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 B3LYPultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-191.942023
Energy at 298.15K
HF Energy	-191.942023
Nuclear repulsion energy	102.698793

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 B3LYPultrafine/daug-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'	3239	3239	4.54	67.61	0.55	0.71
2	A'	3185	3185	1.54	104.78	0.28	0.43
3	A'	3140	3140	4.90	90.71	0.08	0.15
4	A'	2893	2893	87.30	116.74	0.28	0.43
5	A'	1762	1762	269.92	93.80	0.37	0.54
6	A'	1675	1675	2.13	47.39	0.11	0.20
7	A'	1445	1445	11.48	7.34	0.45	0.62
8	A'	1375	1375	5.89	20.79	0.29	0.45
9	A'	1292	1292	2.61	11.72	0.15	0.26
10	A'	1169	1169	38.86	12.07	0.63	0.78
11	A'	919	919	19.30	1.67	0.00	0.01
12	A'	570	570	4.75	6.74	0.16	0.28
13	A'	321	321	10.29	1.33	0.32	0.49
14	A"	1048	1048	1.81	1.79	0.75	0.86
15	A"	1036	1036	12.04	1.50	0.75	0.86
16	A"	1023	1023	43.51	1.57	0.75	0.86
17	A"	624	624	10.19	0.65	0.75	0.86
18	A"	175	175	4.56	0.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13445.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13445.9 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 B3LYPultrafine/daug-cc-pVDZ

A	B	C
1.59147	0.15418	0.14056

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.148	-0.749
C2	0.000	0.719
C3	1.213	1.292
O4	-1.218	-1.328
H5	0.811	-1.320
H6	-0.921	1.304
H7	1.342	2.374
H8	2.121	0.686

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4756	2.4534	1.2159	1.1163	2.1938	3.4601	2.6846
C2	1.4756		1.3415	2.3816	2.1947	1.0912	2.1305	2.1208
C3	2.4534	1.3415		3.5737	2.6433	2.1341	1.0890	1.0915
O4	1.2159	2.3816	3.5737		2.0284	2.6485	4.5003	3.8985
H5	1.1163	2.1947	2.6433	2.0284		3.1444	3.7319	2.3960
H6	2.1938	1.0912	2.1341	2.6485	3.1444		2.5034	3.1039
H7	3.4601	2.1305	1.0890	4.5003	3.7319	2.5034		1.8583
H8	2.6846	2.1208	1.0915	3.8985	2.3960	3.1039	1.8583

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.058	C1	C2	H6	116.651
C2	C1	O4	124.191	C2	C1	H5	115.015
C2	C3	H7	122.118	C2	C3	H8	120.972
C3	C2	H6	122.291	O4	C1	H5	120.794
H7	C3	H8	116.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	2.536
2	C	1.929
3	C	0.412
4	O	-0.484
5	H	-1.123
6	H	-1.110
7	H	-1.247
8	H	-0.913

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

	x	y	z	Total
	2.611	2.223	0.000	3.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.106	-2.789	0.000
y	-2.789	-24.435	0.000
z	0.000	0.000	-25.216

Traceless
	x	y	z
x	-0.281	-2.789	0.000
y	-2.789	0.726	0.000
z	0.000	0.000	-0.446

Polar
3z²-r²	-0.892
x²-y²	-0.671
xy	-2.789
xz	0.000
yz	0.000

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

	x	y	z
x	7.926	1.787	0.000
y	1.787	7.539	0.000
z	0.000	0.000	4.295

<r²> (average value of r²) Å²

<r²>	84.326
(<r²>)^1/2	9.183

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYPultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-191.938329
Energy at 298.15K
HF Energy	-191.938329
Nuclear repulsion energy	104.121207

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 B3LYPultrafine/daug-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'	3252	3252	1.61	56.36	0.64	0.78
2	A'	3172	3172	11.07	134.09	0.21	0.35
3	A'	3150	3150	5.22	68.21	0.11	0.20
4	A'	2911	2911	134.30	187.87	0.29	0.45
5	A'	1768	1768	119.74	19.63	0.66	0.79
6	A'	1664	1664	79.52	76.88	0.14	0.25
7	A'	1427	1427	42.39	6.95	0.58	0.73
8	A'	1412	1412	1.08	10.06	0.11	0.20
9	A'	1308	1308	3.01	22.97	0.26	0.41
10	A'	1065	1065	3.85	3.00	0.70	0.83
11	A'	933	933	61.51	7.50	0.07	0.13
12	A'	679	679	12.68	0.67	0.74	0.85
13	A'	282	282	6.87	3.70	0.31	0.47
14	A"	1051	1051	0.35	5.07	0.75	0.86
15	A"	1034	1034	42.65	0.40	0.75	0.86
16	A"	1021	1021	6.51	0.26	0.75	0.86
17	A"	562	562	9.74	0.92	0.75	0.86
18	A"	158	158	6.35	0.28	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13422.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13422.8 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 B3LYPultrafine/daug-cc-pVDZ

A	B	C
0.76575	0.20484	0.16161

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.889	-0.297
C2	0.000	0.894
C3	1.337	0.790
O4	-0.501	-1.450
H5	-1.981	-0.074
H6	-0.491	1.869
H7	1.979	1.670
H8	1.814	-0.191

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4862	2.4772	1.2163	1.1144	2.2022	3.4774	2.7051
C2	1.4862		1.3411	2.3965	2.2051	1.0918	2.1254	2.1135
C3	2.4772	1.3411		2.8970	3.4288	2.1231	1.0890	1.0903
O4	1.2163	2.3965	2.8970		2.0203	3.3187	3.9848	2.6350
H5	1.1144	2.2051	3.4288	2.0203		2.4489	4.3269	3.7967
H6	2.2022	1.0918	2.1231	3.3187	2.4489		2.4781	3.0913
H7	3.4774	2.1254	1.0890	3.9848	4.3269	2.4781		1.8676
H8	2.7051	2.1135	1.0903	2.6350	3.7967	3.0913	1.8676

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.285	C1	C2	H6	116.516
C2	C1	O4	124.644	C2	C1	H5	115.231
C2	C3	H7	121.650	C2	C3	H8	120.397
C3	C2	H6	121.200	O4	C1	H5	120.125
H7	C3	H8	117.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.360
2	C	2.278
3	C	0.690
4	O	-0.599
5	H	-0.750
6	H	-1.155
7	H	-0.950
8	H	-0.874

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

	x	y	z	Total
	0.274	2.816	0.000	2.830
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.595	-0.677	0.000
y	-0.677	-26.934	0.000
z	0.000	0.000	-25.180

Traceless
	x	y	z
x	5.462	-0.677	0.000
y	-0.677	-4.046	0.000
z	0.000	0.000	-1.415

Polar
3z²-r²	-2.831
x²-y²	6.339
xy	-0.677
xz	0.000
yz	0.000

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

	x	y	z
x	8.088	0.675	0.000
y	0.675	6.870	0.000
z	0.000	0.000	4.275

<r²> (average value of r²) Å²

<r²>	76.186
(<r²>)^1/2	8.728

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYPultrafine/daug-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: B3LYPultrafine/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)