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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -345.508882 |
Energy at 298.15K | -345.517133 |
HF Energy | -345.508882 |
Nuclear repulsion energy | 295.243964 |
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 | 3085 | 3051 | 5.57 | |||
2 | A | 3024 | 2990 | 2.89 | |||
3 | A | 3005 | 2971 | 1.83 | |||
4 | A | 2965 | 2931 | 0.26 | |||
5 | A | 1730 | 1711 | 17.54 | |||
6 | A | 1422 | 1406 | 6.98 | |||
7 | A | 1416 | 1400 | 16.10 | |||
8 | A | 1403 | 1388 | 5.93 | |||
9 | A | 1329 | 1314 | 5.58 | |||
10 | A | 1228 | 1214 | 20.16 | |||
11 | A | 1098 | 1086 | 1.34 | |||
12 | A | 1032 | 1021 | 0.54 | |||
13 | A | 904 | 894 | 1.37 | |||
14 | A | 765 | 756 | 0.22 | |||
15 | A | 606 | 599 | 1.96 | |||
16 | A | 472 | 466 | 4.31 | |||
17 | A | 314 | 311 | 0.88 | |||
18 | A | 160 | 158 | 0.01 | |||
19 | A | 137 | 136 | 0.83 | |||
20 | A | 64 | 63 | 7.82 | |||
21 | B | 3085 | 3050 | 6.92 | |||
22 | B | 3075 | 3040 | 4.29 | |||
23 | B | 3023 | 2990 | 0.01 | |||
24 | B | 2964 | 2931 | 2.20 | |||
25 | B | 1698 | 1679 | 372.64 | |||
26 | B | 1416 | 1400 | 0.66 | |||
27 | B | 1410 | 1394 | 28.70 | |||
28 | B | 1327 | 1312 | 94.12 | |||
29 | B | 1184 | 1171 | 91.00 | |||
30 | B | 1142 | 1130 | 228.31 | |||
31 | B | 1018 | 1007 | 12.41 | |||
32 | B | 955 | 945 | 3.41 | |||
33 | B | 858 | 848 | 38.99 | |||
34 | B | 784 | 775 | 21.48 | |||
35 | B | 531 | 525 | 25.70 | |||
36 | B | 483 | 477 | 0.95 | |||
37 | B | 398 | 393 | 2.25 | |||
38 | B | 159 | 158 | 0.16 | |||
39 | B | 46 | 45 | 10.83 |
A | B | C |
---|---|---|
0.13660 | 0.06491 | 0.05104 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.008 |
C2 | 0.000 | 1.241 | 0.102 |
C3 | 0.000 | -1.241 | 0.102 |
C4 | -1.357 | 1.751 | -0.311 |
C5 | 1.357 | -1.751 | -0.311 |
O6 | 1.048 | 1.738 | -0.276 |
O7 | -1.048 | -1.738 | -0.276 |
H8 | -0.905 | -0.031 | 1.626 |
H9 | 0.905 | 0.031 | 1.626 |
H10 | -1.260 | 2.527 | -1.076 |
H11 | -1.974 | 0.915 | -0.676 |
H12 | -1.878 | 2.160 | 0.568 |
H13 | 1.260 | -2.527 | -1.076 |
H14 | 1.974 | -0.915 | -0.676 |
H15 | 1.878 | -2.160 | 0.568 |
C1 | C2 | C3 | C4 | C5 | O6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5360 | 1.5360 | 2.5778 | 2.5778 | 2.4016 | 2.4016 | 1.0965 | 1.0965 | 3.5095 | 2.7516 | 2.8962 | 3.5095 | 2.7516 | 2.8962 | C2 | 1.5360 | 2.4819 | 1.5075 | 3.3109 | 1.2199 | 3.1807 | 2.1812 | 2.1458 | 2.1520 | 2.1472 | 2.1424 | 4.1443 | 3.0256 | 3.9133 | C3 | 1.5360 | 2.4819 | 3.3109 | 1.5075 | 3.1807 | 1.2199 | 2.1458 | 2.1812 | 4.1443 | 3.0256 | 3.9133 | 2.1520 | 2.1472 | 2.1424 | C4 | 2.5778 | 1.5075 | 3.3109 | 4.4301 | 2.4050 | 3.5028 | 2.6701 | 3.4389 | 1.0947 | 1.1008 | 1.1012 | 5.0729 | 4.2826 | 5.1514 | C5 | 