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 PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.705149
Energy at 298.15K
HF Energy	-191.705149
Nuclear repulsion energy	102.109561

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 PBEPBEultrafine/aug-cc-pVDZ

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'	3175	3156	4.59	74.16	0.53	0.69
2	A'	3116	3097	1.97	114.43	0.27	0.42
3	A'	3073	3054	5.48	97.38	0.08	0.15
4	A'	2794	2777	102.89	132.09	0.28	0.44
5	A'	1702	1692	239.98	83.04	0.41	0.58
6	A'	1625	1615	2.31	42.71	0.12	0.22
7	A'	1391	1383	12.72	6.08	0.49	0.66
8	A'	1324	1316	5.14	20.24	0.31	0.48
9	A'	1246	1238	4.22	8.91	0.13	0.24
10	A'	1136	1129	33.25	10.12	0.65	0.78
11	A'	891	886	16.33	2.11	0.02	0.04
12	A'	554	550	4.60	7.35	0.18	0.30
13	A'	307	305	8.87	1.45	0.32	0.49
14	A"	991	985	14.32	0.48	0.75	0.86
15	A"	981	975	2.70	2.28	0.75	0.86
16	A"	965	959	37.53	2.01	0.75	0.86
17	A"	592	588	9.41	0.58	0.75	0.86
18	A"	164	163	3.52	0.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13012.8 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 12933.5 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
1.57241	0.15274	0.13922

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.747
C2	0.000	0.722
C3	1.223	1.294
O4	-1.228	-1.333
H5	0.821	-1.321
H6	-0.927	1.315
H7	1.361	2.383
H8	2.133	0.674

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4762	2.4596	1.2267	1.1284	2.2031	3.4753	2.6889
C2	1.4762		1.3502	2.3935	2.2014	1.1003	2.1473	2.1332
C3	2.4596	1.3502		3.5925	2.6450	2.1499	1.0977	1.1006
O4	1.2267	2.3935	3.5925		2.0494	2.6647	4.5284	3.9141
H5	1.1284	2.2014	2.6450	2.0494		3.1626	3.7424	2.3870
H6	2.2031	1.1003	2.1499	2.6647	3.1626		2.5246	3.1257
H7	3.4753	2.1473	1.0977	4.5284	3.7424	2.5246		1.8749
H8	2.6889	2.1332	1.1006	3.9141	2.3870	3.1257	1.8749

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.902	C1	C2	H6	116.785
C2	C1	O4	124.369	C2	C1	H5	114.728
C2	C3	H7	122.279	C2	C3	H8	120.669
C3	C2	H6	122.313	O4	C1	H5	120.904
H7	C3	H8	117.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.638
2	C	1.234
3	C	0.461
4	O	-0.486
5	H	-0.308
6	H	-0.598
7	H	-0.441
8	H	-0.500

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

	x	y	z	Total
	2.493	2.226	0.000	3.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.083	-2.615	0.000
y	-2.615	-24.341	0.000
z	0.000	0.000	-25.230

Traceless
	x	y	z
x	-0.297	-2.615	0.000
y	-2.615	0.815	0.000
z	0.000	0.000	-0.518

Polar
3z²-r²	-1.036
x²-y²	-0.742
xy	-2.615
xz	0.000
yz	0.000

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

	x	y	z
x	8.184	1.830	0.000
y	1.830	7.825	0.000
z	0.000	0.000	4.289

<r²> (average value of r²) Å²

<r²>	84.978
(<r²>)^1/2	9.218

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.701489
Energy at 298.15K
HF Energy	-191.701489
Nuclear repulsion energy	103.534812

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 PBEPBEultrafine/aug-cc-pVDZ

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'	3187	3167	1.72	61.38	0.61	0.76
2	A'	3103	3084	11.82	151.81	0.20	0.34
3	A'	3081	3063	5.54	69.98	0.11	0.20
4	A'	2820	2803	149.87	210.92	0.29	0.45
5	A'	1710	1699	100.07	18.45	0.69	0.81
6	A'	1613	1603	79.07	70.16	0.16	0.27
7	A'	1376	1368	36.17	5.37	0.74	0.85
8	A'	1360	1352	3.22	9.98	0.10	0.18
9	A'	1262	1254	2.83	21.22	0.28	0.43
10	A'	1027	1021	3.42	3.09	0.72	0.84
11	A'	916	911	55.91	8.24	0.10	0.18
12	A'	656	652	9.85	0.59	0.73	0.84
13	A'	270	269	6.65	3.71	0.31	0.47
14	A"	992	986	2.41	3.93	0.75	0.86
15	A"	984	978	42.88	0.77	0.75	0.86
16	A"	972	966	1.39	0.45	0.75	0.86
17	A"	531	528	9.26	1.54	0.75	0.86
18	A"	152	151	5.38	0.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13006.6 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 12927.3 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.75353	0.20348	0.16022

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.893	-0.292
C2	0.000	0.898
C3	1.345	0.787
O4	-0.505	-1.456
H5	-1.995	-0.062
H6	-0.491	1.883
H7	1.998	1.670
H8	1.817	-0.206

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4874	2.4850	1.2272	1.1257	2.2117	3.4935	2.7111
C2	1.4874		1.3498	2.4072	2.2138	1.1009	2.1417	2.1254
C3	2.4850	1.3498		2.9080	3.4466	2.1382	1.0975	1.0992
O4	1.2272	2.4072	2.9080		2.0405	3.3390	4.0043	2.6369
H5	1.1257	2.2138	3.4466	2.0405		2.4588	4.3521	3.8144
H6	2.2117	1.1009	2.1382	3.3390	2.4588		2.4976	3.1124
H7	3.4935	2.1417	1.0975	4.0043	4.3521	2.4976		1.8843
H8	2.7111	2.1254	1.0992	2.6369	3.8144	3.1124	1.8843

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.219	C1	C2	H6	116.619
C2	C1	O4	124.660	C2	C1	H5	115.121
C2	C3	H7	121.784	C2	C3	H8	120.075
C3	C2	H6	121.162	O4	C1	H5	120.219
H7	C3	H8	118.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.646
2	C	1.120
3	C	0.501
4	O	-0.488
5	H	-0.265
6	H	-0.630
7	H	-0.441
8	H	-0.443

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

	x	y	z	Total
	0.347	2.732	0.000	2.754
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.825	-0.601	0.000
y	-0.601	-26.692	0.000
z	0.000	0.000	-25.199

Traceless
	x	y	z
x	5.121	-0.601	0.000
y	-0.601	-3.680	0.000
z	0.000	0.000	-1.441

Polar
3z²-r²	-2.882
x²-y²	5.867
xy	-0.601
xz	0.000
yz	0.000

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

	x	y	z
x	8.370	0.699	0.000
y	0.699	7.140	0.000
z	0.000	0.000	4.282

<r²> (average value of r²) Å²

<r²>	76.740
(<r²>)^1/2	8.760

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)