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 PBEPBE/TZVP

	hartrees
Energy at 0K	-191.747620
Energy at 298.15K
HF Energy	-191.747620
Nuclear repulsion energy	102.570464

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 PBEPBE/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'	3163	3127	4.47	70.81	0.52	0.68
2	A'	3107	3072	2.08	109.67	0.30	0.46
3	A'	3066	3032	5.53	88.34	0.12	0.21
4	A'	2783	2751	109.93	120.32	0.29	0.45
5	A'	1714	1695	222.32	64.55	0.41	0.58
6	A'	1628	1609	2.76	34.95	0.16	0.27
7	A'	1407	1391	12.94	6.13	0.56	0.72
8	A'	1347	1332	6.28	20.84	0.37	0.54
9	A'	1258	1244	3.31	7.87	0.21	0.35
10	A'	1138	1125	34.19	11.07	0.59	0.74
11	A'	896	886	22.21	1.46	0.04	0.07
12	A'	560	554	4.72	6.66	0.32	0.49
13	A'	311	307	8.54	1.19	0.33	0.50
14	A"	1003	991	14.08	1.31	0.75	0.86
15	A"	983	972	5.39	3.56	0.75	0.86
16	A"	958	947	43.23	0.65	0.75	0.86
17	A"	593	586	10.23	1.35	0.75	0.86
18	A"	166	164	3.26	1.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13039.1 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 12893.1 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 PBEPBE/TZVP

A	B	C
1.58744	0.15397	0.14036

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.744
C2	0.000	0.722
C3	1.217	1.288
O4	-1.222	-1.329
H5	0.818	-1.310
H6	-0.921	1.312
H7	1.357	2.370
H8	2.120	0.670

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4737	2.4491	1.2203	1.1225	2.1953	3.4595	2.6749
C2	1.4737		1.3420	2.3876	2.1907	1.0934	2.1347	2.1207
C3	2.4491	1.3420		3.5771	2.6282	2.1376	1.0909	1.0943
O4	1.2203	2.3876	3.5771		2.0400	2.6585	4.5092	3.8939
H5	1.1225	2.1907	2.6282	2.0400		3.1463	3.7189	2.3694
H6	2.1953	1.0934	2.1376	2.6585	3.1463		2.5114	3.1076
H7	3.4595	2.1347	1.0909	4.5092	3.7189	2.5114		1.8630
H8	2.6749	2.1207	1.0943	3.8939	2.3694	3.1076	1.8630

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.806	C1	C2	H6	116.784
C2	C1	O4	124.544	C2	C1	H5	114.418
C2	C3	H7	122.332	C2	C3	H8	120.684
C3	C2	H6	122.410	O4	C1	H5	121.038
H7	C3	H8	116.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.023
2	C	-0.009
3	C	-0.260
4	O	-0.227
5	H	0.050
6	H	0.145
7	H	0.139
8	H	0.139

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

	x	y	z	Total
	2.430	2.171	0.000	3.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.815	-2.613	0.000
y	-2.613	-24.204	0.000
z	0.000	0.000	-25.140

Traceless
	x	y	z
x	-0.143	-2.613	0.000
y	-2.613	0.774	0.000
z	0.000	0.000	-0.630

Polar
3z²-r²	-1.261
x²-y²	-0.611
xy	-2.613
xz	0.000
yz	0.000

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

	x	y	z
x	7.615	1.872	0.000
y	1.872	7.052	0.000
z	0.000	0.000	3.278

<r²> (average value of r²) Å²

<r²>	84.290
(<r²>)^1/2	9.181

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-191.744282
Energy at 298.15K
HF Energy	-191.744282
Nuclear repulsion energy	103.989019

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 PBEPBE/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'	3172	3136	1.70	58.14	0.61	0.76
2	A'	3093	3058	10.66	146.90	0.23	0.37
3	A'	3075	3041	5.58	58.50	0.15	0.26
4	A'	2812	2780	152.33	191.30	0.31	0.47
5	A'	1722	1703	96.17	14.44	0.66	0.80
6	A'	1613	1595	79.73	57.74	0.19	0.31
7	A'	1390	1375	32.45	8.28	0.75	0.86
8	A'	1383	1368	9.18	10.10	0.19	0.32
9	A'	1276	1262	2.69	16.70	0.35	0.52
10	A'	1040	1028	4.90	4.29	0.70	0.83
11	A'	909	899	60.20	5.72	0.17	0.29
12	A'	666	658	7.49	0.96	0.74	0.85
13	A'	277	274	6.58	4.13	0.46	0.63
14	A"	1001	990	11.60	6.00	0.75	0.86
15	A"	992	980	21.25	1.66	0.75	0.86
16	A"	966	955	20.89	0.53	0.75	0.86
17	A"	535	529	10.25	3.28	0.75	0.86
18	A"	162	160	6.08	0.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13040.8 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 12894.8 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 PBEPBE/TZVP

A	B	C
0.76206	0.20481	0.16142

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.888	-0.294
C2	0.000	0.896
C3	1.337	0.788
O4	-0.502	-1.452
H5	-1.984	-0.065
H6	-0.492	1.874
H7	1.987	1.665
H8	1.806	-0.199

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4848	2.4743	1.2211	1.1194	2.2036	3.4785	2.6961
C2	1.4848		1.3414	2.4012	2.2043	1.0942	2.1302	2.1123
C3	2.4743	1.3414		2.8982	3.4287	2.1265	1.0909	1.0929
O4	1.2211	2.4012	2.8982		2.0302	3.3259	3.9881	2.6263
H5	1.1194	2.2043	3.4287	2.0302		2.4465	4.3308	3.7925
H6	2.2036	1.0942	2.1265	3.3259	2.4465		2.4871	3.0944
H7	3.4785	2.1302	1.0909	3.9881	4.3308	2.4871		1.8720
H8	2.6961	2.1123	1.0929	2.6263	3.7925	3.0944	1.8720

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.119	C1	C2	H6	116.577
C2	C1	O4	124.812	C2	C1	H5	114.930
C2	C3	H7	121.938	C2	C3	H8	120.045
C3	C2	H6	121.304	O4	C1	H5	120.258
H7	C3	H8	118.017

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.058
2	C	-0.079
3	C	-0.221
4	O	-0.232
5	H	0.054
6	H	0.137
7	H	0.131
8	H	0.152

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

	x	y	z	Total
	0.349	2.717	0.000	2.739
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.635	-0.582	0.000
y	-0.582	-26.430	0.000
z	0.000	0.000	-25.099

Traceless
	x	y	z
x	5.130	-0.582	0.000
y	-0.582	-3.564	0.000
z	0.000	0.000	-1.566

Polar
3z²-r²	-3.133
x²-y²	5.796
xy	-0.582
xz	0.000
yz	0.000

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

	x	y	z
x	7.783	0.586	0.000
y	0.586	6.393	0.000
z	0.000	0.000	3.270

<r²> (average value of r²) Å²

<r²>	76.142
(<r²>)^1/2	8.726

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBEPBE/TZVP

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: PBEPBE/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)