Jump to
S1C2
Energy calculated at MP2=FULL/3-21G*
| hartrees |
Energy at 0K | -78.985287 |
Energy at 298.15K | -78.991254 |
HF Energy | -78.793466 |
Nuclear repulsion energy | 41.929907 |
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 MP2=FULL/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1g |
3091 |
2931 |
0.00 |
164.73 |
0.02 |
0.04 |
2 |
A1g |
1499 |
1421 |
0.00 |
8.71 |
0.72 |
0.84 |
3 |
A1g |
976 |
925 |
0.00 |
8.87 |
0.28 |
0.43 |
4 |
A1u |
323 |
306 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
A2u |
3093 |
2932 |
38.13 |
0.00 |
0.02 |
0.04 |
6 |
A2u |
1504 |
1425 |
4.14 |
0.00 |
0.00 |
0.00 |
7 |
Eg |
3150 |
2986 |
0.00 |
107.85 |
0.75 |
0.86 |
7 |
Eg |
3150 |
2986 |
0.00 |
107.85 |
0.75 |
0.86 |
8 |
Eg |
1609 |
1525 |
0.00 |
45.36 |
0.75 |
0.86 |
8 |
Eg |
1609 |
1525 |
0.00 |
45.36 |
0.75 |
0.86 |
9 |
Eg |
1296 |
1228 |
0.00 |
4.91 |
0.75 |
0.86 |
9 |
Eg |
1296 |
1228 |
0.00 |
4.91 |
0.75 |
0.86 |
10 |
Eu |
3173 |
3008 |
53.42 |
0.00 |
0.00 |
0.00 |
10 |
Eu |
3173 |
3008 |
53.42 |
0.00 |
0.00 |
0.00 |
11 |
Eu |
1611 |
1527 |
8.46 |
0.00 |
0.75 |
0.86 |
11 |
Eu |
1611 |
1527 |
8.46 |
0.00 |
0.75 |
0.86 |
12 |
Eu |
875 |
829 |
6.18 |
0.00 |
0.00 |
0.00 |
12 |
Eu |
875 |
829 |
6.18 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 16954.7 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 16073.0 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 MP2=FULL/3-21G*
Point Group is D3d
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.776 |
C2 |
0.000 |
0.000 |
-0.776 |
H3 |
0.000 |
1.024 |
1.163 |
H4 |
-0.887 |
-0.512 |
1.163 |
H5 |
0.887 |
-0.512 |
1.163 |
H6 |
0.000 |
-1.024 |
-1.163 |
H7 |
-0.887 |
0.512 |
-1.163 |
H8 |
0.887 |
0.512 |
-1.163 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5512 | 1.0945 | 1.0945 | 1.0945 | 2.1920 | 2.1920 | 2.1920 |
C2 | 1.5512 | | 2.1920 | 2.1920 | 2.1920 | 1.0945 | 1.0945 | 1.0945 | H3 | 1.0945 | 2.1920 | | 1.7733 | 1.7733 | 3.0982 | 2.5406 | 2.5406 | H4 | 1.0945 | 2.1920 | 1.7733 | | 1.7733 | 2.5406 | 2.5406 | 3.0982 | H5 | 1.0945 | 2.1920 | 1.7733 | 1.7733 | | 2.5406 | 3.0982 | 2.5406 | H6 | 2.1920 | 1.0945 | 3.0982 | 2.5406 | 2.5406 | | 1.7733 | 1.7733 | H7 | 2.1920 | 1.0945 | 2.5406 | 2.5406 | 3.0982 | 1.7733 | | 1.7733 | H8 | 2.1920 | 1.0945 | 2.5406 | 3.0982 | 2.5406 | 1.7733 | 1.7733 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
110.704 |
|
C1 |
C2 |
H7 |
110.704 |
C1 |
C2 |
H8 |
110.704 |
|
C2 |
C1 |
H3 |
110.704 |
C2 |
C1 |
H4 |
110.704 |
|
C2 |
C1 |
H5 |
110.704 |
H3 |
C1 |
H4 |
108.211 |
|
H3 |
