Jump to
S1C2
Energy calculated at HSEh1PBE/6-31G*
| hartrees |
Energy at 0K | -192.896057 |
Energy at 298.15K | -192.903254 |
HF Energy | -192.896057 |
Nuclear repulsion energy | 128.566372 |
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/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 |
3120 |
2967 |
24.31 |
|
|
|
2 |
A1 |
3061 |
2911 |
2.23 |
|
|
|
3 |
A1 |
1578 |
1500 |
0.01 |
|
|
|
4 |
A1 |
1517 |
1443 |
2.51 |
|
|
|
5 |
A1 |
1407 |
1338 |
4.31 |
|
|
|
6 |
A1 |
1084 |
1031 |
8.17 |
|
|
|
7 |
A1 |
968 |
921 |
27.66 |
|
|
|
8 |
A1 |
819 |
779 |
3.39 |
|
|
|
9 |
A2 |
3098 |
2946 |
0.00 |
|
|
|
10 |
A2 |
1251 |
1189 |
0.00 |
|
|
|
11 |
A2 |
1181 |
1123 |
0.00 |
|
|
|
12 |
A2 |
849 |
807 |
0.00 |
|
|
|
13 |
B1 |
3178 |
3022 |
30.32 |
|
|
|
14 |
B1 |
3098 |
2946 |
92.39 |
|
|
|
15 |
B1 |
1211 |
1152 |
1.05 |
|
|
|
16 |
B1 |
1164 |
1107 |
1.82 |
|
|
|
17 |
B1 |
775 |
737 |
0.34 |
|
|
|
18 |
B1 |
38 |
36 |
2.58 |
|
|
|
19 |
B2 |
3050 |
2900 |
160.34 |
|
|
|
20 |
B2 |
1545 |
1470 |
4.41 |
|
|
|
21 |
B2 |
1328 |
1263 |
0.25 |
|
|
|
22 |
B2 |
1279 |
1217 |
10.78 |
|
|
|
23 |
B2 |
1092 |
1038 |
107.75 |
|
|
|
24 |
B2 |
976 |
928 |
3.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19332.0 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 18384.7 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 HSEh1PBE/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.066 |
C2 |
0.000 |
0.000 |
-1.073 |
C3 |
0.000 |
1.028 |
0.066 |
C4 |
0.000 |
-1.028 |
0.066 |
H5 |
0.891 |
0.000 |
-1.706 |
H6 |
-0.891 |
0.000 |
-1.706 |
H7 |
0.892 |
1.665 |
0.133 |
H8 |
-0.892 |
1.665 |
0.133 |
H9 |
-0.892 |
-1.665 |
0.133 |
H10 |
0.892 |
-1.665 |
0.133 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
O1 | | 2.1393 | 1.4345 | 1.4345 | 2.9113 | 2.9113 | 2.1066 | 2.1066 | 2.1066 | 2.1066 |
C2 | 2.1393 | | 1.5347 | 1.5347 | 1.0923 | 1.0923 | 2.2409 | 2.2409 | 2.2409 | 2.2409 | C3 | 1.4345 | 1.5347 | | 2.0569 | 2.2337 | 2.2337 | 1.0978 | 1.0978 | 2.8378 | 2.8378 | C4 | 1.4345 | 1.5347 | 2.0569 | | 2.2337 | 2.2337 | 2.8378 | 2.8378 | 1.0978 | 1.0978 | H5 | 2.9113 | 1.0923 | 2.2337 | 2.2337 | | 1.7813 | 2.4802 | 3.0544 | 3.0544 | 2.4802 | H6 | 2.9113 | 1.0923 | 2.2337 | 2.2337 | 1.7813 | | 3.0544 | 2.4802 | 2.4802 | 3.0544 | H7 | 2.1066 | 2.2409 | 1.0978 | 2.8378 | 2.4802 | 3.0544 | | 1.7842 | 3.7773 | 3.3293 | H8 | 2.1066 | 2.2409 | 1.0978 | 2.8378 | 3.0544 | 2.4802 | 1.7842 | | 3.3293 | 3.7773 | H9 | 2.1066 | 2.2409 | 2.8378 | 1.0978 | 3.0544 | 2.4802 | 3.7773 | 3.3293 | | 1.7842 | H10 | 2.1066 | 2.2409 | 2.8378 | 1.0978 | 2.4802 | 3.0544 | 3.3293 | 3.7773 | 1.7842 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C3 |
C2 |
92.125 |
|
O1 |
C3 |
H7 |
111.899 |
O1 |
C3 |
H8 |
111.899 |
|
O1 |
C4 |
C2 |
92.125 |
O1 |
C4 |
H9 |
111.899 |
|
O1 |
C4 |
H10 |
111.899 |
C2 |
C3 |
H7 |
115.698 |
|
C2 |
C3 |
H8 |
115.698 |
C2 |
C4 |
H9 |
115.698 |
|
C2 |
C4 |
H10 |
115.698 |
C3 |
O1 |
C4 |
91.599 |
|
C3 |
C2 |
C4 |
84.151 |
C3 |
C2 |
H5 |
115.451 |
|
C3 |
C2 |
H6 |
115.451 |
C4 |
C2 |
H5 |
115.451 |
|
C4 |
C2 |
H6 |
115.451 |
H5 |
C2 |
H6 |
109.245 |
|
H7 |
C3 |
H8 |
108.712 |
H9 |
C4 |
H10 |
108.712 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.499 |
|
|
|
2 |
C |
-0.426 |
|
|
|
3 |
C |
-0.042 |
|
|
|
4 |
C |
-0.042 |
|
|
|
5 |
H |
0.183 |
|
|
|
6 |
H |
0.183 |
|
|
|
7 |
H |
0.161 |
|
|
|
8 |
H |
0.161 |
|
|
|
9 |
H |
0.161 |
|
|
|
10 |
H |
0.161 |
|
|
|
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 |
-1.977 |
1.977 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.929 |
0.000 |
0.000 |
y |
0.000 |
-22.688 |
0.000 |
z |
0.000 |
0.000 |
-27.363 |
|
Traceless |
| x | y | z |
x |
1.097 |
0.000 |
0.000 |
y |
0.000 |
2.958 |
0.000 |
z |
0.000 |
0.000 |
-4.055 |
|
Polar |
3z2-r2 | -8.110 |
x2-y2 | -1.241 |
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 |
4.636 |
0.000 |
0.000 |
y |
0.000 |
5.538 |
0.000 |
z |
0.000 |
0.000 |
4.431 |
<r2> (average value of r
2) Å
2
<r2> |
65.892 |
(<r2>)1/2 |
8.117 |
Jump to
S1C1
Energy calculated at HSEh1PBE/6-31G*
| hartrees |
Energy at 0K | -192.896057 |
Energy at 298.15K | -192.903254 |
HF Energy | -192.896057 |
Nuclear repulsion energy | 128.566374 |
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/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' |
3178 |
3022 |
30.39 |
|
|
|
2 |
A' |
3120 |
2967 |
24.31 |
|
|
|
3 |
A' |
3098 |
2946 |
92.30 |
|
|
|
4 |
A' |
3061 |
2911 |
2.23 |
|
|
|
5 |
A' |
1578 |
1500 |
0.01 |
|
|
|
6 |
A' |
1517 |
1443 |
2.51 |
|
|
|
7 |
A' |
1407 |
1338 |
4.31 |
|
|
|
8 |
A' |
1211 |
1152 |
1.05 |
|
|
|
9 |
A' |
1164 |
1107 |
1.82 |
|
|
|
10 |
A' |
1084 |
1031 |
8.16 |
|
|
|
11 |
A' |
968 |
921 |
27.67 |
|
|
|
12 |
A' |
819 |
779 |
3.39 |
|
|
|
13 |
A' |
775 |
737 |
0.34 |
|
|
|
14 |
A' |
37 |
36 |
2.58 |
|
|
|
15 |
A" |
3098 |
2946 |
0.00 |
|
|
|
16 |
A" |
3050 |
2900 |
160.31 |
|
|
|
17 |
A" |
1545 |
1470 |
4.40 |
|
|
|
18 |
A" |
1328 |
1263 |
0.25 |
|
|
|
19 |
A" |
1279 |
1217 |
10.78 |
|
|
|
20 |
A" |
1251 |
1189 |
0.00 |
|
|
|
21 |
A" |
1181 |
1123 |
0.00 |
|
|
|
22 |
A" |
1092 |
1038 |
107.74 |
|
|
|
23 |
A" |
976 |
928 |
3.96 |
|
|
|
24 |
A" |
849 |
807 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19332.0 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 18384.8 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/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-0.000 |
-1.066 |
0.000 |
C2 |
0.000 |
1.073 |
0.000 |
C3 |
0.000 |
-0.066 |
1.028 |
C4 |
0.000 |
-0.066 |
-1.028 |
H5 |
0.891 |
1.706 |
0.000 |
H6 |
-0.891 |
1.706 |
0.000 |
H7 |
0.892 |
-0.133 |
1.664 |
H8 |
-0.892 |
-0.133 |
1.665 |
H9 |
0.892 |
-0.133 |
-1.664 |
H10 |
-0.892 |
-0.133 |
-1.665 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
O1 | | 2.1393 | 1.4346 | 1.4346 | 2.9117 | 2.9111 | 2.1066 | 2.1066 | 2.1066 | 2.1066 |
C2 | 2.1393 | | 1.5347 | 1.5347 | 1.0923 | 1.0923 | 2.2408 | 2.2409 | 2.2408 | 2.2409 | C3 | 1.4346 | 1.5347 | | 2.0568 | 2.2338 | 2.2336 | 1.0978 | 1.0978 | 2.8375 | 2.8379 | C4 | 1.4346 | 1.5347 | 2.0568 | | 2.2338 | 2.2336 | 2.8375 | 2.8379 | 1.0978 | 1.0978 | H5 | 2.9117 | 1.0923 | 2.2338 | 2.2338 | | 1.7812 | 2.4803 | 3.0543 | 2.4803 | 3.0543 | H6 | 2.9111 | 1.0923 | 2.2336 | 2.2336 | 1.7812 | | 3.0545 | 2.4800 | 3.0545 | 2.4800 | H7 | 2.1066 | 2.2408 | 1.0978 | 2.8375 | 2.4803 | 3.0545 | | 1.7843 | 3.3286 | 3.7772 | H8 | 2.1066 | 2.2409 | 1.0978 | 2.8379 | 3.0543 | 2.4800 | 1.7843 | | 3.7772 | 3.3297 | H9 | 2.1066 | 2.2408 | 2.8375 | 1.0978 | 2.4803 | 3.0545 | 3.3286 | 3.7772 | | 1.7843 | H10 | 2.1066 | 2.2409 | 2.8379 | 1.0978 | 3.0543 | 2.4800 | 3.7772 | 3.3297 | 1.7843 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C3 |
C2 |
92.127 |
|
O1 |
C3 |
H7 |
111.897 |
O1 |
C3 |
H8 |
111.898 |
|
O1 |
C4 |
C2 |
92.127 |
O1 |
C4 |
H9 |
111.897 |
|
O1 |
C4 |
H10 |
111.898 |
C2 |
C3 |
H7 |
115.693 |
|
C2 |
C3 |
H8 |
115.696 |
C2 |
C4 |
H9 |
115.693 |
|
C2 |
C4 |
H10 |
115.696 |
C3 |
O1 |
C4 |
91.597 |
|
C3 |
C2 |
C4 |
84.150 |
C3 |
C2 |
H5 |
115.461 |
|
C3 |
C2 |
H6 |
115.447 |
C4 |
C2 |
H5 |
115.461 |
|
C4 |
C2 |
H6 |
115.447 |
H5 |
C2 |
H6 |
109.237 |
|
H7 |
C3 |
H8 |
108.719 |
H9 |
C4 |
H10 |
108.719 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.499 |
|
|
|
2 |
C |
-0.426 |
|
|
|
3 |
C |
-0.042 |
|
|
|
4 |
C |
-0.042 |
|
|
|
5 |
H |
0.182 |
|
|
|
6 |
H |
0.183 |
|
|
|
7 |
H |
0.161 |
|
|
|
8 |
H |
0.161 |
|
|
|
9 |
H |
0.161 |
|
|
|
10 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.001 |
1.978 |
0.000 |
1.978 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.929 |
-0.002 |
0.000 |
y |
-0.002 |
-27.363 |
0.000 |
z |
0.000 |
0.000 |
-22.688 |
|
Traceless |
| x | y | z |
x |
1.097 |
-0.002 |
0.000 |
y |
-0.002 |
-4.055 |
0.000 |
z |
0.000 |
0.000 |
2.958 |
|
Polar |
3z2-r2 | 5.916 |
x2-y2 | 3.435 |
xy | -0.002 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.636 |
-0.000 |
0.000 |
y |
-0.000 |
4.432 |
0.000 |
z |
0.000 |
0.000 |
5.538 |
<r2> (average value of r
2) Å
2
<r2> |
65.892 |
(<r2>)1/2 |
8.117 |