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 | -308.757362 |
Energy at 298.15K | -308.769054 |
Nuclear repulsion energy | 255.852431 |
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 | 3798 | 3634 | 15.13 | |||
2 | A | 3782 | 3619 | 11.24 | |||
3 | A | 3143 | 3007 | 31.74 | |||
4 | A | 3122 | 2987 | 34.66 | |||
5 | A | 3116 | 2981 | 29.14 | |||
6 | A | 3066 | 2933 | 26.53 | |||
7 | A | 3059 | 2927 | 27.85 | |||
8 | A | 3049 | 2917 | 22.23 | |||
9 | A | 2984 | 2855 | 100.87 | |||
10 | A | 2971 | 2842 | 32.07 | |||
11 | A | 1555 | 1487 | 3.55 | |||
12 | A | 1524 | 1458 | 4.24 | |||
13 | A | 1519 | 1453 | 4.83 | |||
14 | A | 1506 | 1441 | 1.83 | |||
15 | A | 1478 | 1414 | 14.01 | |||
16 | A | 1450 | 1387 | 16.95 | |||
17 | A | 1430 | 1368 | 12.01 | |||
18 | A | 1398 | 1338 | 7.27 | |||
19 | A | 1340 | 1282 | 36.64 | |||
20 | A | 1333 | 1276 | 3.29 | |||
21 | A | 1306 | 1249 | 33.84 | |||
22 | A | 1263 | 1208 | 58.63 | |||
23 | A | 1227 | 1174 | 4.26 | |||
24 | A | 1172 | 1121 | 31.29 | |||
25 | A | 1146 | 1097 | 43.43 | |||
26 | A | 1106 | 1058 | 19.91 | |||
27 | A | 1082 | 1036 | 78.80 | |||
28 | A | 1043 | 998 | 9.67 | |||
29 | A | 997 | 954 | 7.65 | |||
30 | A | 956 | 915 | 8.33 | |||
31 | A | 869 | 832 | 15.29 | |||
32 | A | 808 | 773 | 4.31 | |||
33 | A | 504 | 482 | 18.93 | |||
34 | A | 482 | 461 | 6.09 | |||
35 | A | 395 | 378 | 7.69 | |||
36 | A | 339 | 324 | 8.36 | |||
37 | A | 307 | 294 | 130.04 | |||
38 | A | 276 | 264 | 106.86 | |||
39 | A | 250 | 239 | 1.03 | |||
40 | A | 179 | 171 | 3.70 | |||
41 | A | 117 | 112 | 7.08 | |||
42 | A | 93 | 89 | 7.17 |
A | B | C |
---|---|---|
0.25216 | 0.05893 | 0.05090 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.161 | 1.322 | -0.270 |
H2 | 2.001 | 1.699 | 0.029 |
O3 | -2.669 | -0.351 | -0.168 |
H4 | -3.419 | 0.238 | -0.014 |
C5 | 2.201 | -0.867 | -0.044 |
H6 | 2.253 | -0.992 | -1.131 |
H7 | 3.152 | -0.436 | 0.295 |
H8 | 2.104 | -1.857 | 0.417 |
C9 | 1.029 | 0.035 | 0.329 |
H10 | 0.999 | 0.141 | 1.429 |
C11 | -0.304 | -0.534 | -0.138 |
H12 | -0.444 | -1.531 | 0.299 |
H13 | -0.284 | -0.656 | -1.228 |
C14 | -1.493 | 0.333 | 0.241 |
H15 | -1.494 | 0.506 | 1.331 |
H16 | -1.403 | 1.313 | -0.248 |
O1 | H2 | O3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9675 | 4.1803 | 4.7134 | 2.4347 | 2.7001 | 2.7164 | 3.3865 | 1.4260 | 2.0755 | 2.3683 | 3.3222 | 2.6306 | 2.8783 | 3.2057 | 2.5643 | H2 | 0.9675 | 5.1032 | 5.6133 | 2.5746 | 2.9405 | 2.4404 | 3.5779 | 1.9499 | 2.3221 | 3.2130 | 4.0590 | 3.5132 | 3.7576 | 3.9156 | 3.4372 | O3 | 4.1803 | 5.1032 | 0.9664 | 4.8989 | 5.0556 | 5.8401 | 5.0388 | 3.7511 | 4.0299 | 2.3719 | 2.5615 | 2.6273 | 1.4198 | 2.0886 | 2.0917 | H4 | 4.7134 | 5.6133 | 0.9664 | 5.7282 | 5.9103 | 6.6132 | 5.9229 | 4.4662 | 4.6483 | 3.2116 | 3.4757 | 3.4788 | 1.9447 | 2.3639 | 2.2961 | C5 | 2.4347 | 2.5746 | 4.8989 | 5.7282 | 1.0955 | 1.0978 | 1.0960 | 1.5253 | 2.1521 | 2.5292 | 2.7484 | 2.7609 | 3.8952 | 4.1750 | 4.2177 | H6 | 2.7001 | 2.9405 | 5.0556 | 5.9103 | 1.0955 | 1.7756 | 