Jump to
S1C2
Energy calculated at HSEh1PBE/cc-pVTZ
| hartrees |
Energy at 0K | -218.228513 |
Energy at 298.15K | -218.236351 |
HF Energy | -218.228513 |
Nuclear repulsion energy | 128.489040 |
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/cc-pVTZ
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' |
3128 |
3006 |
24.77 |
|
|
|
2 |
A' |
3056 |
2937 |
41.33 |
|
|
|
3 |
A' |
3046 |
2927 |
18.74 |
|
|
|
4 |
A' |
3034 |
2916 |
24.59 |
|
|
|
5 |
A' |
1516 |
1457 |
5.17 |
|
|
|
6 |
A' |
1502 |
1444 |
4.11 |
|
|
|
7 |
A' |
1488 |
1430 |
0.66 |
|
|
|
8 |
A' |
1427 |
1372 |
14.02 |
|
|
|
9 |
A' |
1411 |
1356 |
1.52 |
|
|
|
10 |
A' |
1332 |
1280 |
0.51 |
|
|
|
11 |
A' |
1146 |
1102 |
1.82 |
|
|
|
12 |
A' |
1086 |
1044 |
104.77 |
|
|
|
13 |
A' |
1054 |
1013 |
11.62 |
|
|
|
14 |
A' |
908 |
873 |
8.65 |
|
|
|
15 |
A' |
455 |
437 |
6.24 |
|
|
|
16 |
A' |
266 |
256 |
2.95 |
|
|
|
17 |
A" |
3119 |
2998 |
65.82 |
|
|
|
18 |
A" |
3096 |
2976 |
6.67 |
|
|
|
19 |
A" |
3072 |
2953 |
10.79 |
|
|
|
20 |
A" |
1496 |
1438 |
7.90 |
|
|
|
21 |
A" |
1317 |
1266 |
0.04 |
|
|
|
22 |
A" |
1271 |
1221 |
0.61 |
|
|
|
23 |
A" |
1192 |
1146 |
1.21 |
|
|
|
24 |
A" |
894 |
859 |
1.49 |
|
|
|
25 |
A" |
764 |
734 |
2.52 |
|
|
|
26 |
A" |
230 |
221 |
0.00 |
|
|
|
27 |
A" |
128 |
123 |
2.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21216.8 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 20391.5 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/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.126 |
-0.776 |
0.000 |
C2 |
0.000 |
0.726 |
0.000 |
C3 |
-1.455 |
1.165 |
0.000 |
F4 |
1.459 |
-1.151 |
0.000 |
H5 |
-0.342 |
-1.212 |
0.888 |
H6 |
-0.342 |
-1.212 |
-0.888 |
H7 |
0.518 |
1.121 |
-0.878 |
H8 |
0.518 |
1.121 |
0.878 |
H9 |
-1.537 |
2.253 |
0.000 |
H10 |
-1.983 |
0.795 |
-0.882 |
H11 |
-1.983 |
0.795 |
0.882 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 | | 1.5074 | 2.5040 | 1.3842 | 1.0946 | 1.0946 | 2.1268 | 2.1268 | 3.4553 | 2.7739 | 2.7739 |
C2 | 1.5074 | | 1.5201 | 2.3773 | 2.1590 | 2.1590 | 1.0930 | 1.0930 | 2.1663 | 2.1716 | 2.1716 | C3 | 2.5040 | 1.5201 | | 3.7224 | 2.7709 | 2.7709 | 2.1598 | 2.1598 | 1.0902 | 1.0925 | 1.0925 | F4 | 1.3842 | 2.3773 | 3.7224 | | 2.0090 | 2.0090 | 2.6114 | 2.6114 | 4.5343 | 4.0510 | 4.0510 | H5 | 1.0946 | 2.1590 | 2.7709 | 2.0090 | | 1.7758 | 3.0497 | 2.4866 | 3.7706 | 3.1385 | 2.5921 | H6 | 1.0946 | 2.1590 | 2.7709 | 2.0090 | 1.7758 | | 2.4866 | 3.0497 | 3.7706 | 2.5921 | 3.1385 | H7 | 2.1268 | 1.0930 | 2.1598 | 2.6114 | 3.0497 | 2.4866 | | 1.7556 | 2.5046 | 2.5222 | 3.0752 | H8 | 2.1268 | 1.0930 | 2.1598 | 2.6114 | 2.4866 | 3.0497 | 1.7556 | | 2.5046 | 3.0752 | 2.5222 | H9 | 3.4553 | 2.1663 | 1.0902 | 4.5343 | 3.7706 | 3.7706 | 2.5046 | 2.5046 | | 1.7610 | 1.7610 | H10 | 2.7739 | 2.1716 | 1.0925 | 4.0510 | 3.1385 | 2.5921 | 2.5222 | 3.0752 | 1.7610 | | 1.7632 | H11 | 2.7739 | 2.1716 | 1.0925 | 4.0510 | 2.5921 | 3.1385 | 3.0752 | 2.5222 | 1.7610 | 1.7632 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
111.598 |
|
C1 |
C2 |
H7 |
108.699 |
C1 |
C2 |
H8 |
108.699 |
|
C2 |
C1 |
F4 |
110.527 |
C2 |
C1 |
H5 |
111.159 |
|
C2 |
C1 |
H6 |
111.159 |
C2 |
C3 |
H9 |
111.110 |
|
C2 |
C3 |
H10 |
111.393 |
C2 |
C3 |
H11 |
111.393 |
|
C3 |
C2 |
H7 |
110.423 |
C3 |
C2 |
H8 |
110.423 |
|
F4 |
C1 |
H5 |
107.714 |
F4 |
C1 |
H6 |
107.714 |
|
H5 |
C1 |
H6 |
108.429 |
H7 |
C2 |
H8 |
106.858 |
|
H9 |
C3 |
H10 |
107.573 |
H9 |
C3 |
H11 |
107.573 |
|
H10 |
C3 |
H11 |
107.604 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.137 |
|
|
|
2 |
C |
-0.185 |
|
|
|
3 |
C |
-0.307 |
|
|
|
4 |
F |
-0.236 |
|
|
|
5 |
H |
0.050 |
|
|
|
6 |
H |
0.050 |
|
|
|
7 |
H |
0.098 |
|
|
|
8 |
H |
0.098 |
|
|
|
9 |
H |
0.107 |
|
|
|
10 |
H |
0.094 |
|
|
|
11 |
H |
0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.683 |
0.786 |
0.000 |
1.858 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.295 |
2.107 |
0.000 |
y |
2.107 |
-25.895 |
0.000 |
z |
0.000 |
0.000 |
-24.635 |
|
Traceless |
| x | y | z |
x |
-3.030 |
2.107 |
0.000 |
y |
2.107 |
0.570 |
0.000 |
z |
0.000 |
0.000 |
2.460 |
|
Polar |
3z2-r2 | 4.920 |
x2-y2 | -2.400 |
xy | 2.107 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.954 |
-0.346 |
0.000 |
y |
-0.346 |
5.879 |
0.000 |
z |
0.000 |
0.000 |
5.257 |
<r2> (average value of r
2) Å
2
<r2> |
102.672 |
(<r2>)1/2 |
10.133 |
Jump to
S1C1
Energy calculated at HSEh1PBE/cc-pVTZ
| hartrees |
Energy at 0K | -218.228869 |
Energy at 298.15K | |
HF Energy | -218.228869 |
Nuclear repulsion energy | 130.772051 |
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/cc-pVTZ
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 |
3133 |
3011 |
20.89 |
|
|
|
2 |
A |
3119 |
2998 |
41.21 |
|
|
|
3 |
A |
3094 |
2974 |
43.30 |
|
|
|
4 |
A |
3080 |
2960 |
17.11 |
|
|
|
5 |
A |
3048 |
2929 |
23.24 |
|
|
|
6 |
A |
3044 |
2926 |
18.47 |
|
|
|
7 |
A |
3038 |
2920 |
31.14 |
|
|
|
8 |
A |
1509 |
1450 |
2.17 |
|
|
|
9 |
A |
1502 |
1444 |
9.20 |
|
|
|
10 |
A |
1490 |
1432 |
6.89 |
|
|
|
11 |
A |
1469 |
1412 |
3.13 |
|
|
|
12 |
A |
1424 |
1369 |
9.55 |
|
|
|
13 |
A |
1407 |
1353 |
4.86 |
|
|
|
14 |
A |
1379 |
1325 |
0.08 |
|
|
|
15 |
A |
1303 |
1253 |
1.61 |
|
|
|
16 |
A |
1277 |
1228 |
1.42 |
|
|
|
17 |
A |
1178 |
1132 |
1.35 |
|
|
|
18 |
A |
1131 |
1087 |
14.44 |
|
|
|
19 |
A |
1102 |
1059 |
50.50 |
|
|
|
20 |
A |
990 |
951 |
45.33 |
|
|
|
21 |
A |
922 |
886 |
3.06 |
|
|
|
22 |
A |
888 |
853 |
4.01 |
|
|
|
23 |
A |
769 |
739 |
0.68 |
|
|
|
24 |
A |
480 |
461 |
3.76 |
|
|
|
25 |
A |
314 |
302 |
1.15 |
|
|
|
26 |
A |
217 |
209 |
1.47 |
|
|
|
27 |
A |
145 |
139 |
2.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21226.5 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 20400.8 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/cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.791 |
0.507 |
0.299 |
C2 |
-0.591 |
0.650 |
-0.284 |
C3 |
-1.526 |
-0.479 |
0.117 |
F4 |
1.396 |
-0.650 |
-0.171 |
H5 |
1.431 |
1.348 |
0.020 |
H6 |
0.756 |
0.436 |
1.391 |
H7 |
-0.506 |
0.704 |
-1.373 |
H8 |
-0.992 |
1.614 |
0.046 |
H9 |
-2.510 |
-0.359 |
-0.337 |
H10 |
-1.124 |
-1.443 |
-0.198 |
H11 |
-1.660 |
-0.512 |
1.201 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 | | 1.5072 | 2.5246 | 1.3879 | 1.0931 | 1.0947 | 2.1251 | 2.1133 | 3.4716 | 2.7784 | 2.8033 |
C2 | 1.5072 | | 1.5195 | 2.3770 | 2.1615 | 2.1599 | 1.0936 | 1.0948 | 2.1684 | 2.1613 | 2.1673 | C3 | 2.5246 | 1.5195 | | 2.9405 | 3.4776 | 2.7683 | 2.1592 | 2.1612 | 1.0907 | 1.0905 | 1.0928 | F4 | 1.3879 | 2.3770 | 2.9405 | | 2.0077 | 2.0075 | 2.6254 | 3.2971 | 3.9200 | 2.6420 | 3.3522 | H5 | 1.0931 | 2.1615 | 3.4776 | 2.0077 | | 1.7797 | 2.4714 | 2.4377 | 4.3101 | 3.7909 | 3.7959 | H6 | 1.0947 | 2.1599 | 2.7683 | 2.0075 | 1.7797 | | 3.0498 | 2.4993 | 3.7790 | 3.0966 | 2.6013 | H7 | 2.1251 | 1.0936 | 2.1592 | 2.6254 | 2.4714 | 3.0498 | | 1.7545 | 2.4943 | 2.5248 | 3.0721 | H8 | 2.1133 | 1.0948 | 2.1612 | 3.2971 | 2.4377 | 2.4993 | 1.7545 | | 2.5187 | 3.0693 | 2.5095 | H9 | 3.4716 | 2.1684 | 1.0907 | 3.9200 | 4.3101 | 3.7790 | 2.4943 | 2.5187 | | 1.7648 | 1.7643 | H10 | 2.7784 | 2.1613 | 1.0905 | 2.6420 | 3.7909 | 3.0966 | 2.5248 | 3.0693 | 1.7648 | | 1.7638 | H11 | 2.8033 | 2.1673 | 1.0928 | 3.3522 | 3.7959 | 2.6013 | 3.0721 | 2.5095 | 1.7643 | 1.7638 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
113.048 |
|
C1 |
C2 |
H7 |
108.547 |
C1 |
C2 |
H8 |
107.561 |
|
C2 |
C1 |
F4 |
110.317 |
C2 |
C1 |
H5 |
111.462 |
|
C2 |
C1 |
H6 |
111.238 |
C2 |
C3 |
H9 |
111.283 |
|
C2 |
C3 |
H10 |
110.737 |
C2 |
C3 |
H11 |
111.075 |
|
C3 |
C2 |
H7 |
110.381 |
C3 |
C2 |
H8 |
110.463 |
|
F4 |
C1 |
H5 |
107.451 |
F4 |
C1 |
H6 |
107.338 |
|
H5 |
C1 |
H6 |
108.873 |
H7 |
C2 |
H8 |
106.590 |
|
H9 |
C3 |
H10 |
108.012 |
H9 |
C3 |
H11 |
107.805 |
|
H10 |
C3 |
H11 |
107.783 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.126 |
|
|
|
2 |
C |
-0.181 |
|
|
|
3 |
C |
-0.295 |
|
|
|
4 |
F |
-0.244 |
|
|
|
5 |
H |
0.066 |
|
|
|
6 |
H |
0.048 |
|
|
|
7 |
H |
0.096 |
|
|
|
8 |
H |
0.086 |
|
|
|
9 |
H |
0.100 |
|
|
|
10 |
H |
0.109 |
|
|
|
11 |
H |
0.089 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.970 |
1.403 |
0.444 |
1.762 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.975 |
1.633 |
0.643 |
y |
1.633 |
-25.458 |
0.009 |
z |
0.643 |
0.009 |
-24.817 |
|
Traceless |
| x | y | z |
x |
-1.838 |
1.633 |
0.643 |
y |
1.633 |
0.439 |
0.009 |
z |
0.643 |
0.009 |
1.399 |
|
Polar |
3z2-r2 | 2.798 |
x2-y2 | -1.517 |
xy | 1.633 |
xz | 0.643 |
yz | 0.009 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.066 |
0.278 |
0.068 |
y |
0.278 |
5.629 |
-0.042 |
z |
0.068 |
-0.042 |
5.393 |
<r2> (average value of r
2) Å
2
<r2> |
91.235 |
(<r2>)1/2 |
9.552 |