CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-191.699561
Energy at 298.15K
HF Energy	-191.699561
Nuclear repulsion energy	103.035747

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 PBE1PBE/6-31+G**

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'	3273	3127	3.51	69.85	0.54	0.70
2	A'	3219	3075	1.05	100.40	0.31	0.47
3	A'	3172	3030	4.25	77.61	0.13	0.23
4	A'	2935	2804	87.59	104.80	0.32	0.49
5	A'	1819	1738	277.08	92.43	0.37	0.54
6	A'	1704	1628	2.22	50.24	0.11	0.21
7	A'	1459	1394	13.97	6.80	0.52	0.68
8	A'	1391	1329	5.84	22.14	0.35	0.52
9	A'	1299	1241	3.56	9.41	0.18	0.31
10	A'	1184	1131	37.59	12.54	0.64	0.78
11	A'	929	888	21.15	1.35	0.01	0.02
12	A'	576	550	5.90	5.74	0.23	0.38
13	A'	320	306	10.29	1.07	0.35	0.52
14	A"	1037	990	11.94	1.92	0.75	0.86
15	A"	1027	981	6.87	3.25	0.75	0.86
16	A"	1002	957	54.02	2.36	0.75	0.86
17	A"	611	584	12.67	1.31	0.75	0.86
18	A"	170	162	4.55	0.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13563.1 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 12956.8 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.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31+G**

A	B	C
1.59554	0.15543	0.14163

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.743
C2	0.000	0.720
C3	1.215	1.280
O4	-1.218	-1.319
H5	0.805	-1.313
H6	-0.915	1.308
H7	1.355	2.356
H8	2.113	0.665

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4704	2.4402	1.2131	1.1124	2.1887	3.4454	2.6651
C2	1.4704		1.3374	2.3751	2.1864	1.0874	2.1244	2.1134
C3	2.4402	1.3374		3.5598	2.6251	2.1293	1.0855	1.0886
O4	1.2131	2.3751	3.5598		2.0226	2.6447	4.4864	3.8767
H5	1.1124	2.1864	2.6251	2.0226		3.1347	3.7104	2.3711
H6	2.1887	1.0874	2.1293	2.6447	3.1347		2.4997	3.0949
H7	3.4454	2.1244	1.0855	4.4864	3.7104	2.4997		1.8537
H8	2.6651	2.1134	1.0886	3.8767	2.3711	3.0949	1.8537

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.626	C1	C2	H6	116.874
C2	C1	O4	124.238	C2	C1	H5	114.964
C2	C3	H7	122.172	C2	C3	H8	120.837
C3	C2	H6	122.500	O4	C1	H5	120.798
H7	C3	H8	116.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.014
2	C	0.132
3	C	-0.402
4	O	-0.384
5	H	0.130
6	H	0.187
7	H	0.180
8	H	0.171

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.683	2.216	0.000	3.480
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.765	-2.883	0.000
y	-2.883	-24.103	0.000
z	0.000	0.000	-25.246

Traceless
	x	y	z
x	-0.090	-2.883	0.000
y	-2.883	0.902	0.000
z	0.000	0.000	-0.812

Polar
3z²-r²	-1.624
x²-y²	-0.662
xy	-2.883
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.560	1.925	0.000
y	1.925	6.811	0.000
z	0.000	0.000	3.492

<r²> (average value of r²) Å²

<r²>	83.666
(<r²>)^1/2	9.147

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-191.696169
Energy at 298.15K
HF Energy	-191.696169
Nuclear repulsion energy	104.574218

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 PBE1PBE/6-31+G**

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'	3284	3137	1.02	56.98	0.63	0.77
2	A'	3206	3062	9.59	130.57	0.24	0.39
3	A'	3181	3039	4.07	56.90	0.16	0.28
4	A'	2963	2830	128.61	171.37	0.32	0.49
5	A'	1819	1737	139.38	23.14	0.61	0.75
6	A'	1695	1620	73.04	68.37	0.13	0.24
7	A'	1439	1375	40.23	7.39	0.75	0.86
8	A'	1427	1363	6.66	9.59	0.17	0.28
9	A'	1315	1256	2.35	19.49	0.29	0.44
10	A'	1071	1024	4.91	3.94	0.73	0.84
11	A'	950	908	63.66	6.41	0.13	0.23
12	A'	686	655	11.79	1.00	0.75	0.86
13	A'	283	271	7.22	3.83	0.40	0.57
14	A"	1041	995	3.09	6.96	0.75	0.86
15	A"	1026	980	53.64	0.79	0.75	0.86
16	A"	1015	970	6.66	0.85	0.75	0.86
17	A"	559	534	12.59	1.93	0.75	0.86
18	A"	159	152	7.65	0.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13559.5 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 12953.4 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.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31+G**

A	B	C
0.76330	0.20846	0.16374

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.888	-0.288
C2	0.000	0.896
C3	1.331	0.772
O4	-0.497	-1.438
H5	-1.976	-0.071
H6	-0.479	1.873
H7	1.987	1.637
H8	1.784	-0.217

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4805	2.4592	1.2140	1.1095	2.2001	3.4598	2.6723
C2	1.4805		1.3371	2.3865	2.1999	1.0882	2.1203	2.1026
C3	2.4592	1.3371		2.8676	3.4127	2.1194	1.0855	1.0872
O4	1.2140	2.3865	2.8676		2.0138	3.3112	3.9524	2.5866
H5	1.1095	2.1999	3.4127	2.0138		2.4536	4.3150	3.7622
H6	2.2001	1.0882	2.1194	3.3112	2.4536		2.4774	3.0806
H7	3.4598	2.1203	1.0855	3.9524	4.3150	2.4774		1.8649
H8	2.6723	2.1026	1.0872	2.5866	3.7622	3.0806	1.8649

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.488	C1	C2	H6	117.027
C2	C1	O4	124.370	C2	C1	H5	115.542
C2	C3	H7	121.796	C2	C3	H8	119.941
C3	C2	H6	121.485	O4	C1	H5	120.088
H7	C3	H8	118.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.038
2	C	0.061
3	C	-0.380
4	O	-0.388
5	H	0.131
6	H	0.168
7	H	0.173
8	H	0.198

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.275	2.868	0.000	2.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.083	-0.701	0.000
y	-0.701	-26.588	0.000
z	0.000	0.000	-25.208

Traceless
	x	y	z
x	5.815	-0.701	0.000
y	-0.701	-3.943	0.000
z	0.000	0.000	-1.872

Polar
3z²-r²	-3.744
x²-y²	6.505
xy	-0.701
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.504	0.517	0.000
y	0.517	6.223	0.000
z	0.000	0.000	3.476

<r²> (average value of r²) Å²

<r²>	75.236
(<r²>)^1/2	8.674

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)