Jump to
S1C2
Energy calculated at PBE1PBE/aug-cc-pVDZ
| hartrees |
Energy at 0K | -190.457610 |
Energy at 298.15K | |
HF Energy | -190.457610 |
Nuclear repulsion energy | 88.164385 |
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 PBE1PBE/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 |
3099 |
2980 |
29.39 |
232.04 |
0.10 |
0.19 |
2 |
A1 |
2351 |
2261 |
1005.58 |
48.42 |
0.51 |
0.68 |
3 |
A1 |
1815 |
1745 |
41.48 |
2.44 |
0.44 |
0.61 |
4 |
A1 |
1461 |
1405 |
1.94 |
11.55 |
0.55 |
0.71 |
5 |
A1 |
938 |
902 |
6.43 |
52.00 |
0.16 |
0.28 |
6 |
B1 |
1026 |
987 |
24.81 |
1.53 |
0.75 |
0.86 |
7 |
B1 |
631 |
606 |
18.43 |
0.18 |
0.75 |
0.86 |
8 |
B1 |
205 |
198 |
0.63 |
2.03 |
0.75 |
0.86 |
9 |
B2 |
3180 |
3058 |
5.43 |
142.04 |
0.75 |
0.86 |
10 |
B2 |
1046 |
1006 |
2.08 |
0.00 |
0.75 |
0.86 |
11 |
B2 |
445 |
428 |
6.70 |
2.87 |
0.75 |
0.86 |
12 |
B2 |
170i |
163i |
15.75 |
0.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8013.5 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7705.7 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 PBE1PBE/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.878 |
C2 |
0.000 |
0.000 |
-0.558 |
C3 |
0.000 |
0.000 |
0.724 |
O4 |
0.000 |
0.000 |
1.900 |
H5 |
0.000 |
0.930 |
-2.459 |
H6 |
0.000 |
-0.930 |
-2.459 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 | | 1.3204 | 2.6021 | 3.7780 | 1.0963 | 1.0963 |
C2 | 1.3204 | | 1.2817 | 2.4576 | 2.1164 | 2.1164 | C3 | 2.6021 | 1.2817 | | 1.1759 | 3.3159 | 3.3159 | O4 | 3.7780 | 2.4576 | 1.1759 | | 4.4568 | 4.4568 | H5 | 1.0963 | 2.1164 | 3.3159 | 4.4568 | | 1.8597 | H6 | 1.0963 | 2.1164 | 3.3159 | 4.4568 | 1.8597 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
180.000 |
|
C2 |
C1 |
H5 |
121.989 |
C2 |
C1 |
H6 |
121.989 |
|
C2 |
C3 |
O4 |
180.000 |
H5 |
C1 |
H6 |
116.023 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.360 |
|
|
|
2 |
C |
0.308 |
|
|
|
3 |
C |
0.320 |
|
|
|
4 |
O |
-0.430 |
|
|
|
5 |
H |
-0.279 |
|
|
|
6 |
H |
-0.279 |
|
|
|
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 |
-2.828 |
2.828 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.848 |
0.000 |
0.000 |
y |
0.000 |
-22.615 |
0.000 |
z |
0.000 |
0.000 |
-21.933 |
|
Traceless |
| x | y | z |
x |
-0.574 |
0.000 |
0.000 |
y |
0.000 |
-0.224 |
0.000 |
z |
0.000 |
0.000 |
0.798 |
|
Polar |
3z2-r2 | 1.597 |
x2-y2 | -0.233 |
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 |
3.690 |
0.000 |
0.000 |
y |
0.000 |
4.188 |
0.000 |
z |
0.000 |
0.000 |
11.312 |
<r2> (average value of r
2) Å
2
<r2> |
82.904 |
(<r2>)1/2 |
9.105 |
Jump to
S1C1
Energy calculated at PBE1PBE/aug-cc-pVDZ
| hartrees |
Energy at 0K | -190.459005 |
Energy at 298.15K | |
HF Energy | -190.459005 |
Nuclear repulsion energy | 88.444463 |
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 PBE1PBE/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' |
3198 |
3075 |
4.94 |
117.38 |
0.72 |
0.83 |
2 |
A' |
3110 |
2991 |
27.39 |
181.81 |
0.11 |
0.19 |
3 |
A' |
2249 |
2162 |
1018.25 |
54.86 |
0.53 |
0.70 |
4 |
A' |
1781 |
1713 |
10.07 |
6.33 |
0.18 |
0.30 |
5 |
A' |
1464 |
1408 |
1.15 |
11.82 |
0.60 |
0.75 |
6 |
A' |
1060 |
1020 |
21.43 |
4.92 |
0.02 |
0.04 |
7 |
A' |
962 |
925 |
3.27 |
41.75 |
0.11 |
0.20 |
8 |
A' |
507 |
488 |
12.39 |
4.50 |
0.75 |
0.86 |
9 |
A' |
167 |
160 |
23.39 |
5.88 |
0.72 |
0.84 |
10 |
A" |
1033 |
993 |
24.68 |
1.75 |
0.75 |
0.86 |
11 |
A" |
702 |
675 |
12.07 |
0.33 |
0.75 |
0.86 |
12 |
A" |
270 |
260 |
1.58 |
2.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8251.5 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7934.7 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 PBE1PBE/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.018 |
-1.512 |
0.000 |
C2 |
0.000 |
-0.657 |
0.000 |
C3 |
-0.347 |
0.602 |
0.000 |
O4 |
-0.868 |
1.649 |
0.000 |
H5 |
2.065 |
-1.187 |
0.000 |
H6 |
0.850 |
-2.594 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 | | 1.3293 | 2.5164 | 3.6807 | 1.0962 | 1.0944 |
C2 | 1.3293 | | 1.3061 | 2.4639 | 2.1318 | 2.1148 | C3 | 2.5164 | 1.3061 | | 1.1693 | 3.0029 | 3.4123 | O4 | 3.6807 | 2.4639 | 1.1693 | | 4.0796 | 4.5770 | H5 | 1.0962 | 2.1318 | 3.0029 | 4.0796 | | 1.8584 | H6 | 1.0944 | 2.1148 | 3.4123 | 4.5770 | 1.8584 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
145.428 |
|
C2 |
C1 |
H5 |
122.728 |
C2 |
C1 |
H6 |
121.206 |
|
C2 |
C3 |
O4 |
168.944 |
H5 |
C1 |
H6 |
116.066 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.319 |
|
|
|
2 |
C |
0.467 |
|
|
|
3 |
C |
0.262 |
|
|
|
4 |
O |
-0.382 |
|
|
|
5 |
H |
-0.354 |
|
|
|
6 |
H |
-0.312 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.906 |
-1.622 |
0.000 |
2.503 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.002 |
-0.924 |
0.000 |
y |
-0.924 |
-22.922 |
0.000 |
z |
0.000 |
0.000 |
-23.016 |
|
Traceless |
| x | y | z |
x |
0.967 |
-0.924 |
0.000 |
y |
-0.924 |
-0.413 |
0.000 |
z |
0.000 |
0.000 |
-0.554 |
|
Polar |
3z2-r2 | -1.108 |
x2-y2 | 0.920 |
xy | -0.924 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.101 |
-2.674 |
0.000 |
y |
-2.674 |
9.262 |
0.000 |
z |
0.000 |
0.000 |
3.792 |
<r2> (average value of r
2) Å
2
<r2> |
80.463 |
(<r2>)1/2 |
8.970 |