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 | -342.863988 |
Energy at 298.15K | -342.874421 |
Nuclear repulsion energy | 264.480054 |
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 | 3525 | 3401 | 3.13 | |||
2 | A | 3491 | 3368 | 0.23 | |||
3 | A | 3379 | 3260 | 35.66 | |||
4 | A | 3117 | 3008 | 21.69 | |||
5 | A | 3116 | 3006 | 44.21 | |||
6 | A | 3070 | 2963 | 35.84 | |||
7 | A | 3042 | 2935 | 34.03 | |||
8 | A | 3028 | 2922 | 41.43 | |||
9 | A | 1579 | 1524 | 11.46 | |||
10 | A | 1561 | 1506 | 13.45 | |||
11 | A | 1483 | 1431 | 57.41 | |||
12 | A | 1451 | 1400 | 32.21 | |||
13 | A | 1426 | 1376 | 4.23 | |||
14 | A | 1398 | 1349 | 17.48 | |||
15 | A | 1344 | 1297 | 25.23 | |||
16 | A | 1294 | 1249 | 22.61 | |||
17 | A | 1245 | 1201 | 12.97 | |||
18 | A | 1224 | 1181 | 3.48 | |||
19 | A | 1189 | 1147 | 32.01 | |||
20 | A | 1134 | 1094 | 3.70 | |||
21 | A | 1069 | 1032 | 22.22 | |||
22 | A | 1032 | 996 | 102.43 | |||
23 | A | 1015 | 980 | 64.71 | |||
24 | A | 970 | 936 | 13.00 | |||
25 | A | 943 | 910 | 20.02 | |||
26 | A | 829 | 800 | 14.93 | |||
27 | A | 653 | 630 | 45.84 | |||
28 | A | 625 | 603 | 115.32 | |||
29 | A | 482 | 465 | 12.10 | |||
30 | A | 396 | 382 | 11.38 | |||
31 | A | 311 | 300 | 2.21 | |||
32 | A | 268 | 258 | 92.22 | |||
33 | A | 259 | 250 | 57.87 | |||
34 | A | 244 | 235 | 118.82 | |||
35 | A | 179 | 172 | 12.29 | |||
36 | A | 118 | 114 | 1.07 |
A | B | C |
---|---|---|
0.15825 | 0.09205 | 0.07103 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.428 | -0.759 | 1.504 |
H2 | 0.043 | -1.562 | 0.832 |
C3 | -0.718 | -0.794 | 0.668 |
H4 | 0.353 | 0.920 | 1.457 |
C5 | -0.029 | 0.564 | 0.497 |
H6 | 1.578 | 1.410 | -0.662 |
H7 | 0.717 | 0.041 | -1.433 |
C8 | 1.131 | 0.422 | -0.491 |
H9 | 2.769 | -0.739 | -0.530 |
O10 | 2.061 | -0.522 | 0.132 |
H11 | -2.006 | -1.760 | -0.568 |
O12 | -1.419 | -0.963 | -0.620 |
H13 | -1.553 | 0.961 | -0.621 |
O14 | -0.990 | 1.527 | -0.015 |
H1 | H2 | C3 | H4 | C5 | H6 | H7 | C8 | H9 | O10 | H11 | O12 | H13 | O14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.8056 | 1.0970 | 2.4474 | 2.1725 | 4.2926 | 3.7230 | 3.4527 | 4.6641 | 3.7562 | 2.3725 | 2.1334 | 2.7364 | 2.7793 | H2 | 1.8056 | 1.0933 | 2.5775 | 2.1531 | 3.6628 | 2.8544 | 2.6208 | 3.1565 | 2.3751 | 2.4890 | 2.1452 | 3.3197 | 3.3652 | C3 | 1.0970 | 1.0933 | 2.1686 | 1.5320 | 3.4489 | 2.6773 | 2.4981 | 3.6876 | 2.8428 | 2.0302 | 1.4763 | 2.3321 | 2.4347 | H4 | 2.4474 | 2.5775 | 2.1686 | 1.0923 | 2.4958 | 3.0419 | 2.1554 | 3.5410 | 2.5986 | 4.1041 | 3.3157 | 2.8198 | 2.0826 | C5 | 2.1725 | 2.1531 | 1.5320 | 1.0923 | 2.1541 | 2.1339 | 1.5303 | 3.2532 | 2.3834 | 3.2317 | 2.3474 | 1.9314 | 1.4535 | H6 | 4.2926 | 3.6628 | 3.4489 | 2.4958 | 2.1541 | 1.7918 | 1.0974 | 2.4607 | 2.1441 | 4.7855 | 3.8224 | 3.1628 | 2.6500 | H7 | 3.7230 | 2.8544 | 2.6773 | 3.0419 | 2.1339 | 1.7918 | 1.0976 | 2.3735 | 2.1376 | 3.3769 | 2.4957 | 2.5799 | 2.6704 | C8 | 3.4527 | 2.6208 | 2.4981 | 2.1554 | 1.5303 | 1.0974 | 1.0976 | 2.0082 | 1.4640 | 3.8223 | 2.9048 | 2.7407 | 2.4382 | H9 | 4.6641 | 3.1565 | 3.6876 | 3.5410 | 3.2532 | 2.4607 | 2.3735 | 2.0082 | 0.9935 | 4.8830 | 4.1948 | 4.6451 | 4.4191 | O10 | 3.7562 | 2.3751 | 2.8428 | 2.5986 | 2.3834 | 2.1441 | 2.1376 | 1.4640 | 0.9935 | 4.3078 | 3.5868 | 3.9779 | 3.6778 | H11 | 2.3725 | 2.4890 | 2.0302 | 4.1041 | 3.2317 | 4.7855 | 3.3769 | 3.8223 | 4.8830 | 4.3078 | 0.9915 | 2.7591 | 3.4852 | O12 | 2.1334 | 2.1452 | 1.4763 | 3.3157 | 2.3474 | 3.8224 | 2.4957 | 2.9048 | 4.1948 | 3.5868 | 0.9915 | 1.9283 | 2.5982 | H13 | 2.7364 | 3.3197 | 2.3321 | 2.8198 | 1.9314 | 3.1628 | 2.5799 | 2.7407 | 4.6451 | 3.9779 | 2.7591 | 1.9283 | 1.0028 | O14 | 2.7793 | 3.3652 | 2.4347 | 2.0826 | 1.4535 | 2.6500 | 2.6704 | 2.4382 | 4.4191 | 3.6778 | 3.4852 | 2.5982 | 1.0028 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 111.055 | H1 | C3 | C5 | 110.360 | |
H1 | C3 | O12 | 111.146 | H2 | C3 | C5 | 109.050 | |
H2 | C3 | O12 | 112.342 | C3 | C5 | H4 | 110.327 | |
C3 | C5 | C8 | 109.328 | C3 | C5 | O14 | 109.245 | |
C3 | O12 | H11 | 109.123 | H4 | C5 | C8 | 109.405 | |
H4 | C5 | O14 | 108.952 | C5 | C3 | O12 | 102.561 | |
C5 | C8 | H6 | 109.012 | C5 | C8 | H7 | 107.447 | |
C5 | C8 | O10 | 105.473 | C5 | O14 | H13 | 102.113 | |
H6 | C8 | H7 | 109.435 | H6 | C8 | O10 | 112.882 | |
H7 | C8 | O10 | 112.335 | C8 | C5 | O14 | 109.570 | |
C8 | O10 | H9 | 108.069 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.186 | 0.030 | ||
2 | H | 0.210 | 0.050 | ||
3 | C | -0.175 | 0.079 | ||
4 | H | 0.211 | 0.045 | ||
5 | C | 0.001 | 0.267 | ||
6 | H | 0.186 | 0.025 | ||
7 | H | 0.185 | 0.015 | ||
8 | C | -0.150 | 0.152 | ||
9 | H | 0.340 | 0.415 | ||
10 | O | -0.559 | -0.649 | ||
11 | H | 0.353 | 0.414 | ||
12 | O | -0.562 | -0.599 | ||
13 | H | 0.344 | 0.385 | ||
14 | O | -0.569 | -0.628 |
x | y | z | Total | |
---|---|---|---|---|
-0.068 | -2.784 | -0.818 | 2.902 | |
CHELPG | ||||
AIM | ||||
ESP | -0.053 | -2.795 | -0.829 | 2.916 |
x | y | z | |
---|---|---|---|
x | 6.492 | 0.149 | 0.107 |
y | 0.149 | 5.833 | -0.083 |
z | 0.107 | -0.083 | 5.411 |
<r2> | 172.065 |
---|---|
(<r2>)1/2 | 13.117 |