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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-191.873100
Energy at 298.15K
HF Energy	-191.873100
Nuclear repulsion energy	103.070478

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3120	3.99
2	A'	3225	3069	1.22
3	A'	3178	3025	4.79
4	A'	2942	2800	88.36
5	A'	1818	1730	278.00
6	A'	1706	1623	2.16
7	A'	1465	1394	13.36
8	A'	1396	1329	5.81
9	A'	1304	1241	3.06
10	A'	1186	1129	38.45
11	A'	931	886	21.93
12	A'	576	548	5.86
13	A'	319	304	10.45
14	A"	1040	990	12.58
15	A"	1031	981	6.19
16	A"	1005	957	54.01
17	A"	611	582	12.58
18	A"	169	161	4.67

Unscaled Zero Point Vibrational Energy (zpe) 13589.7 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 12934.6 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 mPW1PW91/6-31+G**

A	B	C
1.59952	0.15541	0.14165

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.149	-0.744
C2	0.000	0.719
C3	1.212	1.282
O4	-1.216	-1.321
H5	0.804	-1.314
H6	-0.915	1.304
H7	1.349	2.358
H8	2.112	0.673

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4706	2.4413	1.2127	1.1107	2.1866	3.4448	2.6685
C2	1.4706		1.3368	2.3744	2.1860	1.0860	2.1227	2.1126
C3	2.4413	1.3368		3.5597	2.6281	2.1271	1.0841	1.0871
O4	1.2127	2.3744	3.5597		2.0205	2.6417	4.4844	3.8794
H5	1.1107	2.1860	2.6281	2.0205		3.1318	3.7119	2.3783
H6	2.1866	1.0860	2.1271	2.6417	3.1318		2.4971	3.0921
H7	3.4448	2.1227	1.0841	4.4844	3.7119	2.4971		1.8501
H8	2.6685	2.1126	1.0871	3.8794	2.3783	3.0921	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	120.757	C1	C2	H6	116.782
C2	C1	O4	124.198	C2	C1	H5	115.036
C2	C3	H7	122.181	C2	C3	H8	120.945
C3	C2	H6	122.462	O4	C1	H5	120.766
H7	C3	H8	116.874

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.027
2	C	0.143
3	C	-0.404
4	O	-0.381
5	H	0.130
6	H	0.188
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
	2.699	2.223	0.000	3.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.713	-2.903	0.000
y	-2.903	-24.064	0.000
z	0.000	0.000	-25.178

Traceless
	x	y	z
x	-0.093	-2.903	0.000
y	-2.903	0.882	0.000
z	0.000	0.000	-0.789

Polar
3z²-r²	-1.579
x²-y²	-0.650
xy	-2.903
xz	0.000
yz	0.000

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

	x	y	z
x	7.533	1.936	0.000
y	1.936	6.795	0.000
z	0.000	0.000	3.475

<r²> (average value of r²) Å²

<r²>	83.622
(<r²>)^1/2	9.144

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-191.869709
Energy at 298.15K
HF Energy	-191.869709
Nuclear repulsion energy	104.600384

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 mPW1PW91/6-31+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'	3289	3131	1.24	56.85	0.63	0.78
2	A'	3211	3056	10.11	131.26	0.24	0.39
3	A'	3187	3034	4.68	56.09	0.17	0.28
4	A'	2969	2826	129.70	171.08	0.32	0.49
5	A'	1818	1730	139.13	22.68	0.61	0.76
6	A'	1696	1614	74.50	68.43	0.14	0.24
7	A'	1445	1375	41.61	7.49	0.75	0.86
8	A'	1433	1364	5.32	9.72	0.16	0.28
9	A'	1319	1256	2.36	19.57	0.29	0.45
10	A'	1075	1023	4.96	3.97	0.73	0.84
11	A'	950	904	64.20	6.30	0.13	0.23
12	A'	687	654	11.91	1.03	0.75	0.86
13	A'	283	269	7.23	3.89	0.41	0.58
14	A"	1044	994	3.10	6.95	0.75	0.86
15	A"	1029	980	54.87	0.87	0.75	0.86
16	A"	1019	970	5.42	0.84	0.75	0.86
17	A"	560	533	12.54	1.89	0.75	0.86
18	A"	160	152	7.78	0.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13586.8 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 12931.9 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.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31+G**

A	B	C
0.76504	0.20825	0.16369

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.887	-0.289
C2	0.000	0.896
C3	1.331	0.774
O4	-0.497	-1.438
H5	-1.974	-0.072
H6	-0.480	1.871
H7	1.984	1.639
H8	1.786	-0.212

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4804	2.4599	1.2137	1.1079	2.1981	3.4586	2.6749
C2	1.4804		1.3365	2.3865	2.1982	1.0867	2.1184	2.1018
C3	2.4599	1.3365		2.8698	3.4112	2.1172	1.0841	1.0856
O4	1.2137	2.3865	2.8698		2.0120	3.3093	3.9531	2.5921
H5	1.1079	2.1982	3.4112	2.0120		2.4506	4.3114	3.7627
H6	2.1981	1.0867	2.1172	3.3093	2.4506		2.4742	3.0778
H7	3.4586	2.1184	1.0841	3.9531	4.3114	2.4742		1.8617
H8	2.6749	2.1018	1.0856	2.5921	3.7627	3.0778	1.8617

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.594	C1	C2	H6	116.966
C2	C1	O4	124.412	C2	C1	H5	115.517
C2	C3	H7	121.770	C2	C3	H8	120.038
C3	C2	H6	121.440	O4	C1	H5	120.071
H7	C3	H8	118.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.028
2	C	0.070
3	C	-0.382
4	O	-0.386
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
	0.274	2.888	0.000	2.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.005	-0.707	0.000
y	-0.707	-26.570	0.000
z	0.000	0.000	-25.140

Traceless
	x	y	z
x	5.850	-0.707	0.000
y	-0.707	-3.998	0.000
z	0.000	0.000	-1.853

Polar
3z²-r²	-3.705
x²-y²	6.566
xy	-0.707
xz	0.000
yz	0.000

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

	x	y	z
x	7.483	0.524	0.000
y	0.524	6.203	0.000
z	0.000	0.000	3.458

<r²> (average value of r²) Å²

<r²>	75.211
(<r²>)^1/2	8.672

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: mPW1PW91/6-31+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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)