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/cc-pVTZ

	hartrees
Energy at 0K	-191.755099
Energy at 298.15K
HF Energy	-191.755099
Nuclear repulsion energy	103.499788

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/cc-pVTZ

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'	3244	3118	3.68	64.72	0.51	0.68
2	A'	3193	3069	1.15	102.84	0.32	0.48
3	A'	3147	3025	4.46	80.42	0.11	0.19
4	A'	2895	2782	92.52	107.14	0.27	0.43
5	A'	1816	1745	244.49	64.21	0.42	0.59
6	A'	1696	1630	2.59	38.68	0.18	0.31
7	A'	1451	1394	13.64	5.55	0.62	0.77
8	A'	1387	1333	7.29	19.06	0.36	0.53
9	A'	1296	1246	4.34	7.32	0.22	0.36
10	A'	1176	1130	37.12	11.78	0.58	0.73
11	A'	925	888	19.53	1.19	0.06	0.11
12	A'	576	554	5.35	5.45	0.28	0.44
13	A'	317	305	9.85	1.07	0.39	0.56
14	A"	1043	1002	8.58	1.00	0.75	0.86
15	A"	1035	994	4.55	3.22	0.75	0.86
16	A"	1004	965	45.61	1.09	0.75	0.86
17	A"	616	592	10.18	1.48	0.75	0.86
18	A"	171	164	4.14	1.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13493.8 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 12967.5 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.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/cc-pVTZ

A	B	C
1.60756	0.15681	0.14288

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.740
C2	0.000	0.719
C3	1.208	1.273
O4	-1.211	-1.315
H5	0.806	-1.303
H6	-0.912	1.307
H7	1.354	2.346
H8	2.100	0.653

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4674	2.4301	1.2045	1.1116	2.1833	3.4342	2.6486
C2	1.4674		1.3294	2.3674	2.1770	1.0846	2.1165	2.1011
C3	2.4301	1.3294		3.5429	2.6073	2.1204	1.0828	1.0858
O4	1.2045	2.3674	3.5429		2.0170	2.6389	4.4701	3.8517
H5	1.1116	2.1770	2.6073	2.0170		3.1244	3.6900	2.3454
H6	2.1833	1.0846	2.1204	2.6389	3.1244		2.4924	3.0818
H7	3.4342	2.1165	1.0828	4.4701	3.6900	2.4924		1.8501
H8	2.6486	2.1011	1.0858	3.8517	2.3454	3.0818	1.8501

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.583	C1	C2	H6	116.844
C2	C1	O4	124.471	C2	C1	H5	114.455
C2	C3	H7	122.331	C2	C3	H8	120.567
C3	C2	H6	122.573	O4	C1	H5	121.074
H7	C3	H8	117.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.150
2	C	-0.103
3	C	-0.239
4	O	-0.255
5	H	0.040
6	H	0.141
7	H	0.140
8	H	0.127

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

	x	y	z	Total
	2.448	2.095	0.000	3.222
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.336	-2.572	0.000
y	-2.572	-23.828	0.000
z	0.000	0.000	-24.826

Traceless
	x	y	z
x	-0.009	-2.572	0.000
y	-2.572	0.752	0.000
z	0.000	0.000	-0.744

Polar
3z²-r²	-1.487
x²-y²	-0.507
xy	-2.572
xz	0.000
yz	0.000

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

	x	y	z
x	7.236	1.680	0.000
y	1.680	6.717	0.000
z	0.000	0.000	3.216

<r²> (average value of r²) Å²

<r²>	82.839
(<r²>)^1/2	9.102

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-191.751709
Energy at 298.15K
HF Energy	-191.751709
Nuclear repulsion energy	105.033091

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/cc-pVTZ

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'	3255	3128	1.24	55.21	0.61	0.76
2	A'	3182	3058	9.27	124.65	0.25	0.40
3	A'	3157	3034	4.64	62.17	0.12	0.22
4	A'	2919	2805	138.06	171.82	0.29	0.45
5	A'	1819	1748	118.29	15.59	0.60	0.75
6	A'	1689	1623	66.35	52.66	0.18	0.30
7	A'	1434	1378	39.15	6.87	0.73	0.84
8	A'	1423	1368	8.84	8.58	0.20	0.33
9	A'	1314	1263	2.59	16.97	0.34	0.50
10	A'	1069	1027	4.58	4.06	0.71	0.83
11	A'	943	907	62.27	4.41	0.16	0.28
12	A'	684	658	11.77	0.74	0.72	0.84
13	A'	285	274	6.92	3.38	0.43	0.60
14	A"	1046	1005	1.46	6.78	0.75	0.86
15	A"	1032	992	36.23	0.11	0.75	0.86
16	A"	1020	980	12.76	0.34	0.75	0.86
17	A"	560	539	9.95	2.65	0.75	0.86
18	A"	156	149	6.45	0.28	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13493.6 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 12967.4 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/cc-pVTZ

A	B	C
0.77215	0.20989	0.16503

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.883	-0.293
C2	0.000	0.894
C3	1.323	0.773
O4	-0.493	-1.432
H5	-1.970	-0.072
H6	-0.481	1.867
H7	1.978	1.635
H8	1.775	-0.213

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4787	2.4497	1.2049	1.1090	2.1963	3.4494	2.6586
C2	1.4787		1.3287	2.3778	2.1937	1.0852	2.1121	2.0915
C3	2.4497	1.3287		2.8567	3.3995	2.1097	1.0827	1.0844
O4	1.2049	2.3778	2.8567		2.0082	3.2991	3.9387	2.5744
H5	1.1090	2.1937	3.3995	2.0082		2.4443	4.3007	3.7470
H6	2.1963	1.0852	2.1097	3.2991	2.4443		2.4693	3.0679
H7	3.4494	2.1121	1.0827	3.9387	4.3007	2.4693		1.8596
H8	2.6586	2.0915	1.0844	2.5744	3.7470	3.0679	1.8596

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.434	C1	C2	H6	117.043
C2	C1	O4	124.449	C2	C1	H5	115.183
C2	C3	H7	121.967	C2	C3	H8	119.825
C3	C2	H6	121.523	O4	C1	H5	120.367
H7	C3	H8	118.208

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.144
2	C	-0.144
3	C	-0.214
4	O	-0.255
5	H	0.058
6	H	0.131
7	H	0.137
8	H	0.144

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

	x	y	z	Total
	0.234	2.663	0.000	2.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.156	-0.629	0.000
y	-0.629	-26.030	0.000
z	0.000	0.000	-24.803

Traceless
	x	y	z
x	5.261	-0.629	0.000
y	-0.629	-3.551	0.000
z	0.000	0.000	-1.710

Polar
3z²-r²	-3.420
x²-y²	5.874
xy	-0.629
xz	0.000
yz	0.000

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

	x	y	z
x	7.448	0.532	0.000
y	0.532	6.042	0.000
z	0.000	0.000	3.211

<r²> (average value of r²) Å²

<r²>	74.587
(<r²>)^1/2	8.636

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBE1PBE/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)