1.7796 | 2.1642 | 3.0674 | 2.7812 | 3.0995 | 2.5607 | 4.2037 | 4.7270 | 4.4113 | H7 | 2.7164 | 2.4404 | 5.8401 | 6.6132 | 1.0978 | 1.7756 | 1.7694 | 2.1751 | 2.5013 | 3.4848 | 3.7587 | 3.7651 | 4.7094 | 4.8527 | 4.9103 | H8 | 3.3865 | 3.5779 | 5.0388 | 5.9229 | 1.0960 | 1.7796 | 1.7694 | 2.1775 | 2.4971 | 2.8030 | 2.5712 | 3.1384 | 4.2152 | 4.4004 | 4.7741 | C9 | 1.4260 | 1.9499 | 3.7511 | 4.4662 | 1.5253 | 2.1642 | 2.1751 | 2.1775 | 1.1052 | 1.5228 | 2.1496 | 2.1507 | 2.5417 | 2.7554 | 2.8079 | H10 | 2.0755 | 2.3221 | 4.0299 | 4.6483 | 2.1521 | 3.0674 | 2.5013 | 2.4971 | 1.1052 | 2.1459 | 2.4796 | 3.0556 | 2.7674 | 2.5209 | 3.1553 | C11 | 2.3683 | 3.2130 | 2.3719 | 3.2116 | 2.5292 | 2.7812 | 3.4848 | 2.8030 | 1.5228 | 2.1459 | 1.0972 | 1.0972 | 1.5194 | 2.1573 | 2.1520 | H12 | 3.3222 | 4.0590 | 2.5615 | 3.4757 | 2.7484 | 3.0995 | 3.7587 | 2.5712 | 2.1496 | 2.4796 | 1.0972 | 1.7668 | 2.1397 | 2.5130 | 3.0506 | H13 | 2.6306 | 3.5132 | 2.6273 | 3.4788 | 2.7609 | 2.5607 | 3.7651 | 3.1384 | 2.1507 | 3.0556 | 1.0972 | 1.7668 | 2.1441 | 3.0598 | 2.4677 | C14 | 2.8783 | 3.7576 | 1.4198 | 1.9447 | 3.8952 | 4.2037 | 4.7094 | 4.2152 | 2.5417 | 2.7674 | 1.5194 | 2.1397 | 2.1441 | 1.1043 | 1.0988 | H15 | 3.2057 | 3.9156 | 2.0886 | 2.3639 | 4.1750 | 4.7270 | 4.8527 | 4.4004 | 2.7554 | 2.5209 | 2.1573 | 2.5130 | 3.0598 | 1.1043 | 1.7759 | H16 | 2.5643 | 3.4372 | 2.0917 | 2.2961 | 4.2177 | 4.4113 | 4.9103 | 4.7741 | 2.8079 | 3.1553 | 2.1520 | 3.0506 | 2.4677 | 1.0988 | 1.7759 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C9 | C5 | 111.124 | O1 | C9 | H10 | 109.507 | |
O1 | C9 | C11 | 106.817 | H2 | O1 | C9 | 107.561 | |
O3 | C14 | C11 | 107.554 | O3 | C14 | H15 | 111.068 | |
O3 | C14 | H16 | 111.668 | H4 | O3 | C14 | 107.651 | |
C5 | C9 | H10 | 108.741 | C5 | C9 | C11 | 112.150 | |
H6 | C5 | H7 | 108.099 | H6 | C5 | H8 | 108.589 | |
H6 | C5 | C9 | 110.250 | H7 | C5 | H8 | 107.525 | |
H7 | C5 | C9 | 110.981 | H8 | C5 | C9 | 111.282 | |
C9 | C11 | H12 | 109.187 | C9 | C11 | H13 | 109.272 | |
C9 | C11 | C14 | 113.336 | H10 | C9 | C11 | 108.438 | |
C11 | C14 | H15 | 109.600 | C11 | C14 | H16 | 109.506 | |
H12 | C11 | H13 | 107.247 | H12 | C11 | C14 | 108.639 | |
H13 | C11 | C14 | 108.979 | H15 | C14 | H16 | 107.437 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.632 | -0.638 | ||
2 | H | 0.401 | 0.406 | ||
3 | O | -0.634 | -0.650 | ||
4 | H | 0.403 | 0.405 | ||
5 | C | -0.525 | -0.461 | ||
6 | H | 0.181 | 0.126 | ||
7 | H | 0.155 | 0.119 | ||
8 | H | 0.169 | 0.110 | ||
9 | C | 0.094 | 0.307 | ||
10 | H | 0.136 | -0.005 | ||
11 | C | -0.320 | -0.084 | ||
12 | H | 0.171 | 0.054 | ||
13 | H | 0.179 | 0.080 | ||
14 | C | -0.077 | 0.257 | ||
15 | H | 0.131 | -0.030 | ||
16 | H | 0.167 | 0.004 |
x | y | z | Total | |
---|---|---|---|---|
1.146 | 0.879 | 1.400 | 2.011 | |
CHELPG | ||||
AIM | ||||
ESP | 1.163 | 0.878 | 1.398 | 2.020 |
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|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 223.221 |
---|---|
(<r2>)1/2 | 14.941 |