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 HF/6-31G**

	hartrees
Energy at 0K	-190.769411
Energy at 298.15K
HF Energy	-190.769411
Nuclear repulsion energy	103.959876

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 HF/6-31G**

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'	3405	3073	10.02	64.18	0.53	0.69
2	A'	3363	3035	1.37	93.34	0.35	0.52
3	A'	3313	2991	8.39	63.80	0.11	0.20
4	A'	3128	2824	86.31	73.65	0.30	0.46
5	A'	2013	1817	327.04	83.77	0.36	0.53
6	A'	1850	1669	1.26	45.74	0.22	0.35
7	A'	1586	1431	10.39	9.94	0.46	0.63
8	A'	1515	1368	9.67	24.17	0.44	0.61
9	A'	1409	1272	1.54	12.50	0.30	0.46
10	A'	1266	1143	46.08	15.68	0.63	0.77
11	A'	994	897	24.11	0.79	0.11	0.20
12	A'	613	553	8.47	4.55	0.31	0.47
13	A'	348	314	13.65	0.94	0.42	0.59
14	A"	1145	1033	0.19	10.64	0.75	0.86
15	A"	1131	1021	0.19	1.51	0.75	0.86
16	A"	1120	1011	68.22	0.48	0.75	0.86
17	A"	660	596	11.32	6.27	0.75	0.86
18	A"	174	157	7.87	1.83	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14516.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 13102.4 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 HF/6-31G**

A	B	C
1.62311	0.15749	0.14356

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.146	-0.754
C2	0.000	0.717
C3	1.191	1.286
O4	-1.195	-1.315
H5	0.795	-1.317
H6	-0.911	1.289
H7	1.312	2.354
H8	2.095	0.699

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4781	2.4396	1.1898	1.0965	2.1816	3.4334	2.6708
C2	1.4781		1.3205	2.3574	2.1837	1.0760	2.0983	2.0949
C3	2.4396	1.3205		3.5303	2.6333	2.1028	1.0749	1.0774
O4	1.1898	2.3574	3.5303		1.9901	2.6194	4.4443	3.8576
H5	1.0965	2.1837	2.6333	1.9901		3.1148	3.7076	2.3988
H6	2.1816	1.0760	2.1028	2.6194	3.1148		2.4656	3.0635
H7	3.4334	2.0983	1.0749	4.4443	3.7076	2.4656		1.8309
H8	2.6708	2.0949	1.0774	3.8576	2.3988	3.0635	1.8309

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.212	C1	C2	H6	116.443
C2	C1	O4	123.805	C2	C1	H5	115.223
C2	C3	H7	121.989	C2	C3	H8	121.434
C3	C2	H6	122.345	O4	C1	H5	120.972
H7	C3	H8	116.577

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.373
2	C	-0.189
3	C	-0.259
4	O	-0.498
5	H	0.101
6	H	0.170
7	H	0.156
8	H	0.146

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

	x	y	z	Total
	2.791	2.118	0.000	3.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.427	-3.048	0.000
y	-3.048	-24.052	0.000
z	0.000	0.000	-24.695

Traceless
	x	y	z
x	-0.053	-3.048	0.000
y	-3.048	0.509	0.000
z	0.000	0.000	-0.456

Polar
3z²-r²	-0.912
x²-y²	-0.375
xy	-3.048
xz	0.000
yz	0.000

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

	x	y	z
x	6.659	1.731	0.000
y	1.731	5.659	0.000
z	0.000	0.000	2.075

<r²> (average value of r²) Å²

<r²>	82.565
(<r²>)^1/2	9.087

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-190.766791
Energy at 298.15K
HF Energy	-190.766791
Nuclear repulsion energy	105.540715

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 HF/6-31G**

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'	3420	3087	3.89	52.51	0.69	0.82
2	A'	3347	3021	12.65	121.68	0.21	0.35
3	A'	3324	3000	9.22	41.03	0.23	0.37
4	A'	3143	2837	137.46	130.87	0.33	0.49
5	A'	2005	1810	179.06	16.29	0.47	0.64
6	A'	1843	1664	67.99	54.70	0.20	0.34
7	A'	1564	1411	51.94	10.59	0.68	0.81
8	A'	1554	1403	2.16	9.39	0.25	0.40
9	A'	1426	1287	4.02	23.89	0.38	0.55
10	A'	1162	1049	7.12	4.91	0.72	0.84
11	A'	1001	904	72.53	4.89	0.20	0.34
12	A'	739	667	21.83	0.72	0.74	0.85
13	A'	312	282	8.30	3.47	0.49	0.65
14	A"	1156	1044	0.12	14.89	0.75	0.86
15	A"	1145	1033	49.72	0.28	0.75	0.86
16	A"	1117	1008	11.56	0.03	0.75	0.86
17	A"	618	558	9.41	6.81	0.75	0.86
18	A"	172	155	11.79	0.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14523.7 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 13109.1 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 HF/6-31G**

A	B	C
0.78463	0.21046	0.16595

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.882	-0.303
C2	0.000	0.893
C3	1.316	0.778
O4	-0.488	-1.427
H5	-1.956	-0.093
H6	-0.481	1.856
H7	1.959	1.640
H8	1.779	-0.192

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4858	2.4490	1.1909	1.0950	2.1962	3.4413	2.6629
C2	1.4858		1.3207	2.3707	2.1907	1.0770	2.0963	2.0837
C3	2.4490	1.3207		2.8489	3.3860	2.0957	1.0751	1.0751
O4	1.1909	2.3707	2.8489		1.9838	3.2833	3.9233	2.5815
H5	1.0950	2.1907	3.3860	1.9838		2.4444	4.2813	3.7366
H6	2.1962	1.0770	2.0957	3.2833	2.4444		2.4495	3.0503
H7	3.4413	2.0963	1.0751	3.9233	4.2813	2.4495		1.8408
H8	2.6629	2.0837	1.0751	2.5815	3.7366	3.0503	1.8408

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.415	C1	C2	H6	117.057
C2	C1	O4	124.302	C2	C1	H5	115.333
C2	C3	H7	121.741	C2	C3	H8	120.503
C3	C2	H6	121.528	O4	C1	H5	120.365
H7	C3	H8	117.756

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.374
2	C	-0.235
3	C	-0.215
4	O	-0.498
5	H	0.103
6	H	0.148
7	H	0.148
8	H	0.176

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

	x	y	z	Total
	0.135	2.913	0.000	2.916
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.478	-0.733	0.000
y	-0.733	-26.632	0.000
z	0.000	0.000	-24.667

Traceless
	x	y	z
x	6.171	-0.733	0.000
y	-0.733	-4.559	0.000
z	0.000	0.000	-1.612

Polar
3z²-r²	-3.224
x²-y²	7.154
xy	-0.733
xz	0.000
yz	0.000

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

	x	y	z
x	6.665	0.363	0.000
y	0.363	5.135	0.000
z	0.000	0.000	2.067

<r²> (average value of r²) Å²

<r²>	74.190
(<r²>)^1/2	8.613

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HF/6-31G**

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: HF/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)