Jump to
S1C2
Energy calculated at M06-2X/3-21G*
| hartrees |
Energy at 0K | -936.487151 |
Energy at 298.15K | -936.489070 |
HF Energy | -936.487151 |
Nuclear repulsion energy | 226.676445 |
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 M06-2X/3-21G*
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 |
1800 |
1705 |
492.69 |
|
|
|
2 |
A1 |
913 |
865 |
93.65 |
|
|
|
3 |
A1 |
729 |
690 |
13.80 |
|
|
|
4 |
A1 |
454 |
430 |
65.33 |
|
|
|
5 |
B1 |
811 |
768 |
25.63 |
|
|
|
6 |
B1 |
130 |
123 |
35.02 |
|
|
|
7 |
B2 |
996 |
943 |
530.37 |
|
|
|
8 |
B2 |
671 |
636 |
0.49 |
|
|
|
9 |
B2 |
421 |
398 |
6.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3462.4 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3279.6 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 M06-2X/3-21G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.094 |
O2 |
0.000 |
0.000 |
-2.316 |
Ca3 |
0.000 |
0.000 |
1.500 |
O4 |
0.000 |
1.154 |
-0.307 |
O5 |
0.000 |
-1.154 |
-0.307 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
Ca3 |
O4 |
O5 |
C1 | | 1.2225 | 2.5941 | 1.3967 | 1.3967 |
O2 | 1.2225 | | 3.8166 | 2.3169 | 2.3169 | Ca3 | 2.5941 | 3.8166 | | 2.1447 | 2.1447 | O4 | 1.3967 | 2.3169 | 2.1447 | | 2.3084 | O5 | 1.3967 | 2.3169 | 2.1447 | 2.3084 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
Ca3 |
180.000 |
|
O2 |
C1 |
O4 |
124.271 |
O2 |
C1 |
O5 |
124.271 |
|
Ca3 |
C1 |
O4 |
55.729 |
Ca3 |
C1 |
O5 |
55.729 |
|
O4 |
C1 |
O5 |
111.459 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.724 |
|
|
|
2 |
O |
-0.536 |
|
|
|
3 |
Ca |
1.066 |
|
|
|
4 |
O |
-0.627 |
|
|
|
5 |
O |
-0.627 |
|
|
|
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 |
15.382 |
15.382 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.471 |
0.000 |
0.000 |
y |
0.000 |
-45.558 |
0.000 |
z |
0.000 |
0.000 |
-24.337 |
|
Traceless |
| x | y | z |
x |
1.477 |
0.000 |
0.000 |
y |
0.000 |
-16.654 |
0.000 |
z |
0.000 |
0.000 |
15.177 |
|
Polar |
3z2-r2 | 30.354 |
x2-y2 | 12.087 |
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 |
3.710 |
0.000 |
0.000 |
y |
0.000 |
4.684 |
0.000 |
z |
0.000 |
0.000 |
8.590 |
<r2> (average value of r
2) Å
2
<r2> |
139.465 |
(<r2>)1/2 |
11.810 |
Jump to
S1C1
Energy calculated at M06-2X/3-21G*
| hartrees |
Energy at 0K | -936.487151 |
Energy at 298.15K | -936.489068 |
HF Energy | -936.487151 |
Nuclear repulsion energy | 226.671979 |
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 M06-2X/3-21G*
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' |
1803 |
1708 |
493.11 |
|
|
|
2 |
A' |
995 |
943 |
530.19 |
|
|
|
3 |
A' |
913 |
865 |
94.11 |
|
|
|
4 |
A' |
729 |
690 |
13.75 |
|
|
|
5 |
A' |
671 |
635 |
0.51 |
|
|
|
6 |
A' |
454 |
430 |
65.31 |
|
|
|
7 |
A' |
420 |
398 |
6.66 |
|
|
|
8 |
A" |
810 |
768 |
25.66 |
|
|
|
9 |
A" |
130 |
123 |
35.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3462.3 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3279.5 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 M06-2X/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
1.094 |
0.000 |
O2 |
0.001 |
2.316 |
0.000 |
Ca3 |
-0.001 |
-1.500 |
0.000 |
O4 |
-1.154 |
0.308 |
0.000 |
O5 |
1.155 |
0.306 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
Ca3 |
O4 |
O5 |
C1 | | 1.2221 | 2.5943 | 1.3963 | 1.3975 |
O2 | 1.2221 | | 3.8164 | 2.3167 | 2.3169 | Ca3 | 2.5943 | 3.8164 | | 2.1449 | 2.1447 | O4 | 1.3963 | 2.3167 | 2.1449 | | 2.3088 | O5 | 1.3975 | 2.3169 | 2.1447 | 2.3088 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
Ca3 |
179.954 |
|
O2 |
C1 |
O4 |
124.313 |
O2 |
C1 |
O5 |
124.230 |
|
Ca3 |
C1 |
O4 |
55.733 |
Ca3 |
C1 |
O5 |
55.724 |
|
O4 |
C1 |
O5 |
111.457 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.724 |
|
|
|
2 |
O |
-0.535 |
|
|
|
3 |
Ca |
1.066 |
|
|
|
4 |
O |
-0.627 |
|
|
|
5 |
O |
-0.627 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.015 |
-15.377 |
0.000 |
15.377 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.562 |
0.011 |
0.000 |
y |
0.011 |
-24.330 |
0.000 |
z |
0.000 |
0.000 |
-33.472 |
|
Traceless |
| x | y | z |
x |
-16.661 |
0.011 |
0.000 |
y |
0.011 |
15.187 |
0.000 |
z |
0.000 |
0.000 |
1.474 |
|
Polar |
3z2-r2 | 2.948 |
x2-y2 | -21.232 |
xy | 0.011 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.686 |
0.002 |
0.000 |
y |
0.002 |
8.589 |
-0.000 |
z |
0.000 |
-0.000 |
3.715 |
<r2> (average value of r
2) Å
2
<r2> |
139.464 |
(<r2>)1/2 |
11.809 |