Jump to
S1C2
Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP
| hartrees |
Energy at 0K | -151.888445 |
Energy at 298.15K | |
HF Energy | -151.705733 |
Nuclear repulsion energy | 52.590676 |
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 B2PLYP=FULLultrafine/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3492 |
3492 |
128.56 |
41.72 |
0.22 |
0.36 |
2 |
Σ |
2128 |
2128 |
313.98 |
4.71 |
0.08 |
0.14 |
3 |
Σ |
1299 |
1299 |
23.32 |
32.38 |
0.18 |
0.30 |
4 |
Π |
567 |
567 |
0.37 |
0.77 |
0.75 |
0.86 |
4 |
Π |
527 |
527 |
11.58 |
1.80 |
0.75 |
0.86 |
5 |
Π |
452 |
452 |
23.85 |
0.46 |
0.75 |
0.86 |
5 |
Π |
374i |
374i |
133.42 |
9.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4044.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4044.9 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 B2PLYP=FULLultrafine/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.020 |
C2 |
0.000 |
0.000 |
-1.240 |
O3 |
0.000 |
0.000 |
1.202 |
H4 |
0.000 |
0.000 |
-2.298 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2602 | 1.1818 | 2.3187 |
C2 | 1.2602 | | 2.4419 | 1.0585 | O3 | 1.1818 | 2.4419 | | 3.5005 | H4 | 2.3187 | 1.0585 | 3.5005 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
180.000 |
|
C2 |
C1 |
O3 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP
| hartrees |
Energy at 0K | -151.891138 |
Energy at 298.15K | |
HF Energy | -151.706563 |
Nuclear repulsion energy | 52.413825 |
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 B2PLYP=FULLultrafine/Def2TZVPP
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 |
3355 |
41.69 |
75.29 |
0.31 |
0.47 |
2 |
A' |
2104 |
2104 |
372.06 |
2.15 |
0.20 |
0.33 |
3 |
A' |
1243 |
1243 |
5.77 |
33.69 |
0.23 |
0.37 |
4 |
A' |
572 |
572 |
39.98 |
5.53 |
0.54 |
0.70 |
5 |
A' |
513 |
513 |
210.73 |
5.06 |
0.02 |
0.04 |
6 |
A" |
506 |
506 |
2.82 |
0.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4146.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4146.5 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 B2PLYP=FULLultrafine/Def2TZVPP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.050 |
0.000 |
C2 |
1.071 |
-0.678 |
0.000 |
O3 |
-1.069 |
0.530 |
0.000 |
H4 |
2.120 |
-0.469 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2957 | 1.1713 | 2.1829 |
C2 | 1.2957 | | 2.4575 | 1.0696 | O3 | 1.1713 | 2.4575 | | 3.3417 | H4 | 2.1829 | 1.0696 | 3.3417 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
134.488 |
|
C2 |
C1 |
O3 |
169.959 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability