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S1C2
Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
Geometric Data calculated at MP3=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/cc-pVDZ
| hartrees |
Energy at 0K | -115.603103 |
Energy at 298.15K | -115.604854 |
HF Energy | -115.202210 |
Nuclear repulsion energy | 57.372045 |
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 MP3=FULL/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' |
3355 |
3155 |
0.54 |
|
|
|
2 |
A' |
3134 |
2947 |
51.43 |
|
|
|
3 |
A' |
1687 |
1586 |
0.26 |
|
|
|
4 |
A' |
1261 |
1185 |
9.72 |
|
|
|
5 |
A' |
1019 |
958 |
16.87 |
|
|
|
6 |
A' |
931 |
876 |
4.53 |
|
|
|
7 |
A' |
613 |
577 |
63.63 |
|
|
|
8 |
A" |
4591 |
4317 |
61197.95 |
|
|
|
9 |
A" |
2993 |
2814 |
4994.13 |
|
|
|
10 |
A" |
1022 |
961 |
11.89 |
|
|
|
11 |
A" |
985 |
926 |
0.02 |
|
|
|
12 |
A" |
873 |
821 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11231.9 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 10561.4 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 MP3=FULL/cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.038 |
0.898 |
0.000 |
H2 |
0.754 |
1.664 |
0.000 |
C3 |
-0.038 |
-0.423 |
0.664 |
C4 |
-0.038 |
-0.423 |
-0.664 |
H5 |
-0.037 |
-0.992 |
1.590 |
H6 |
-0.037 |
-0.992 |
-1.590 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
C1 | | 1.1015 | 1.4784 | 1.4784 | 2.4697 | 2.4697 |
H2 | 1.1015 | | 2.3282 | 2.3282 | 3.1945 | 3.1945 | C3 | 1.4784 | 2.3282 | | 1.3278 | 1.0869 | 2.3246 | C4 | 1.4784 | 2.3282 | 1.3278 | | 2.3246 | 1.0869 | H5 | 2.4697 | 3.1945 | 1.0869 | 2.3246 | | 3.1800 | H6 | 2.4697 | 3.1945 | 2.3246 | 1.0869 | 3.1800 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
C4 |
63.315 |
|
C1 |
C3 |
H5 |
148.251 |
C1 |
C4 |
C3 |
63.315 |
|
C1 |
C4 |
H6 |
148.251 |
H2 |
C1 |
C3 |
128.374 |
|
H2 |
C1 |
C4 |
128.374 |
C3 |
C1 |
C4 |
53.371 |
|
C3 |
C4 |
H6 |
148.435 |
C4 |
C3 |
H5 |
148.435 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability