Jump to
S1C2
Energy calculated at CCSD(T)=FULL/TZVP
| hartrees |
Energy at 0K | -190.306142 |
Energy at 298.15K | |
HF Energy | -189.598267 |
Nuclear repulsion energy | 88.093504 |
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 CCSD(T)=FULL/TZVP
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 |
3099 |
2963 |
|
|
|
|
2 |
A1 |
2284 |
2183 |
|
|
|
|
3 |
A1 |
1750 |
1673 |
|
|
|
|
4 |
A1 |
1509 |
1443 |
|
|
|
|
5 |
A1 |
900 |
861 |
|
|
|
|
6 |
B1 |
957 |
915 |
|
|
|
|
7 |
B1 |
578 |
552 |
|
|
|
|
8 |
B1 |
163 |
156 |
|
|
|
|
9 |
B2 |
3195 |
3054 |
|
|
|
|
10 |
B2 |
1072 |
1024 |
|
|
|
|
11 |
B2 |
410 |
392 |
|
|
|
|
12 |
B2 |
230i |
220i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7843.4 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 7498.3 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 CCSD(T)=FULL/TZVP
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.882 |
C2 |
0.000 |
0.000 |
-0.557 |
C3 |
0.000 |
0.000 |
0.722 |
O4 |
0.000 |
0.000 |
1.902 |
H5 |
0.000 |
0.924 |
-2.456 |
H6 |
0.000 |
-0.924 |
-2.456 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 | | 1.3250 | 2.6038 | 3.7844 | 1.0879 | 1.0879 |
C2 | 1.3250 | | 1.2789 | 2.4595 | 2.1119 | 2.1119 | C3 | 2.6038 | 1.2789 | | 1.1806 | 3.3095 | 3.3095 | O4 | 3.7844 | 2.4595 | 1.1806 | | 4.4554 | 4.4554 | H5 | 1.0879 | 2.1119 | 3.3095 | 4.4554 | | 1.8483 | H6 | 1.0879 | 2.1119 | 3.3095 | 4.4554 | 1.8483 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
180.000 |
|
C2 |
C1 |
H5 |
121.847 |
C2 |
C1 |
H6 |
121.847 |
|
C2 |
C3 |
O4 |
180.000 |
H5 |
C1 |
H6 |
116.306 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/TZVP
| hartrees |
Energy at 0K | -190.309213 |
Energy at 298.15K | |
HF Energy | -189.596181 |
Nuclear repulsion energy | 88.416090 |
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 CCSD(T)=FULL/TZVP
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' |
3207 |
3066 |
|
|
|
|
2 |
A' |
3121 |
2983 |
|
|
|
|
3 |
A' |
2172 |
2077 |
|
|
|
|
4 |
A' |
1711 |
1636 |
|
|
|
|
5 |
A' |
1510 |
1444 |
|
|
|
|
6 |
A' |
1088 |
1040 |
|
|
|
|
7 |
A' |
941 |
899 |
|
|
|
|
8 |
A' |
492 |
470 |
|
|
|
|
9 |
A' |
202 |
193 |
|
|
|
|
10 |
A" |
982 |
939 |
|
|
|
|
11 |
A" |
682 |
652 |
|
|
|
|
12 |
A" |
254 |
243 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8180.5 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 7820.6 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 CCSD(T)=FULL/TZVP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.104 |
-1.436 |
0.000 |
C2 |
0.000 |
-0.683 |
0.000 |
C3 |
-0.369 |
0.577 |
0.000 |
O4 |
-0.945 |
1.598 |
0.000 |
H5 |
2.109 |
-1.018 |
0.000 |
H6 |
1.038 |
-2.519 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 | | 1.3362 | 2.4946 | 3.6607 | 1.0879 | 1.0854 |
C2 | 1.3362 | | 1.3135 | 2.4691 | 2.1349 | 2.1089 | C3 | 2.4946 | 1.3135 | | 1.1717 | 2.9467 | 3.4011 | O4 | 3.6607 | 2.4691 | 1.1717 | | 4.0203 | 4.5695 | H5 | 1.0879 | 2.1349 | 2.9467 | 4.0203 | | 1.8441 | H6 | 1.0854 | 2.1089 | 3.4011 | 4.5695 | 1.8441 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
140.600 |
|
C2 |
C1 |
H5 |
123.126 |
C2 |
C1 |
H6 |
120.773 |
|
C2 |
C3 |
O4 |
166.918 |
H5 |
C1 |
H6 |
116.101 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability