Jump to
S1C2
Energy calculated at B3LYPultrafine/6-31G*
| hartrees |
Energy at 0K | -190.655663 |
Energy at 298.15K | |
HF Energy | -190.655663 |
Nuclear repulsion energy | 88.102078 |
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 B3LYPultrafine/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 |
A1 |
3092 |
2962 |
30.97 |
194.91 |
0.11 |
0.20 |
2 |
A1 |
2339 |
2241 |
846.15 |
28.14 |
0.35 |
0.52 |
3 |
A1 |
1808 |
1732 |
24.69 |
1.15 |
0.46 |
0.63 |
4 |
A1 |
1507 |
1443 |
5.96 |
18.34 |
0.52 |
0.69 |
5 |
A1 |
937 |
898 |
6.88 |
39.27 |
0.28 |
0.44 |
6 |
B1 |
1012 |
970 |
22.37 |
0.07 |
0.75 |
0.86 |
7 |
B1 |
651 |
624 |
19.81 |
2.31 |
0.75 |
0.86 |
8 |
B1 |
241 |
231 |
0.00 |
4.65 |
0.75 |
0.86 |
9 |
B2 |
3155 |
3022 |
15.98 |
131.35 |
0.75 |
0.86 |
10 |
B2 |
1078 |
1033 |
1.29 |
0.39 |
0.75 |
0.86 |
11 |
B2 |
442 |
423 |
14.66 |
1.86 |
0.75 |
0.86 |
12 |
B2 |
64i |
61i |
13.88 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8098.6 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 7758.5 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 B3LYPultrafine/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.877 |
C2 |
0.000 |
0.000 |
-0.559 |
C3 |
0.000 |
0.000 |
0.720 |
O4 |
0.000 |
0.000 |
1.903 |
H5 |
0.000 |
0.923 |
-2.462 |
H6 |
0.000 |
-0.923 |
-2.462 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 | | 1.3188 | 2.5971 | 3.7803 | 1.0930 | 1.0930 |
C2 | 1.3188 | | 1.2783 | 2.4615 | 2.1158 | 2.1158 | C3 | 2.5971 | 1.2783 | | 1.1832 | 3.3132 | 3.3132 | O4 | 3.7803 | 2.4615 | 1.1832 | | 4.4617 | 4.4617 | H5 | 1.0930 | 2.1158 | 3.3132 | 4.4617 | | 1.8468 | H6 | 1.0930 | 2.1158 | 3.3132 | 4.4617 | 1.8468 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
180.000 |
|
C2 |
C1 |
H5 |
122.350 |
C2 |
C1 |
H6 |
122.350 |
|
C2 |
C3 |
O4 |
180.000 |
H5 |
C1 |
H6 |
115.300 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.442 |
|
|
|
2 |
C |
0.334 |
|
|
|
3 |
C |
0.140 |
|
|
|
4 |
O |
-0.392 |
|
|
|
5 |
H |
0.180 |
|
|
|
6 |
H |
0.180 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.701 |
2.701 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.098 |
0.000 |
0.000 |
y |
0.000 |
-21.962 |
0.000 |
z |
0.000 |
0.000 |
-21.656 |
|
Traceless |
| x | y | z |
x |
-0.288 |
0.000 |
0.000 |
y |
0.000 |
-0.086 |
0.000 |
z |
0.000 |
0.000 |
0.374 |
|
Polar |
3z2-r2 | 0.748 |
x2-y2 | -0.135 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.854 |
0.000 |
0.000 |
y |
0.000 |
2.729 |
0.000 |
z |
0.000 |
0.000 |
10.163 |
<r2> (average value of r
2) Å
2
<r2> |
82.607 |
(<r2>)1/2 |
9.089 |
Jump to
S1C1
Energy calculated at B3LYPultrafine/6-31G*
| hartrees |
Energy at 0K | -190.656070 |
Energy at 298.15K | |
HF Energy | -190.656070 |
Nuclear repulsion energy | 88.251236 |
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 B3LYPultrafine/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' |
3172 |
3039 |
15.37 |
123.63 |
0.67 |
0.80 |
2 |
A' |
3101 |
2970 |
29.35 |
157.52 |
0.12 |
0.22 |
3 |
A' |
2254 |
2159 |
846.96 |
33.27 |
0.37 |
0.54 |
4 |
A' |
1785 |
1710 |
9.67 |
1.00 |
0.71 |
0.83 |
5 |
A' |
1510 |
1447 |
2.48 |
19.70 |
0.55 |
0.71 |
6 |
A' |
1079 |
1034 |
12.77 |
4.14 |
0.20 |
0.33 |
7 |
A' |
955 |
915 |
3.79 |
33.02 |
0.22 |
0.36 |
8 |
A' |
478 |
458 |
14.30 |
4.04 |
0.61 |
0.76 |
9 |
A' |
139 |
133 |
18.90 |
5.32 |
0.75 |
0.86 |
10 |
A" |
1018 |
975 |
21.86 |
0.17 |
0.75 |
0.86 |
11 |
A" |
689 |
660 |
15.39 |
2.81 |
0.75 |
0.86 |
12 |
A" |
265 |
254 |
1.96 |
6.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8221.4 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 7876.1 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 B3LYPultrafine/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.913 |
-1.595 |
0.000 |
C2 |
0.000 |
-0.633 |
0.000 |
C3 |
-0.304 |
0.629 |
0.000 |
O4 |
-0.784 |
1.705 |
0.000 |
H5 |
1.989 |
-1.401 |
0.000 |
H6 |
0.630 |
-2.649 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 | | 1.3266 | 2.5360 | 3.7114 | 1.0931 | 1.0910 |
C2 | 1.3266 | | 1.2985 | 2.4663 | 2.1317 | 2.1121 | C3 | 2.5360 | 1.2985 | | 1.1781 | 3.0624 | 3.4088 | O4 | 3.7114 | 2.4663 | 1.1781 | | 4.1635 | 4.5781 | H5 | 1.0931 | 2.1317 | 3.0624 | 4.1635 | | 1.8451 | H6 | 1.0910 | 2.1121 | 3.4088 | 4.5781 | 1.8451 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
150.054 |
|
C2 |
C1 |
H5 |
123.233 |
C2 |
C1 |
H6 |
121.466 |
|
C2 |
C3 |
O4 |
169.515 |
H5 |
C1 |
H6 |
115.302 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.346 |
|
|
|
2 |
C |
0.039 |
|
|
|
3 |
C |
0.327 |
|
|
|
4 |
O |
-0.371 |
|
|
|
5 |
H |
0.177 |
|
|
|
6 |
H |
0.175 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.689 |
-1.837 |
0.000 |
2.496 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.547 |
-0.718 |
0.000 |
y |
-0.718 |
-22.325 |
0.000 |
z |
0.000 |
0.000 |
-22.194 |
|
Traceless |
| x | y | z |
x |
0.712 |
-0.718 |
0.000 |
y |
-0.718 |
-0.454 |
0.000 |
z |
0.000 |
0.000 |
-0.258 |
|
Polar |
3z2-r2 | -0.516 |
x2-y2 | 0.778 |
xy | -0.718 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.408 |
-2.663 |
0.000 |
y |
-2.663 |
8.502 |
0.000 |
z |
0.000 |
0.000 |
1.907 |
<r2> (average value of r
2) Å
2
<r2> |
80.877 |
(<r2>)1/2 |
8.993 |