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 | -307.769462 |
Energy at 298.15K | -307.778779 |
HF Energy | -307.769462 |
Nuclear repulsion energy | 237.733507 |
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 | 3696 | 3575 | 48.52 | |||
2 | A | 3124 | 3022 | 31.99 | |||
3 | A | 3102 | 3000 | 41.00 | |||
4 | A | 3099 | 2997 | 37.76 | |||
5 | A | 3073 | 2972 | 0.35 | |||
6 | A | 3059 | 2959 | 22.20 | |||
7 | A | 3039 | 2940 | 12.72 | |||
8 | A | 3024 | 2925 | 31.64 | |||
9 | A | 1787 | 1729 | 324.98 | |||
10 | A | 1500 | 1451 | 5.43 | |||
11 | A | 1489 | 1441 | 6.53 | |||
12 | A | 1486 | 1437 | 0.89 | |||
13 | A | 1472 | 1424 | 5.56 | |||
14 | A | 1401 | 1356 | 1.19 | |||
15 | A | 1368 | 1323 | 37.11 | |||
16 | A | 1352 | 1307 | 31.66 | |||
17 | A | 1313 | 1270 | 3.79 | |||
18 | A | 1276 | 1235 | 1.05 | |||
19 | A | 1250 | 1209 | 18.16 | |||
20 | A | 1192 | 1153 | 135.76 | |||
21 | A | 1104 | 1068 | 6.87 | |||
22 | A | 1064 | 1030 | 103.82 | |||
23 | A | 1049 | 1015 | 7.39 | |||
24 | A | 913 | 883 | 2.89 | |||
25 | A | 881 | 853 | 1.29 | |||
26 | A | 865 | 837 | 10.63 | |||
27 | A | 744 | 720 | 6.14 | |||
28 | A | 732 | 708 | 29.82 | |||
29 | A | 621 | 601 | 70.77 | |||
30 | A | 570 | 552 | 44.68 | |||
31 | A | 414 | 400 | 3.03 | |||
32 | A | 321 | 311 | 1.08 | |||
33 | A | 238 | 230 | 0.02 | |||
34 | A | 179 | 173 | 0.15 | |||
35 | A | 90 | 87 | 0.39 | |||
36 | A | 37 | 35 | 0.88 |
A | B | C |
---|---|---|
0.26818 | 0.06140 | 0.05522 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.172 | -0.132 | 0.110 |
C2 | -0.242 | -0.153 | 0.633 |
C3 | -1.264 | 0.069 | -0.502 |
C4 | -2.706 | 0.014 | 0.009 |
O5 | 1.652 | 1.141 | -0.011 |
O6 | 1.832 | -1.102 | -0.211 |
H7 | -0.406 | -1.133 | 1.099 |
H8 | -0.358 | 0.632 | 1.393 |
H9 | -1.111 | -0.700 | -1.273 |
H10 | -1.070 | 1.044 | -0.974 |
H11 | -3.416 | 0.170 | -0.814 |
H12 | -2.926 | -0.962 | 0.466 |
H13 | -2.888 | 0.791 | 0.766 |
H14 | 2.546 | 1.058 | -0.390 |
C1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5081 | 2.5197 | 3.8818 | 1.3660 | 1.2155 | 2.1138 | 2.1385 | 2.7292 | 2.7545 | 4.6905 | 4.1967 | 4.2150 | 1.8850 | C2 | 1.5081 | 1.5437 | 2.5469 | 2.3823 | 2.4317 | 1.0968 | 1.0987 | 2.1657 | 2.1684 | 3.5038 | 2.8084 | 2.8123 | 3.2069 | C3 | 2.5197 | 1.5437 | 1.5310 | 3.1445 | 3.3222 | 2.1783 | 2.1748 | 1.0998 | 1.0995 | 2.1775 | 2.1830 | 2.1835 | 3.9370 | C4 | 3.8818 | 2.5469 | 1.5310 | 4.5005 | 4.6775 | 2.7914 | 2.7942 | 2.1675 | 2.1680 | 1.0988 | 1.0999 | 1.1000 | 5.3687 | O5 | 1.3660 | 2.3823 | 3.1445 | 4.5005 | 2.2588 | 3.2608 | 2.5040 | 3.5516 | 2.8890 | 5.2221 | 5.0602 | 4.6185 | 0.9744 | O6 | 1.2155 | 2.4317 | 3.3222 | 4.6775 | 2.2588 | 2.5928 | 3.2210 | 3.1541 | 3.6887 | 5.4335 | 4.8078 | 5.1779 | 2.2819 | H7 | 2.1138 | 1.0968 | 2.1783 | 2.7914 | 3.2608 | 2.5928 | 1.7895 | 2.5126 | 3.0781 | 3.7976 | 2.6045 | 3.1581 | 3.9655 | H8 | 2.1385 | 1.0987 | 2.1748 | 2.7942 | 2.5040 | 3.2210 | 1.7895 | 3.0744 | 2.5061 | 3.7997 | 3.1615 | 2.6110 | 3.4340 | H9 | 2.7292 | 2.1657 | 1.0998 | 2.1675 | 3.5516 | 3.1541 | 2.5126 | 3.0744 | 1.7695 | 2.5067 | 2.5278 | 3.0887 | 4.1523 | H10 | 2.7545 | 2.1684 | 1.0995 | 2.1680 | 2.8890 | 3.6887 | 3.0781 | 2.5061 | 1.7695 | 2.5083 | 3.0886 | 2.5284 | 3.6629 | H11 | 4.6905 | 3.5038 | 2.1775 | 1.0988 | 5.2221 | 5.4335 | 3.7976 | 3.7997 | 2.5067 | 2.5083 | 1.7779 | 1.7780 | 6.0426 | H12 | 4.1967 | 2.8084 | 2.1830 | 1.0999 | 5.0602 | 4.8078 | 2.6045 | 3.1615 | 2.5278 | 3.0886 | 1.7779 | 1.7792 | 5.8952 | H13 | 4.2150 | 2.8123 | 2.1835 | 1.1000 | 4.6185 | 5.1779 | 3.1581 | 2.6110 | 3.0887 | 2.5284 | 1.7780 | 1.7792 | 5.5611 | H14 | 1.8850 | 3.2069 | 3.9370 | 5.3687 | 0.9744 | 2.2819 | 3.9655 | 3.4340 | 4.1523 | 3.6629 | 6.0426 | 5.8952 | 5.5611 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.299 | C1 | C2 | H7 | 107.425 | |
C1 | C2 | H8 | 109.232 | C1 | O5 | H14 | 106.095 | |
C2 | C1 | O5 | 111.874 | C2 | C1 | O6 | 126.118 | |
C2 | C3 | C4 | 111.853 | C2 | C3 | H9 | 108.852 | |
C2 | C3 | H10 | 109.086 | C3 | C2 | H7 | 110.017 | |
C3 | C2 | H8 | 109.629 | C3 | C4 | H11 | 110.719 | |
C3 | C4 | H12 | 111.086 | C3 | C4 | H13 | 111.116 | |
C4 | C3 | H9 | 109.863 | C4 | C3 | H10 | 109.925 | |
O5 | C1 | O6 | 121.982 | H7 | C2 | H8 | 109.191 | |
H9 | C3 | H10 | 107.137 | H11 | C4 | H12 | 107.914 | |
H11 | C4 | H13 | 107.921 | H12 | C4 | H13 | 107.947 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.938 | |||
2 | C | 0.453 | |||
3 | C | 0.456 | |||
4 | C | 0.428 | |||
5 | O | -0.511 | |||
6 | O | -0.618 | |||
7 | H | -0.220 | |||
8 | H | -0.217 | |||
9 | H | -0.253 | |||
10 | H | -0.258 | |||
11 | H | -0.148 | |||
12 | H | -0.113 | |||
13 | H | -0.114 | |||
14 | H | 0.179 |
x | y | z | Total | |
---|---|---|---|---|
-1.289 | 1.406 | 0.200 | 1.917 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 10.677 | -0.053 | -0.346 |
y | -0.053 | 8.568 | 0.026 |
z | -0.346 | 0.026 | 7.513 |
<r2> | 210.002 |
---|---|
(<r2>)1/2 | 14.491 |