Jump to
S1C2
Energy calculated at HSEh1PBE/STO-3G
| hartrees |
Energy at 0K | -187.982436 |
Energy at 298.15K | |
HF Energy | -187.982436 |
Nuclear repulsion energy | 86.881735 |
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 HSEh1PBE/STO-3G
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 |
3348 |
2957 |
6.14 |
88.31 |
0.13 |
0.23 |
2 |
A1 |
2449 |
2163 |
375.30 |
24.52 |
0.33 |
0.49 |
3 |
A1 |
1886 |
1665 |
5.73 |
1.39 |
0.75 |
0.85 |
4 |
A1 |
1610 |
1422 |
0.58 |
23.74 |
0.68 |
0.81 |
5 |
A1 |
966 |
853 |
0.52 |
25.47 |
0.31 |
0.47 |
6 |
B1 |
1031 |
910 |
13.51 |
0.00 |
0.75 |
0.86 |
7 |
B1 |
631 |
557 |
7.30 |
2.69 |
0.75 |
0.86 |
8 |
B1 |
231 |
204 |
0.00 |
1.86 |
0.75 |
0.86 |
9 |
B2 |
3477 |
3071 |
0.10 |
69.32 |
0.75 |
0.86 |
10 |
B2 |
1141 |
1008 |
0.82 |
0.00 |
0.75 |
0.86 |
11 |
B2 |
378 |
333 |
8.27 |
0.61 |
0.75 |
0.86 |
12 |
B2 |
64i |
57i |
10.11 |
0.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8540.9 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 7542.5 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 HSEh1PBE/STO-3G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.891 |
C2 |
0.000 |
0.000 |
-0.572 |
C3 |
0.000 |
0.000 |
0.711 |
O4 |
0.000 |
0.000 |
1.937 |
H5 |
0.000 |
0.928 |
-2.490 |
H6 |
0.000 |
-0.928 |
-2.490 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 | | 1.3190 | 2.6020 | 3.8279 | 1.1048 | 1.1048 |
C2 | 1.3190 | | 1.2830 | 2.5089 | 2.1310 | 2.1310 | C3 | 2.6020 | 1.2830 | | 1.2259 | 3.3331 | 3.3331 | O4 | 3.8279 | 2.5089 | 1.2259 | | 4.5234 | 4.5234 | H5 | 1.1048 | 2.1310 | 3.3331 | 4.5234 | | 1.8565 | H6 | 1.1048 | 2.1310 | 3.3331 | 4.5234 | 1.8565 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
180.000 |
|
C2 |
C1 |
H5 |
122.842 |
C2 |
C1 |
H6 |
122.842 |
|
C2 |
C3 |
O4 |
180.000 |
H5 |
C1 |
H6 |
114.316 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.120 |
|
|
|
2 |
C |
-0.091 |
|
|
|
3 |
C |
0.135 |
|
|
|
4 |
O |
-0.118 |
|
|
|
5 |
H |
0.097 |
|
|
|
6 |
H |
0.097 |
|
|
|
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 |
-1.492 |
1.492 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.276 |
0.000 |
0.000 |
y |
0.000 |
-20.294 |
0.000 |
z |
0.000 |
0.000 |
-19.851 |
|
Traceless |
| x | y | z |
x |
-0.203 |
0.000 |
0.000 |
y |
0.000 |
-0.231 |
0.000 |
z |
0.000 |
0.000 |
0.434 |
|
Polar |
3z2-r2 | 0.868 |
x2-y2 | 0.018 |
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 |
0.642 |
0.000 |
0.000 |
y |
0.000 |
1.122 |
0.000 |
z |
0.000 |
0.000 |
7.250 |
<r2> (average value of r
2) Å
2
<r2> |
83.170 |
(<r2>)1/2 |
9.120 |
Jump to
S1C1
Energy calculated at HSEh1PBE/STO-3G
| hartrees |
Energy at 0K | -187.982492 |
Energy at 298.15K | |
HF Energy | -187.982492 |
Nuclear repulsion energy | 86.901909 |
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 HSEh1PBE/STO-3G
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' |
3484 |
3077 |
0.26 |
67.91 |
0.73 |
0.84 |
2 |
A' |
3351 |
2960 |
6.93 |
83.29 |
0.13 |
0.23 |
3 |
A' |
2409 |
2127 |
359.69 |
25.78 |
0.33 |
0.50 |
4 |
A' |
1881 |
1661 |
8.79 |
1.21 |
0.69 |
0.82 |
5 |
A' |
1607 |
1419 |
0.96 |
23.78 |
0.68 |
0.81 |
6 |
A' |
1136 |
1004 |
3.05 |
0.47 |
0.15 |
0.26 |
7 |
A' |
970 |
857 |
0.28 |
23.93 |
0.28 |
0.44 |
8 |
A' |
388 |
342 |
8.19 |
0.98 |
0.64 |
0.78 |
9 |
A' |
88 |
77 |
10.38 |
1.30 |
0.75 |
0.86 |
10 |
A" |
1029 |
909 |
13.92 |
0.05 |
0.75 |
0.86 |
11 |
A" |
655 |
578 |
6.03 |
3.10 |
0.75 |
0.86 |
12 |
A" |
240 |
212 |
0.18 |
2.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8618.5 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 7611.0 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 HSEh1PBE/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.535 |
-1.802 |
0.000 |
C2 |
0.000 |
-0.594 |
0.000 |
C3 |
-0.159 |
0.687 |
0.000 |
O4 |
-0.476 |
1.870 |
0.000 |
H5 |
1.626 |
-1.981 |
0.000 |
H6 |
-0.078 |
-2.720 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 | | 1.3214 | 2.5840 | 3.8085 | 1.1052 | 1.1035 |
C2 | 1.3214 | | 1.2907 | 2.5092 | 2.1370 | 2.1274 | C3 | 2.5840 | 1.2907 | | 1.2245 | 3.2098 | 3.4079 | O4 | 3.8085 | 2.5092 | 1.2245 | | 4.3868 | 4.6070 | H5 | 1.1052 | 2.1370 | 3.2098 | 4.3868 | | 1.8567 | H6 | 1.1035 | 2.1274 | 3.4079 | 4.6070 | 1.8567 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
163.181 |
|
C2 |
C1 |
H5 |
123.200 |
C2 |
C1 |
H6 |
122.388 |
|
C2 |
C3 |
O4 |
172.076 |
H5 |
C1 |
H6 |
114.412 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.123 |
|
|
|
2 |
C |
-0.093 |
|
|
|
3 |
C |
0.137 |
|
|
|
4 |
O |
-0.117 |
|
|
|
5 |
H |
0.096 |
|
|
|
6 |
H |
0.099 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.668 |
-1.304 |
0.000 |
1.465 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.180 |
-0.393 |
0.000 |
y |
-0.393 |
-20.036 |
0.000 |
z |
0.000 |
0.000 |
-20.290 |
|
Traceless |
| x | y | z |
x |
-0.017 |
-0.393 |
0.000 |
y |
-0.393 |
0.199 |
0.000 |
z |
0.000 |
0.000 |
-0.182 |
|
Polar |
3z2-r2 | -0.364 |
x2-y2 | -0.144 |
xy | -0.393 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.565 |
-1.440 |
0.000 |
y |
-1.440 |
6.801 |
0.000 |
z |
0.000 |
0.000 |
0.657 |
<r2> (average value of r
2) Å
2
<r2> |
82.652 |
(<r2>)1/2 |
9.091 |