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 | -273.007520 |
Energy at 298.15K | -273.020901 |
Nuclear repulsion energy | 254.026288 |
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 | 3816 | 3682 | 9.80 | |||
2 | A | 3113 | 3004 | 28.75 | |||
3 | A | 3102 | 2994 | 35.21 | |||
4 | A | 3098 | 2990 | 64.01 | |||
5 | A | 3091 | 2983 | 29.37 | |||
6 | A | 3070 | 2962 | 30.22 | |||
7 | A | 3043 | 2936 | 3.24 | |||
8 | A | 3031 | 2925 | 39.14 | |||
9 | A | 3027 | 2921 | 20.05 | |||
10 | A | 3024 | 2918 | 37.47 | |||
11 | A | 3014 | 2908 | 6.04 | |||
12 | A | 2942 | 2839 | 52.56 | |||
13 | A | 1513 | 1460 | 3.24 | |||
14 | A | 1501 | 1449 | 2.82 | |||
15 | A | 1501 | 1448 | 2.53 | |||
16 | A | 1498 | 1445 | 5.29 | |||
17 | A | 1494 | 1441 | 1.44 | |||
18 | A | 1482 | 1430 | 0.48 | |||
19 | A | 1427 | 1377 | 17.67 | |||
20 | A | 1414 | 1365 | 5.47 | |||
21 | A | 1408 | 1358 | 13.41 | |||
22 | A | 1392 | 1343 | 6.80 | |||
23 | A | 1377 | 1328 | 3.28 | |||
24 | A | 1327 | 1281 | 0.62 | |||
25 | A | 1315 | 1269 | 16.75 | |||
26 | A | 1283 | 1238 | 7.36 | |||
27 | A | 1249 | 1206 | 16.33 | |||
28 | A | 1188 | 1146 | 12.68 | |||
29 | A | 1147 | 1107 | 29.26 | |||
30 | A | 1098 | 1060 | 46.26 | |||
31 | A | 1085 | 1047 | 3.05 | |||
32 | A | 1038 | 1002 | 3.53 | |||
33 | A | 1003 | 968 | 4.30 | |||
34 | A | 962 | 928 | 12.06 | |||
35 | A | 912 | 880 | 19.43 | |||
36 | A | 876 | 846 | 0.44 | |||
37 | A | 836 | 806 | 0.13 | |||
38 | A | 747 | 721 | 2.44 | |||
39 | A | 489 | 472 | 6.32 | |||
40 | A | 446 | 431 | 1.33 | |||
41 | A | 409 | 395 | 7.91 | |||
42 | A | 319 | 308 | 0.95 | |||
43 | A | 289 | 279 | 100.14 | |||
44 | A | 260 | 251 | 1.14 | |||
45 | A | 243 | 235 | 0.83 | |||
46 | A | 183 | 176 | 1.30 | |||
47 | A | 112 | 109 | 0.01 | |||
48 | A | 80 | 77 | 0.44 |
A | B | C |
---|---|---|
0.23249 | 0.05725 | 0.04942 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.544 | 1.291 | 0.208 |
H2 | -0.881 | 2.099 | -0.115 |
H3 | -2.550 | 1.529 | -0.158 |
H4 | -1.574 | 1.278 | 1.303 |
O5 | -1.978 | -1.101 | 0.076 |
H6 | -2.867 | -0.842 | -0.185 |
C7 | -1.082 | -0.066 | -0.326 |
H8 | -1.043 | -0.016 | -1.429 |
C9 | 0.297 | -0.489 | 0.183 |
H10 | 0.276 | -0.497 | 1.281 |
C11 | 2.822 | -0.144 | 0.149 |
H12 | 3.637 | 0.487 | -0.218 |
H13 | 2.885 | -0.167 | 1.243 |
H14 | 3.000 | -1.163 | -0.212 |
C15 | 1.459 | 0.376 | -0.316 |
H16 | 1.438 | 0.416 | -1.413 |
H17 | 1.332 | 1.410 | 0.029 |
H18 | 0.454 | -1.529 | -0.129 |
C1 | H2 | H3 | H4 | O5 | H6 | C7 | H8 | C9 | H10 | C11 | H12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0942 | 1.0966 | 1.0950 | 2.4347 | 2.5404 | 1.5295 | 2.1535 | 2.5605 | 2.7671 | 4.5961 | 5.2602 | 4.7756 | 5.1812 | 3.1820 | 3.5053 | 2.8839 | 3.4717 | H2 | 1.0942 | 1.7641 | 1.7787 | 3.3887 | 3.5495 | 2.1848 | 2.4952 | 2.8591 | 3.1661 | 4.3376 | 4.7981 | 4.5998 | 5.0710 | 2.9125 | 3.1460 | 2.3222 | 3.8656 | H3 | 1.0966 | 1.7641 | 1.7744 | 2.7017 | 2.3919 | 2.1739 | 2.5044 | 3.5059 | 3.7626 | 5.6347 | 6.2743 | 5.8626 | 6.1685 | 4.1738 | 4.3265 | 3.8880 | 4.2861 | H4 | 1.0950 | 1.7787 | 1.7744 | 2.7073 | 2.8950 | 2.1683 | 3.0687 | 2.8064 | 2.5635 | 4.7622 | 5.4857 | 4.6872 | 5.4013 | 3.5537 | 4.1464 | 3.1757 | 3.7467 | O5 | 2.4347 | 3.3887 | 2.7017 | 2.7073 | 0.9624 | 1.4271 | 2.0778 | 2.3586 | 2.6267 | 4.8954 | 5.8433 | 5.0873 | 4.9871 | 3.7614 | 4.0241 | 4.1553 | 2.4778 | H6 | 2.5404 | 3.5495 | 2.3919 | 2.8950 | 0.9624 | 1.9514 | 2.3571 | 3.2051 | 3.4857 | 5.7418 | 6.6390 | 5.9648 | 5.8763 | 4.4960 | 4.6506 | 4.7697 | 3.3919 | C7 | 1.5295 | 2.1848 | 2.1739 | 2.1683 | 1.4271 | 1.9514 | 1.1043 | 1.5298 | 2.1478 | 3.9339 | 4.7530 | 4.2670 | 4.2287 | 2.5790 | 2.7869 | 2.8518 | 2.1302 | H8 | 2.1535 | 2.4952 | 2.5044 | 3.0687 | 2.0778 | 2.3571 | 1.1043 | 2.1487 | 3.0517 | 4.1767 | 4.8604 | 4.7523 | 4.3753 | 2.7659 | 2.5186 | 3.1300 | 2.4937 | C9 | 2.5605 | 2.8591 | 3.5059 | 2.8064 | 2.3586 | 3.2051 | 1.5298 | 2.1487 | 1.0981 | 2.5488 | 3.5031 | 2.8147 | 2.8139 | 1.5319 | 2.1610 | 2.1682 | 1.0967 | H10 | 2.7671 | 3.1661 | 3.7626 | 2.5635 | 2.6267 | 3.4857 | 2.1478 | 3.0517 | 1.0981 | 2.8085 | 3.8094 | 2.6295 | 3.1770 | 2.1701 | 3.0728 | 2.5136 | 1.7561 | C11 | 4.5961 | 4.3376 | 5.6347 | 4.7622 | 4.8954 | 5.7418 | 3.9339 | 4.1767 | 2.5488 | 2.8085 | 1.0945 | 1.0956 | 1.0956 | 1.5317 | 2.1609 | 2.1565 | 2.7573 | H12 | 5.2602 | 4.7981 | 6.2743 | 5.4857 | 5.8433 | 6.6390 | 4.7530 | 4.8604 | 3.5031 | 3.8094 | 1.0945 | 1.7687 | 1.7692 | 2.1836 | 2.5038 | 2.4952 | 3.7691 | H13 | 4.7756 | 4.5998 | 5.8626 | 4.6872 | 5.0873 | 5.9648 | 4.2670 | 4.7523 | 2.8147 | 2.6295 | 1.0956 | 1.7687 | 1.7667 | 2.1811 | 3.0799 | 2.5243 | 3.1053 | H14 | 5.1812 | 5.0710 | 6.1685 | 5.4013 | 4.9871 | 5.8763 | 4.2287 | 4.3753 | 2.8139 | 3.1770 | 1.0956 | 1.7692 | 1.7667 | 2.1810 | 2.5252 | 3.0760 | 2.5738 | C15 | 3.1820 | 2.9125 | 4.1738 | 3.5537 | 3.7614 | 4.4960 | 2.5790 | 2.7659 | 1.5319 | 2.1701 | 1.5317 | 2.1836 | 2.1811 | 2.1810 | 1.0984 | 1.0970 | 2.1617 | H16 | 3.5053 | 3.1460 | 4.3265 | 4.1464 | 4.0241 | 4.6506 | 2.7869 | 2.5186 | 2.1610 | 3.0728 | 2.1609 | 2.5038 | 3.0799 | 2.5252 | 1.0984 | 1.7543 | 2.5301 | H17 | 2.8839 | 2.3222 | 3.8880 | 3.1757 | 4.1553 | 4.7697 | 2.8518 | 3.1300 | 2.1682 | 2.5136 | 2.1565 | 2.4952 | 2.5243 | 3.0760 | 1.0970 | 1.7543 | 3.0711 | H18 | 3.4717 | 3.8656 | 4.2861 | 3.7467 | 2.4778 | 3.3919 | 2.1302 | 2.4937 | 1.0967 | 1.7561 | 2.7573 | 3.7691 | 3.1053 | 2.5738 | 2.1617 | 2.5301 | 3.0711 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C7 | O5 | 110.822 | C1 | C7 | H8 | 108.621 | |
C1 | C7 | C9 | 113.640 | H2 | C1 | H3 | 107.257 | |
H2 | C1 | H4 | 108.675 | H2 | C1 | C7 | 111.679 | |
H3 | C1 | H4 | 108.122 | H3 | C1 | C7 | 110.663 | |
H4 | C1 | C7 | 110.320 | O5 | C7 | H8 | 109.675 | |
O5 | C7 | C9 | 105.763 | H6 | O5 | C7 | 107.925 | |
C7 | C9 | H10 | 108.518 | C7 | C9 | C15 | 114.779 | |
C7 | C9 | H18 | 107.242 | H8 | C7 | C9 | 108.233 | |
C9 | C15 | C11 | 112.606 | C9 | C15 | H16 | 109.381 | |
C9 | C15 | H17 | 110.031 | H10 | C9 | C15 | 110.110 | |
H10 | C9 | H18 | 106.285 | C11 | C15 | H16 | 109.392 | |
C11 | C15 | H17 | 109.128 | H12 | C11 | H13 | 107.720 | |
H12 | C11 | H14 | 107.769 | H12 | C11 | C15 | 111.416 | |
H13 | C11 | H14 | 107.467 | H13 | C11 | C15 | 111.147 | |
H14 | C11 | C15 | 111.139 | C15 | C9 | H18 | 109.533 | |
H16 | C15 | H17 | 106.091 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.400 | |||
2 | H | 0.119 | |||
3 | H | 0.102 | |||
4 | H | 0.122 | |||
5 | O | -0.440 | |||
6 | H | 0.277 | |||
7 | C | 0.133 | |||
8 | H | 0.059 | |||
9 | C | -0.149 | |||
10 | H | 0.096 | |||
11 | C | -0.377 | |||
12 | H | 0.110 | |||
13 | H | 0.115 | |||
14 | H | 0.115 | |||
15 | C | -0.173 | |||
16 | H | 0.094 | |||
17 | H | 0.097 | |||
18 | H | 0.102 |
x | y | z | Total | |
---|---|---|---|---|
-0.370 | 1.209 | -0.610 | 1.404 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.533 | -0.110 | 0.045 |
y | -0.110 | 8.429 | -0.056 |
z | 0.045 | -0.056 | 7.887 |
<r2> | 240.382 |
---|---|
(<r2>)1/2 | 15.504 |