C1 |
H5 |
108.211 |
H4 |
C1 |
H5 |
108.211 |
|
H6 |
C2 |
H7 |
108.211 |
H6 |
C2 |
H8 |
108.211 |
|
H7 |
C2 |
H8 |
108.211 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/3-21G*
| hartrees |
Energy at 0K | -78.980490 |
Energy at 298.15K | |
HF Energy | -78.789058 |
Nuclear repulsion energy | 41.751188 |
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 MP2=FULL/3-21G*
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' |
3103 |
2942 |
0.00 |
|
|
|
2 |
A1' |
1521 |
1442 |
0.00 |
|
|
|
3 |
A1' |
962 |
912 |
0.00 |
|
|
|
4 |
A1" |
313i |
297i |
0.00 |
|
|
|
5 |
A2" |
3098 |
2936 |
40.78 |
|
|
|
6 |
A2" |
1499 |
1421 |
3.68 |
|
|
|
7 |
E' |
3177 |
3012 |
46.62 |
|
|
|
7 |
E' |
3177 |
3012 |
46.62 |
|
|
|
8 |
E' |
1618 |
1534 |
10.11 |
|
|
|
8 |
E' |
1618 |
1534 |
10.11 |
|
|
|
9 |
E' |
958 |
908 |
5.87 |
|
|
|
9 |
E' |
958 |
908 |
5.87 |
|
|
|
10 |
E" |
3156 |
2992 |
0.00 |
|
|
|
10 |
E" |
3156 |
2992 |
0.00 |
|
|
|
11 |
E" |
1605 |
1522 |
0.00 |
|
|
|
11 |
E" |
1605 |
1522 |
0.00 |
|
|
|
12 |
E" |
1238 |
1173 |
0.00 |
|
|
|
12 |
E" |
1238 |
1173 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16686.5 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 15818.8 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 MP2=FULL/3-21G*
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.783 |
C2 |
0.000 |
0.000 |
-0.783 |
H3 |
0.000 |
1.020 |
1.177 |
H4 |
-0.884 |
-0.510 |
1.177 |
H5 |
0.884 |
-0.510 |
1.177 |
H6 |
0.000 |
1.020 |
-1.177 |
H7 |
0.884 |
-0.510 |
-1.177 |
H8 |
-0.884 |
-0.510 |
-1.177 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5661 | 1.0938 | 1.0938 | 1.0938 | 2.2100 | 2.2100 | 2.2100 |
C2 | 1.5661 | | 2.2100 | 2.2100 | 2.2100 | 1.0938 | 1.0938 | 1.0938 | H3 | 1.0938 | 2.2100 | | 1.7670 | 1.7670 | 2.3547 | 2.9440 | 2.9440 | H4 | 1.0938 | 2.2100 | 1.7670 | | 1.7671 | 2.9440 | 2.9440 | 2.3547 | H5 | 1.0938 | 2.2100 | 1.7670 | 1.7671 | | 2.9440 | 2.3547 | 2.9440 | H6 | 2.2100 | 1.0938 | 2.3547 | 2.9440 | 2.9440 | | 1.7670 | 1.7670 | H7 | 2.2100 | 1.0938 | 2.9440 | 2.9440 | 2.3547 | 1.7670 | | 1.7671 | H8 | 2.2100 | 1.0938 | 2.9440 | 2.3547 | 2.9440 | 1.7670 | 1.7671 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
111.132 |
|
C1 |
C2 |
H7 |
111.132 |
C1 |
C2 |
H8 |
111.132 |
|
C2 |
C1 |
H3 |
111.132 |
C2 |
C1 |
H4 |
111.132 |
|
C2 |
C1 |
H5 |
111.132 |
H3 |
C1 |
H4 |
107.761 |
|
H3 |
C1 |
H5 |
107.761 |
H4 |
C1 |
H5 |
107.761 |
|
H6 |
C2 |
H7 |
107.761 |
H6 |
C2 |
H8 |
107.761 |
|
H7 |
C2 |
H8 |
107.761 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability