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 | -308.817433 |
Energy at 298.15K | -308.828913 |
HF Energy | -308.817433 |
Nuclear repulsion energy | 254.710866 |
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 | 3779 | 3730 | 20.41 | |||
2 | A | 3763 | 3714 | 13.11 | |||
3 | A | 3051 | 3011 | 39.37 | |||
4 | A | 3033 | 2993 | 40.37 | |||
5 | A | 3027 | 2987 | 27.11 | |||
6 | A | 2983 | 2944 | 32.85 | |||
7 | A | 2980 | 2941 | 14.33 | |||
8 | A | 2966 | 2928 | 24.49 | |||
9 | A | 2910 | 2872 | 83.21 | |||
10 | A | 2892 | 2855 | 34.47 | |||
11 | A | 1494 | 1475 | 2.63 | |||
12 | A | 1469 | 1450 | 4.29 | |||
13 | A | 1465 | 1446 | 5.45 | |||
14 | A | 1451 | 1432 | 2.06 | |||
15 | A | 1416 | 1397 | 8.75 | |||
16 | A | 1391 | 1373 | 16.06 | |||
17 | A | 1376 | 1358 | 10.89 | |||
18 | A | 1344 | 1326 | 5.95 | |||
19 | A | 1299 | 1282 | 19.46 | |||
20 | A | 1296 | 1279 | 2.18 | |||
21 | A | 1264 | 1248 | 28.27 | |||
22 | A | 1223 | 1207 | 44.68 | |||
23 | A | 1190 | 1175 | 3.53 | |||
24 | A | 1123 | 1109 | 5.18 | |||
25 | A | 1094 | 1079 | 56.98 | |||
26 | A | 1056 | 1042 | 2.35 | |||
27 | A | 1014 | 1001 | 96.50 | |||
28 | A | 988 | 975 | 23.60 | |||
29 | A | 962 | 950 | 13.68 | |||
30 | A | 918 | 907 | 12.34 | |||
31 | A | 831 | 820 | 21.89 | |||
32 | A | 782 | 772 | 8.09 | |||
33 | A | 493 | 487 | 17.17 | |||
34 | A | 472 | 466 | 6.12 | |||
35 | A | 389 | 384 | 4.92 | |||
36 | A | 333 | 328 | 4.54 | |||
37 | A | 273 | 270 | 107.11 | |||
38 | A | 239 | 236 | 75.80 | |||
39 | A | 236 | 233 | 17.14 | |||
40 | A | 178 | 175 | 3.22 | |||
41 | A | 109 | 108 | 6.40 | |||
42 | A | 84 | 83 | 6.91 |
A | B | C |
---|---|---|
0.24901 | 0.05828 | 0.05032 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.190 | 1.336 | -0.264 |
H2 | 2.056 | 1.675 | -0.009 |
O3 | -2.690 | -0.347 | -0.166 |
H4 | -3.439 | 0.240 | -0.015 |
C5 | 2.197 | -0.887 | -0.035 |
H6 | 2.253 | -1.022 | -1.120 |
H7 | 3.148 | -0.465 | 0.311 |
H8 | 2.079 | -1.869 | 0.434 |
C9 | 1.030 | 0.031 | 0.327 |
H10 | 0.987 | 0.140 | 1.425 |
C11 | -0.306 | -0.521 | -0.161 |
H12 | -0.439 | -1.530 | 0.247 |
H13 | -0.281 | -0.611 | -1.254 |
C14 | -1.496 | 0.333 | 0.251 |
H15 | -1.494 | 0.471 | 1.345 |
H16 | -1.427 | 1.324 | -0.216 |
O1 | H2 | O3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9644 | 4.2302 | 4.7630 | 2.4502 | 2.7240 | 2.7215 | 3.3981 | 1.4412 | 2.0788 | 2.3867 | 3.3359 | 2.6336 | 2.9127 | 3.2462 | 2.6179 | H2 | 0.9644 | 5.1610 | 5.6788 | 2.5655 | 2.9232 | 2.4237 | 3.5718 | 1.9668 | 2.3565 | 3.2287 | 4.0699 | 3.4986 | 3.8057 | 3.9853 | 3.5071 | O3 | 4.2302 | 5.1610 | 0.9634 | 4.9181 | 5.0796 | 5.8588 | 5.0413 | 3.7715 | 4.0356 | 2.3905 | 2.5760 | 2.6563 | 1.4358 | 2.0930 | 2.0949 | H4 | 4.7630 | 5.6788 | 0.9634 | 5.7470 | 5.9340 | 6.6326 | 5.9238 | 4.4868 | 4.6550 | 3.2274 | 3.4928 | 3.4970 | 1.9630 | 2.3842 | 2.2934 | C5 | 2.4502 | 2.5655 | 4.9181 | 5.7470 | 1.0948 | 1.0967 | 1.0954 | 1.5275 | 2.1560 | 2.5322 | 2.7281 | 2.7752 | 3.8995 | 4.1676 | 4.2491 | H6 | 2.7240 | 2.9232 | 5.0796 | 5.9340 | 1.0948 | 1.7770 | 1.7791 | 2.1672 | 3.0706 | 2.7782 | 3.0624 | 2.5711 | 4.2157 | 4.7271 | 4.4574 | H7 | 2.7215 | 2.4237 | 5.8588 | 6.6326 | 1.0967 | 1.7770 | 1.7696 | 2.1754 | 2.5057 | 3.4866 | 3.7429 | 3.7724 | 4.7128 | 4.8473 | 4.9412 | H8 | 3.3981 | 3.5718 | 5.0413 | 5.9238 | 1.0954 | 1.7791 | 1.7696 | 2.1726 | 2.4917 | 2.8029 | 2.5474 | 3.1624 | 4.2026 | 4.3667 | 4.7866 | C9 | 1.4412 | 1.9668 | 3.7715 | 4.4868 | 1.5275 | 2.1672 | 2.1754 | 2.1726 | 1.1042 | 1.5257 | 2.1452 | 2.1519 | 2.5453 | 2.7571 | 2.8297 | H10 | 2.0788 | 2.3565 | 4.0356 | 4.6550 | 2.1560 | 3.0706 | 2.5057 | 2.4917 | 1.1042 | 2.1503 | 2.4920 | 3.0574 | 2.7533 | 2.5042 | 3.1501 | C11 | 2.3867 | 3.2287 | 2.3905 | 3.2274 | 2.5322 | 2.7782 | 3.4866 | 2.8029 | 1.5257 | 2.1503 | 1.0966 | 1.0966 | 1.5220 | 2.1599 | 2.1602 | H12 | 3.3359 | 4.0699 | 2.5760 | 3.4928 | 2.7281 | 3.0624 | 3.7429 | 2.5474 | 2.1452 | 2.4920 | 1.0966 | 1.7670 | 2.1422 | 2.5144 | 3.0557 | H13 | 2.6336 | 3.4986 | 2.6563 | 3.4970 | 2.7752 | 2.5711 | 3.7724 | 3.1624 | 2.1519 | 3.0574 | 1.0966 | 1.7670 | 2.1521 | 3.0652 | 2.4774 | C14 | 2.9127 | 3.8057 | 1.4358 | 1.9630 | 3.8995 | 4.2157 | 4.7128 | 4.2026 | 2.5453 | 2.7533 | 1.5220 | 2.1422 | 2.1521 | 1.1028 | 1.0972 | H15 | 3.2462 | 3.9853 | 2.0930 | 2.3842 | 4.1676 | 4.7271 | 4.8473 | 4.3667 | 2.7571 | 2.5042 | 2.1599 | 2.5144 | 3.0652 | 1.1028 | 1.7797 | H16 | 2.6179 | 3.5071 | 2.0949 | 2.2934 | 4.2491 | 4.4574 | 4.9412 | 4.7866 | 2.8297 | 3.1501 | 2.1602 | 3.0557 | 2.4774 | 1.0972 | 1.7797 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C9 | C5 | 111.009 | O1 | C9 | H10 | 108.743 | |
O1 | C9 | C11 | 107.663 | H2 | O1 | C9 | 108.458 | |
O3 | C14 | C11 | 108.147 | O3 | C14 | H15 | 110.328 | |
O3 | C14 | H16 | 110.830 | H4 | O3 | C14 | 108.623 | |
C5 | C9 | H10 | 108.691 | C5 | C9 | C11 | 112.185 | |
H6 | C5 | H7 | 108.286 | H6 | C5 | H8 | 108.686 | |
H6 | C5 | C9 | 110.171 | H7 | C5 | H8 | 107.660 | |
H7 | C5 | C9 | 111.026 | H8 | C5 | C9 | 110.919 | |
C9 | C11 | H12 | 108.760 | C9 | C11 | H13 | 109.205 | |
C9 | C11 | C14 | 113.776 | H10 | C9 | C11 | 108.465 | |
C11 | C14 | H15 | 109.759 | C11 | C14 | H16 | 110.048 | |
H12 | C11 | H13 | 107.230 | H12 | C11 | C14 | 108.322 | |
H13 | C11 | C14 | 109.340 | H15 | C14 | H16 | 107.731 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.609 | |||
2 | H | 0.208 | |||
3 | O | -0.595 | |||
4 | H | 0.204 | |||
5 | C | -0.422 | |||
6 | H | 0.134 | |||
7 | H | 0.109 | |||
8 | H | 0.127 | |||
9 | C | 0.322 | |||
10 | H | 0.108 | |||
11 | C | -0.052 | |||
12 | H | 0.120 | |||
13 | H | 0.133 | |||
14 | C | -0.012 | |||
15 | H | 0.102 | |||
16 | H | 0.122 |
x | y | z | Total | |
---|---|---|---|---|
1.225 | 0.620 | 1.371 | 1.940 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.112 | -0.180 | 0.020 |
y | -0.180 | 9.172 | 0.095 |
z | 0.020 | 0.095 | 8.417 |
<r2> | 226.343 |
---|---|
(<r2>)1/2 | 15.045 |