2.5778 | 3.3109 | 1.5075 | 4.4301 | 3.5028 | 2.4050 | 3.4389 | 2.6701 | 5.0729 | 4.2826 | 5.1514 | 1.0947 | 1.1008 | 1.1012 | O6 | 2.4016 | 1.2199 | 3.1807 | 2.4050 | 3.5028 | 4.0590 | 3.2498 | 2.5602 | 2.5664 | 3.1574 | 3.0743 | 4.3451 | 2.8392 | 4.0748 | O7 | 2.4016 | 3.1807 | 1.2199 | 3.5028 | 2.4050 | 4.0590 | 2.5602 | 3.2498 | 4.3451 | 2.8392 | 4.0748 | 2.5664 | 3.1574 | 3.0743 | H8 | 1.0965 | 2.1812 | 2.1458 | 2.6701 | 3.4389 | 3.2498 | 2.5602 | 1.8109 | 3.7379 | 2.7091 | 2.6206 | 4.2685 | 3.7912 | 3.6604 | H9 | 1.0965 | 2.1458 | 2.1812 | 3.4389 | 2.6701 | 2.5602 | 3.2498 | 1.8109 | 4.2685 | 3.7912 | 3.6604 | 3.7379 | 2.7091 | 2.6206 | H10 | 3.5095 | 2.1520 | 4.1443 | 1.0947 | 5.0729 | 2.5664 | 4.3451 | 3.7379 | 4.2685 | 1.8079 | 1.7949 | 5.6477 | 4.7405 | 5.8759 | H11 | 2.7516 | 2.1472 | 3.0256 | 1.1008 | 4.2826 | 3.1574 | 2.8392 | 2.7091 | 3.7912 | 1.8079 | 1.7631 | 4.7405 | 4.3526 | 5.0845 | H12 | 2.8962 | 2.1424 | 3.9133 | 1.1012 | 5.1514 | 3.0743 | 4.0748 | 2.6206 | 3.6604 | 1.7949 | 1.7631 | 5.8759 | 5.0845 | 5.7253 | H13 | 3.5095 | 4.1443 | 2.1520 | 5.0729 | 1.0947 | 4.3451 | 2.5664 | 4.2685 | 3.7379 | 5.6477 | 4.7405 | 5.8759 | 1.8079 | 1.7949 | H14 | 2.7516 | 3.0256 | 2.1472 | 4.2826 | 1.1008 | 2.8392 | 3.1574 | 3.7912 | 2.7091 | 4.7405 | 4.3526 | 5.0845 | 1.8079 | 1.7631 | H15 | 2.8962 | 3.9133 | 2.1424 | 5.1514 | 1.1012 | 4.0748 | 3.0743 | 3.6604 | 2.6206 | 5.8759 | 5.0845 | 5.7253 | 1.7949 | 1.7631 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 115.765 | C1 | C2 | O6 | 120.821 | |
C1 | C3 | C5 | 115.765 | C1 | C3 | O7 | 120.821 | |
C2 | C1 | C3 | 107.779 | C2 | C1 | H8 | 110.801 | |
C2 | C1 | H9 | 108.035 | C2 | C4 | H10 | 110.578 | |
C2 | C4 | H11 | 109.832 | C2 | C4 | H12 | 109.437 | |
C3 | C1 | H8 | 108.035 | C3 | C1 | H9 | 110.801 | |
C3 | C5 | H13 | 110.578 | C3 | C5 | H14 | 109.832 | |
C3 | C5 | H15 | 109.437 | C4 | C2 | O6 | 123.377 | |
C5 | C3 | O7 | 123.377 | H8 | C1 | H9 | 111.341 | |
H10 | C4 | H11 | 110.858 | H10 | C4 | H12 | 109.648 | |
H11 | C4 | H12 | 106.392 | H13 | C5 | H14 | 110.858 | |
H13 | C5 | H15 | 109.648 | H14 | C5 | H15 | 106.392 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.055 | |||
2 | C | 0.602 | |||
3 | C | 0.602 | |||
4 | C | -0.621 | |||
5 | C | -0.621 | |||
6 | O | -0.740 | |||
7 | O | -0.740 | |||
8 | H | 0.147 | |||
9 | H | 0.147 | |||
10 | H | 0.200 | |||
11 | H | 0.226 | |||
12 | H | 0.214 | |||
13 | H | 0.200 | |||
14 | H | 0.226 | |||
15 | H | 0.214 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.480 | 1.480 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.533 | -0.464 | 0.000 |
y | -0.464 | 12.294 | 0.000 |
z | 0.000 | 0.000 | 8.806 |
<r2> | 231.874 |
---|---|
(<r2>)1/2 | 15.227 |