Jump to
S1C2
Energy calculated at CCSD=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -189.406378 |
Energy at 298.15K | -189.409125 |
HF Energy | -188.784495 |
Nuclear repulsion energy | 70.565074 |
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=FULL/6-31G(2df,p)
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' |
3829 |
3605 |
62.72 |
|
|
|
2 |
A' |
3126 |
2943 |
38.72 |
|
|
|
3 |
A' |
1894 |
1783 |
312.29 |
|
|
|
4 |
A' |
1450 |
1366 |
4.33 |
|
|
|
5 |
A' |
1358 |
1279 |
12.05 |
|
|
|
6 |
A' |
1175 |
1107 |
235.88 |
|
|
|
7 |
A' |
644 |
606 |
49.85 |
|
|
|
8 |
A" |
1103 |
1039 |
0.30 |
|
|
|
9 |
A" |
694 |
654 |
141.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7636.4 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 7190.5 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 CCSD=FULL/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.411 |
0.000 |
O2 |
-1.028 |
-0.440 |
0.000 |
O3 |
1.157 |
0.118 |
0.000 |
H4 |
-0.385 |
1.436 |
0.000 |
H5 |
-0.652 |
-1.327 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3340 | 1.1938 | 1.0951 | 1.8558 |
O2 | 1.3340 | | 2.2554 | 1.9827 | 0.9632 | O3 | 1.1938 | 2.2554 | | 2.0287 | 2.3159 | H4 | 1.0951 | 1.9827 | 2.0287 | | 2.7755 | H5 | 1.8558 | 0.9632 | 2.3159 | 2.7755 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
106.662 |
|
O2 |
C1 |
O3 |
126.215 |
O2 |
C1 |
H4 |
109.021 |
|
O3 |
C1 |
H4 |
124.764 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -189.398822 |
Energy at 298.15K | |
HF Energy | -188.776315 |
Nuclear repulsion energy | 70.334194 |
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=FULL/6-31G(2df,p)
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' |
3896 |
3669 |
68.29 |
|
|
|
2 |
A' |
3042 |
2865 |
66.22 |
|
|
|
3 |
A' |
1933 |
1820 |
258.36 |
|
|
|
4 |
A' |
1472 |
1386 |
1.23 |
|
|
|
5 |
A' |
1330 |
1253 |
314.62 |
|
|
|
6 |
A' |
1163 |
1096 |
34.07 |
|
|
|
7 |
A' |
673 |
634 |
9.44 |
|
|
|
8 |
A" |
1084 |
1021 |
0.84 |
|
|
|
9 |
A" |
520 |
490 |
87.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7557.6 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 7116.2 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=FULL/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.379 |
0.000 |
O2 |
-0.894 |
-0.623 |
0.000 |
O3 |
1.174 |
0.198 |
0.000 |
H4 |
-0.465 |
1.378 |
0.000 |
H5 |
-1.780 |
-0.255 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3427 | 1.1880 | 1.1012 | 1.8893 |
O2 | 1.3427 | | 2.2245 | 2.0460 | 0.9593 | O3 | 1.1880 | 2.2245 | | 2.0193 | 2.9881 | H4 | 1.1012 | 2.0460 | 2.0193 | | 2.0963 | H5 | 1.8893 | 0.9593 | 2.9881 | 2.0963 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
109.174 |
|
O2 |
C1 |
O3 |
122.926 |
O2 |
C1 |
H4 |
113.321 |
|
O3 |
C1 |
H4 |
123.753 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability