Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -271.479542 |
Energy at 298.15K | -271.490240 |
HF Energy | -271.479542 |
Nuclear repulsion energy | 239.986400 |
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 | 3161 | 3039 | 15.17 | |||
2 | A | 3149 | 3028 | 21.49 | |||
3 | A | 3142 | 3021 | 27.54 | |||
4 | A | 3134 | 3014 | 33.64 | |||
5 | A | 3086 | 2967 | 17.61 | |||
6 | A | 3066 | 2948 | 14.58 | |||
7 | A | 3053 | 2935 | 24.62 | |||
8 | A | 3042 | 2925 | 27.01 | |||
9 | A | 3000 | 2885 | 17.29 | |||
10 | A | 2892 | 2781 | 112.10 | |||
11 | A | 1829 | 1759 | 203.49 | |||
12 | A | 1480 | 1424 | 3.77 | |||
13 | A | 1476 | 1419 | 12.37 | |||
14 | A | 1470 | 1413 | 5.70 | |||
15 | A | 1463 | 1407 | 9.10 | |||
16 | A | 1458 | 1402 | 1.25 | |||
17 | A | 1415 | 1360 | 8.56 | |||
18 | A | 1394 | 1341 | 4.75 | |||
19 | A | 1388 | 1335 | 3.42 | |||
20 | A | 1359 | 1307 | 2.85 | |||
21 | A | 1350 | 1298 | 2.30 | |||
22 | A | 1295 | 1246 | 2.61 | |||
23 | A | 1255 | 1207 | 0.68 | |||
24 | A | 1187 | 1141 | 2.25 | |||
25 | A | 1171 | 1126 | 2.61 | |||
26 | A | 1117 | 1074 | 1.31 | |||
27 | A | 1057 | 1017 | 0.41 | |||
28 | A | 1018 | 979 | 13.79 | |||
29 | A | 966 | 929 | 7.42 | |||
30 | A | 938 | 902 | 11.41 | |||
31 | A | 915 | 880 | 11.06 | |||
32 | A | 800 | 769 | 6.06 | |||
33 | A | 773 | 744 | 2.77 | |||
34 | A | 658 | 633 | 7.49 | |||
35 | A | 404 | 388 | 0.84 | |||
36 | A | 389 | 374 | 0.83 | |||
37 | A | 282 | 271 | 5.34 | |||
38 | A | 265 | 255 | 0.48 | |||
39 | A | 225 | 216 | 2.51 | |||
40 | A | 188 | 181 | 0.48 | |||
41 | A | 91 | 88 | 2.94 | |||
42 | A | 74 | 71 | 4.20 |
A | B | C |
---|---|---|
0.23494 | 0.07006 | 0.05842 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.367 | -0.697 | 0.207 |
C2 | -0.086 | 0.081 | 0.385 |
C3 | 1.054 | -0.679 | -0.312 |
C4 | 2.442 | -0.150 | 0.023 |
C5 | -0.228 | 1.529 | -0.052 |
O6 | -2.399 | -0.255 | -0.237 |
H7 | -1.307 | -1.769 | 0.525 |
H8 | 0.116 | 0.036 | 1.473 |
H9 | 0.997 | -1.743 | -0.032 |
H10 | 0.891 | -0.636 | -1.401 |
H11 | 3.217 | -0.760 | -0.459 |
H12 | 2.579 | 0.885 | -0.318 |
H13 | 2.622 | -0.174 | 1.108 |
H14 | -0.390 | 1.591 | -1.137 |
H15 | -1.090 | 2.001 | 0.434 |
H16 | 0.670 | 2.107 | 0.198 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5087 | 2.4759 | 3.8522 | 2.5138 | 1.2076 | 1.1192 | 2.0829 | 2.5958 | 2.7725 | 4.6328 | 4.2834 | 4.1222 | 2.8279 | 2.7222 | 3.4653 | C2 | 1.5087 | 1.5369 | 2.5642 | 1.5194 | 2.4183 | 2.2203 | 1.1077 | 2.1613 | 2.1578 | 3.5116 | 2.8711 | 2.8144 | 2.1653 | 2.1677 | 2.1705 | C3 | 2.4759 | 1.5369 | 1.5228 | 2.5661 | 3.4797 | 2.7318 | 2.1393 | 1.1015 | 1.1015 | 2.1700 | 2.1843 | 2.1747 | 2.8137 | 3.5122 | 2.8577 | C4 | 3.8522 | 2.5642 | 1.5228 | 3.1547 | 4.8491 | 4.1142 | 2.7466 | 2.1514 | 2.1611 | 1.0980 | 1.0978 | 1.0997 | 3.5206 | 4.1555 | 2.8743 | C5 | 2.5138 | 1.5194 | 2.5661 | 3.1547 | 2.8161 | 3.5173 | 2.1616 | 3.4935 | 2.7854 | 4.1563 | 2.8922 | 3.5166 | 1.0983 | 1.0965 | 1.0967 | O6 | 1.2076 | 2.4183 | 3.4797 | 4.8491 | 2.8161 | 2.0159 | 3.0553 | 3.7132 | 3.5105 | 5.6435 | 5.1075 | 5.1983 | 2.8732 | 2.6939 | 3.8968 | H7 | 1.1192 | 2.2203 | 2.7318 | 4.1142 | 3.5173 | 2.0159 | 2.4862 | 2.3706 | 3.1339 | 4.7388 | 4.7804 | 4.2799 | 3.8588 | 3.7774 | 4.3625 | H8 | 2.0829 | 1.1077 | 2.1393 | 2.7466 | 2.1616 | 3.0553 | 2.4862 | 2.4909 | 3.0511 | 3.7390 | 3.1608 | 2.5405 | 3.0796 | 2.5289 | 2.4934 | H9 | 2.5958 | 2.1613 | 1.1015 | 2.1514 | 3.4935 | 3.7132 | 2.3706 | 2.4909 | 1.7631 | 2.4654 | 3.0802 | 2.5298 | 3.7759 | 4.3116 | 3.8700 | H10 | 2.7725 | 2.1578 | 1.1015 | 2.1611 | 2.7854 | 3.5105 | 3.1339 | 3.0511 | 1.7631 | 2.5133 | 2.5173 | 3.0826 | 2.5828 | 3.7745 | 3.1827 | H11 | 4.6328 | 3.5116 | 2.1700 | 1.0980 | 4.1563 | 5.6435 | 4.7388 | 3.7390 | 2.4654 | 2.5133 | 1.7698 | 1.7751 | 4.3589 | 5.1935 | 3.8907 | H12 | 4.2834 | 2.8711 | 2.1843 | 1.0978 | 2.8922 | 5.1075 | 4.7804 | 3.1608 | 3.0802 | 2.5173 | 1.7698 | 1.7761 | 3.1598 | 3.9078 | 2.3246 | H13 | 4.1222 | 2.8144 | 2.1747 | 1.0997 | 3.5166 | 5.1983 | 4.2799 | 2.5405 | 2.5298 | 3.0826 | 1.7751 | 1.7761 | 4.1501 | 4.3543 | 3.1365 | H14 | 2.8279 | 2.1653 | 2.8137 | 3.5206 | 1.0983 | 2.8732 | 3.8588 | 3.0796 | 3.7759 | 2.5828 | 4.3589 | 3.1598 | 4.1501 | 1.7681 | 1.7809 | H15 | 2.7222 | 2.1677 | 3.5122 | 4.1555 | 1.0965 | 2.6939 | 3.7774 | 2.5289 | 4.3116 | 3.7745 | 5.1935 | 3.9078 | 4.3543 | 1.7681 | 1.7784 | H16 | 3.4653 | 2.1705 | 2.8577 | 2.8743 | 1.0967 | 3.8968 | 4.3625 | 2.4934 | 3.8700 | 3.1827 | 3.8907 | 2.3246 | 3.1365 | 1.7809 | 1.7784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 108.766 | C1 | C2 | C5 | 112.232 | |
C1 | C2 | H8 | 104.473 | C2 | C1 | O6 | 125.460 | |
C2 | C1 | H7 | 114.509 | C2 | C3 | C4 | 113.864 | |
C2 | C3 | H9 | 108.881 | C2 | C3 | H10 | 108.613 | |
C2 | C5 | H14 | 110.586 | C2 | C5 | H15 | 110.886 | |
C2 | C5 | H16 | 111.098 | C3 | C2 | C5 | 114.196 | |
C3 | C2 | H8 | 106.854 | C3 | C4 | H11 | 110.743 | |
C3 | C4 | H12 | 111.894 | C3 | C4 | H13 | 111.015 | |
C4 | C3 | H9 | 109.065 | C4 | C3 | H10 | 109.827 | |
C5 | C2 | H8 | 109.740 | O6 | C1 | H7 | 120.031 | |
H9 | C3 | H10 | 106.314 | H11 | C4 | H12 | 107.408 | |
H11 | C4 | H13 | 107.747 | H12 | C4 | H13 | 107.853 | |
H14 | C5 | H15 | 107.334 | H14 | C5 | H16 | 108.452 | |
H15 | C5 | H16 | 108.361 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 1.053 | |||
2 | C | -0.459 | |||
3 | C | 0.773 | |||
4 | C | 0.425 | |||
5 | C | 0.686 | |||
6 | O | -0.568 | |||
7 | H | -0.232 | |||
8 | H | -0.255 | |||
9 | H | -0.367 | |||
10 | H | -0.239 | |||
11 | H | -0.143 | |||
12 | H | -0.154 | |||
13 | H | -0.125 | |||
14 | H | -0.087 | |||
15 | H | -0.147 | |||
16 | H | -0.162 |
x | y | z | Total | |
---|---|---|---|---|
2.784 | -0.466 | 0.851 | 2.948 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.421 | -0.180 | 0.281 |
y | -0.180 | 9.807 | -0.239 |
z | 0.281 | -0.239 | 8.355 |
<r2> | 203.632 |
---|---|
(<r2>)1/2 | 14.270 |