Jump to
S1C2
Energy calculated at G3B3
| hartrees |
Energy at 0K | -269.365387 |
Energy at 298.15K | -269.375856 |
Nuclear repulsion energy | 194.449049 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/6-31G*
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 |
3761 |
3612 |
17.77 |
|
|
|
2 |
A |
3683 |
3536 |
119.40 |
|
|
|
3 |
A |
3095 |
2972 |
38.66 |
|
|
|
4 |
A |
3083 |
2961 |
57.69 |
|
|
|
5 |
A |
3048 |
2927 |
41.30 |
|
|
|
6 |
A |
3031 |
2911 |
45.78 |
|
|
|
7 |
A |
2997 |
2878 |
61.81 |
|
|
|
8 |
A |
2951 |
2833 |
80.30 |
|
|
|
9 |
A |
1553 |
1491 |
2.46 |
|
|
|
10 |
A |
1540 |
1479 |
0.47 |
|
|
|
11 |
A |
1497 |
1437 |
36.75 |
|
|
|
12 |
A |
1485 |
1426 |
74.72 |
|
|
|
13 |
A |
1469 |
1411 |
6.34 |
|
|
|
14 |
A |
1414 |
1358 |
1.73 |
|
|
|
15 |
A |
1396 |
1341 |
0.16 |
|
|
|
16 |
A |
1321 |
1269 |
31.24 |
|
|
|
17 |
A |
1293 |
1242 |
2.54 |
|
|
|
18 |
A |
1238 |
1188 |
15.99 |
|
|
|
19 |
A |
1212 |
1164 |
52.52 |
|
|
|
20 |
A |
1145 |
1100 |
25.73 |
|
|
|
21 |
A |
1107 |
1063 |
88.67 |
|
|
|
22 |
A |
1088 |
1045 |
45.90 |
|
|
|
23 |
A |
969 |
930 |
1.48 |
|
|
|
24 |
A |
922 |
885 |
1.25 |
|
|
|
25 |
A |
916 |
879 |
17.52 |
|
|
|
26 |
A |
824 |
792 |
7.35 |
|
|
|
27 |
A |
563 |
541 |
162.91 |
|
|
|
28 |
A |
510 |
489 |
2.76 |
|
|
|
29 |
A |
389 |
374 |
4.33 |
|
|
|
30 |
A |
337 |
324 |
18.83 |
|
|
|
31 |
A |
285 |
273 |
70.84 |
|
|
|
32 |
A |
213 |
205 |
2.45 |
|
|
|
33 |
A |
112 |
108 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25222.9 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 24221.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at B3LYP/6-31G*
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.033 |
1.045 |
-0.344 |
C2 |
1.280 |
0.477 |
0.184 |
C3 |
-1.272 |
0.400 |
0.290 |
H4 |
-0.078 |
0.909 |
-1.432 |
H5 |
-0.037 |
2.126 |
-0.147 |
O6 |
1.313 |
-0.929 |
-0.103 |
O7 |
-1.478 |
-0.937 |
-0.128 |
H8 |
2.083 |
-1.317 |
0.339 |
H9 |
-0.610 |
-1.373 |
-0.062 |
H10 |
2.135 |
0.982 |
-0.289 |
H11 |
1.347 |
0.647 |
1.270 |
H12 |
-1.193 |
0.472 |
1.391 |
H13 |
-2.170 |
0.957 |
-0.002 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 | | 1.5247 | 1.5344 | 1.0970 | 1.0988 | 2.4018 | 2.4630 | 3.2439 | 2.5022 | 2.1696 | 2.1607 | 2.1648 | 2.1657 |
