0048 | 3.6453 | 1.0774 | 5.8743 | 5.8741 | 6.5196 | 4.1207 | 4.8875 | 5.6756 | 4.1201 | 4.8870 | 5.6752 | 1.7710 | 1.7710 | H19 | 5.0142 | 4.0603 | 2.6457 | 4.8678 | 4.3893 | 2.0596 | 2.6050 | 1.0779 | 5.2219 | 4.9196 | 5.9876 | 4.6791 | 5.0707 | 5.8680 | 4.1709 | 4.2560 | 5.4702 | 1.7710 | 1.7583 | H20 | 5.0155 | 4.0614 | 2.6471 | 4.3901 | 4.8688 | 2.0595 | 2.6075 | 1.0780 | 4.9210 | 5.2233 | 5.9888 | 4.1715 | 4.2567 | 5.4710 | 4.6796 | 5.0718 | 5.8689 | 1.7710 | 1.7583 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 109.141 | C1 | C2 | C4 | 109.963 | |
C1 | C2 | C5 | 109.962 | C2 | C1 | H9 | 111.372 | |
C2 | C1 | H10 | 111.373 | C2 | C1 | H11 | 109.744 | |
C2 | C3 | O6 | 113.422 | C2 | C3 | O7 | 125.443 | |
C2 | C4 | H12 | 111.683 | C2 | C4 | H13 | 111.315 | |
C2 | C4 | H14 | 109.428 | C2 | C5 | H15 | 111.681 | |
C2 | C5 | H16 | 111.314 | C2 | C5 | H17 | 109.429 | |
C3 | C2 | C4 | 108.858 | C3 | C2 | C5 | 108.841 | |
C3 | O6 | C8 | 117.209 | C4 | C2 | C5 | 110.046 | |
O6 | C3 | O7 | 121.135 | O6 | C8 | H18 | 105.935 | |
O6 | C8 | H19 | 110.287 | O6 | C8 | H20 | 110.281 | |
H9 | C1 | H10 | 107.540 | H9 | C1 | H11 | 108.350 | |
H10 | C1 | H11 | 108.352 | H12 | C4 | H13 | 108.260 | |
H12 | C4 | H14 | 108.305 | H13 | C4 | H14 | 107.722 | |
H15 | C5 | H16 | 108.261 | H15 | C5 | H17 | 108.304 | |
H16 | C5 | H17 | 107.723 | H18 | C8 | H19 | 110.511 | |
H18 | C8 | H20 | 110.505 | H19 | C8 | H20 | 109.287 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.220 | |||
2 | C | 0.348 | |||
3 | C | 0.411 | |||
4 | C | -0.289 | |||
5 | C | -0.289 | |||
6 | O | -0.385 | |||
7 | O | -0.460 | |||
8 | C | -0.001 | |||
9 | H | 0.072 | |||
10 | H | 0.072 | |||
11 | H | 0.062 | |||
12 | H | 0.084 | |||
13 | H | 0.073 | |||
14 | H | 0.064 | |||
15 | H | 0.084 | |||
16 | H | 0.073 | |||
17 | H | 0.064 | |||
18 | H | 0.083 | |||
19 | H | 0.078 | |||
20 | H | 0.078 |
x | y | z | Total | |
---|---|---|---|---|
0.021 | -2.030 | 0.000 | 2.030 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.802 | -0.118 | 0.000 |
y | -0.118 | 10.735 | 0.000 |
z | 0.000 | 0.000 | 9.843 |
<r2> | 294.662 |
---|---|
(<r2>)1/2 | 17.166 |