Jump to
S1C2
Energy calculated at B3LYP/aug-cc-pVDZ
| hartrees |
Energy at 0K | -190.682395 |
Energy at 298.15K | |
HF Energy | -190.682395 |
Nuclear repulsion energy | 87.981988 |
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/aug-cc-pVDZ
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 |
3075 |
2984 |
31.51 |
241.94 |
0.11 |
0.19 |
2 |
A1 |
2313 |
2244 |
978.13 |
47.02 |
0.52 |
0.68 |
3 |
A1 |
1783 |
1730 |
44.28 |
2.76 |
0.59 |
0.74 |
4 |
A1 |
1466 |
1422 |
3.25 |
12.12 |
0.54 |
0.70 |
5 |
A1 |
926 |
899 |
7.08 |
52.32 |
0.17 |
0.28 |
6 |
B1 |
1025 |
995 |
23.91 |
1.53 |
0.75 |
0.86 |
7 |
B1 |
617 |
599 |
17.72 |
0.16 |
0.75 |
0.86 |
8 |
B1 |
202 |
196 |
0.57 |
2.14 |
0.75 |
0.86 |
9 |
B2 |
3148 |
3055 |
7.37 |
151.77 |
0.75 |
0.86 |
10 |
B2 |
1050 |
1018 |
2.18 |
0.00 |
0.75 |
0.86 |
11 |
B2 |
429 |
416 |
6.06 |
2.93 |
0.75 |
0.86 |
12 |
B2 |
185i |
179i |
15.77 |
0.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7924.0 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 7689.4 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/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.882 |
C2 |
0.000 |
0.000 |
-0.559 |
C3 |
0.000 |
0.000 |
0.724 |
O4 |
0.000 |
0.000 |
1.904 |
H5 |
0.000 |
0.929 |
-2.465 |
H6 |
0.000 |
-0.929 |
-2.465 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 | | 1.3234 | 2.6058 | 3.7862 | 1.0964 | 1.0964 |
C2 | 1.3234 | | 1.2824 | 2.4628 | 2.1201 | 2.1201 | C3 | 2.6058 | 1.2824 | | 1.1804 | 3.3208 | 3.3208 | O4 | 3.7862 | 2.4628 | 1.1804 | | 4.4663 | 4.4663 | H5 | 1.0964 | 2.1201 | 3.3208 | 4.4663 | | 1.8578 | H6 | 1.0964 | 2.1201 | 3.3208 | 4.4663 | 1.8578 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
180.000 |
|
C2 |
C1 |
H5 |
122.086 |
C2 |
C1 |
H6 |
122.086 |
|
C2 |
C3 |
O4 |
180.000 |
H5 |
C1 |
H6 |
115.828 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.677 |
|
|
|
2 |
C |
0.211 |
|
|
|
3 |
C |
0.314 |
|
|
|
4 |
O |
-0.355 |
|
|
|
5 |
H |
-0.424 |
|
|
|
6 |
H |
-0.424 |
|
|
|
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 |
-2.867 |
2.867 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.932 |
0.000 |
0.000 |
y |
0.000 |
-22.780 |
0.000 |
z |
0.000 |
0.000 |
-22.436 |
|
Traceless |
| x | y | z |
x |
-0.324 |
0.000 |
0.000 |
y |
0.000 |
-0.096 |
0.000 |
z |
0.000 |
0.000 |
0.420 |
|
Polar |
3z2-r2 | 0.840 |
x2-y2 | -0.152 |
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 |
3.722 |
0.000 |
0.000 |
y |
0.000 |
4.230 |
0.000 |
z |
0.000 |
0.000 |
11.491 |
<r2> (average value of r
2) Å
2
<r2> |
83.336 |
(<r2>)1/2 |
9.129 |
Jump to
S1C1
Energy calculated at B3LYP/aug-cc-pVDZ
| hartrees |
Energy at 0K | -190.684043 |
Energy at 298.15K | |
HF Energy | -190.684043 |
Nuclear repulsion energy | 88.257398 |
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/aug-cc-pVDZ
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' |
3170 |
3076 |
6.34 |
122.99 |
0.71 |
0.83 |
2 |
A' |
3087 |
2996 |
29.00 |
186.23 |
0.11 |
0.20 |
3 |
A' |
2202 |
2136 |
986.43 |
54.95 |
0.54 |
0.70 |
4 |
A' |
1750 |
1698 |
10.14 |
6.01 |
0.19 |
0.33 |
5 |
A' |
1469 |
1425 |
1.29 |
12.70 |
0.58 |
0.74 |
6 |
A' |
1064 |
1032 |
21.81 |
3.86 |
0.03 |
0.06 |
7 |
A' |
949 |
921 |
3.12 |
42.72 |
0.11 |
0.19 |
8 |
A' |
498 |
483 |
12.13 |
4.77 |
0.75 |
0.86 |
9 |
A' |
175 |
170 |
22.66 |
6.23 |
0.72 |
0.84 |
10 |
A" |
1032 |
1001 |
24.00 |
1.83 |
0.75 |
0.86 |
11 |
A" |
696 |
676 |
11.27 |
0.33 |
0.75 |
0.86 |
12 |
A" |
271 |
263 |
1.76 |
2.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8181.3 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 7939.1 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 B3LYP/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.030 |
-1.507 |
0.000 |
C2 |
0.000 |
-0.661 |
0.000 |
C3 |
-0.348 |
0.601 |
0.000 |
O4 |
-0.881 |
1.646 |
0.000 |
H5 |
2.074 |
-1.173 |
0.000 |
H6 |
0.875 |
-2.590 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 | | 1.3327 | 2.5178 | 3.6864 | 1.0963 | 1.0941 |
C2 | 1.3327 | | 1.3088 | 2.4694 | 2.1365 | 2.1177 | C3 | 2.5178 | 1.3088 | | 1.1733 | 3.0019 | 3.4165 | O4 | 3.6864 | 2.4694 | 1.1733 | | 4.0836 | 4.5849 | H5 | 1.0963 | 2.1365 | 3.0019 | 4.0836 | | 1.8566 | H6 | 1.0941 | 2.1177 | 3.4165 | 4.5849 | 1.8566 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
144.781 |
|
C2 |
C1 |
H5 |
122.891 |
C2 |
C1 |
H6 |
121.209 |
|
C2 |
C3 |
O4 |
168.405 |
H5 |
C1 |
H6 |
115.900 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.580 |
|
|
|
2 |
C |
0.517 |
|
|
|
3 |
C |
0.179 |
|
|
|
4 |
O |
-0.317 |
|
|
|
5 |
H |
-0.502 |
|
|
|
6 |
H |
-0.458 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.932 |
-1.631 |
0.000 |
2.529 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.245 |
-0.816 |
0.000 |
y |
-0.816 |
-23.338 |
0.000 |
z |
0.000 |
0.000 |
-23.096 |
|
Traceless |
| x | y | z |
x |
0.972 |
-0.816 |
0.000 |
y |
-0.816 |
-0.667 |
0.000 |
z |
0.000 |
0.000 |
-0.305 |
|
Polar |
3z2-r2 | -0.609 |
x2-y2 | 1.092 |
xy | -0.816 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.228 |
-2.725 |
0.000 |
y |
-2.725 |
9.353 |
0.000 |
z |
0.000 |
0.000 |
3.833 |
<r2> (average value of r
2) Å
2
<r2> |
80.824 |
(<r2>)1/2 |
8.990 |