C2 | 1.5247 | | 2.5552 | 2.1543 | 2.1359 | 1.4354 | 3.1147 | 1.9712 | 2.6555 | 1.1005 | 1.1018 | 2.7520 | 3.4875 | C3 | 1.5344 | 2.5552 | | 2.1561 | 2.1673 | 2.9329 | 1.4160 | 3.7690 | 1.9251 | 3.5048 | 2.8071 | 1.1064 | 1.0960 | H4 | 1.0970 | 2.1543 | 2.1561 | | 1.7705 | 2.6613 | 2.6588 | 3.5725 | 2.7143 | 2.4921 | 3.0661 | 3.0664 | 2.5337 | H5 | 1.0988 | 2.1359 | 2.1673 | 1.7705 | | 3.3405 | 3.3858 | 4.0719 | 3.5469 | 2.4585 | 2.4716 | 2.5372 | 2.4367 | O6 | 2.4018 | 1.4354 | 2.9329 | 2.6613 | 3.3405 | | 2.7908 | 0.9688 | 1.9732 | 2.0896 | 2.0905 | 3.2367 | 3.9617 | O7 | 2.4630 | 3.1147 | 1.4160 | 2.6588 | 3.3858 | 2.7908 | | 3.6115 | 0.9738 | 4.0947 | 3.5274 | 2.0918 | 2.0208 | H8 | 3.2439 | 1.9712 | 3.7690 | 3.5725 | 4.0719 | 0.9688 | 3.6115 | | 2.7229 | 2.3839 | 2.2942 | 3.8783 | 4.8343 | H9 | 2.5022 | 2.6555 | 1.9251 | 2.7143 | 3.5469 | 1.9732 | 0.9738 | 2.7229 | | 3.6240 | 3.1115 | 2.4204 | 2.8049 | H10 | 2.1696 | 1.1005 | 3.5048 | 2.4921 | 2.4585 | 2.0896 | 4.0947 | 2.3839 | 3.6240 | | 1.7793 | 3.7632 | 4.3143 | H11 | 2.1607 | 1.1018 | 2.8071 | 3.0661 | 2.4716 | 2.0905 | 3.5274 | 2.2942 | 3.1115 | 1.7793 | | 2.5488 | 3.7522 | H12 | 2.1648 | 2.7520 | 1.1064 | 3.0664 | 2.5372 | 3.2367 | 2.0918 | 3.8783 | 2.4204 | 3.7632 | 2.5488 | | 1.7688 | H13 | 2.1657 | 3.4875 | 1.0960 | 2.5337 | 2.4367 | 3.9617 | 2.0208 | 4.8343 | 2.8049 | 4.3143 | 3.7522 | 1.7688 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
108.423 |
|
C1 |
C2 |
H10 |
110.428 |
C1 |
C2 |
H11 |
109.645 |
|
C1 |
C3 |
O7 |
113.129 |
C1 |
C3 |
H12 |
109.039 |
|
C1 |
C3 |
H13 |
109.716 |
C2 |
C1 |
C3 |
113.285 |
|
C2 |
C1 |
H4 |
109.431 |
C2 |
C1 |
H5 |
107.902 |
|
C2 |
O6 |
H8 |
108.586 |
C3 |
C1 |
H4 |
108.907 |
|
C3 |
C1 |
H5 |
109.682 |
C3 |
O7 |
H9 |
105.839 |
|
H4 |
C1 |
H5 |
107.472 |
O6 |
C2 |
H10 |
110.283 |
|
O6 |
C2 |
H11 |
110.273 |
O7 |
C3 |
H12 |
111.461 |
|
O7 |
C3 |
H13 |
106.417 |
H10 |
C2 |
H11 |
107.789 |
|
H12 |
C3 |
H13 |
106.858 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.297 |
|
|
|
2 |
C |
-0.038 |
|
|
|
3 |
C |
-0.012 |
|
|
|
4 |
H |
0.160 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
O |
-0.626 |
|
|
|
7 |
O |
-0.639 |
|
|
|
8 |
H |
0.402 |
|
|
|
9 |
H |
0.414 |
|
|
|
10 |
H |
0.132 |
|
|
|
11 |
H |
0.127 |
|
|
|
12 |
H |
0.105 |
|
|
|
13 |
H |
0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.090 |
1.297 |
1.257 |
3.579 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
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> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |
Jump to
S1C1
Energy calculated at G3B3
| hartrees |
Energy at 0K | -269.365387 |
Energy at 298.15K | -269.358285 |
Nuclear repulsion energy | |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/6-31G*
Geometric Data calculated at B3LYP/6-31G*
Point Group is C1
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability