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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-191.867907
Energy at 298.15K
HF Energy	-191.867907
Nuclear repulsion energy	102.824989

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 B97D3/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'	3175	3131	8.54	72.42	0.51	0.68
2	A'	3122	3078	3.62	112.08	0.32	0.49
3	A'	3082	3039	8.53	87.54	0.11	0.19
4	A'	2788	2749	121.31	121.34	0.29	0.44
5	A'	1720	1696	219.12	58.66	0.44	0.61
6	A'	1634	1611	2.50	30.53	0.18	0.30
7	A'	1427	1407	9.62	5.80	0.60	0.75
8	A'	1361	1342	6.20	20.76	0.36	0.53
9	A'	1275	1257	2.90	8.69	0.21	0.35
10	A'	1146	1130	37.14	11.30	0.58	0.74
11	A'	904	891	21.61	1.34	0.06	0.10
12	A'	562	555	4.15	6.64	0.29	0.45
13	A'	318	314	8.80	1.23	0.38	0.55
14	A"	1016	1002	12.54	0.51	0.75	0.86
15	A"	998	984	4.26	3.34	0.75	0.86
16	A"	967	953	35.42	1.02	0.75	0.86
17	A"	597	589	8.41	1.33	0.75	0.86
18	A"	167	164	3.42	1.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13129.2 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 12945.4 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 B97D3/cc-pVTZ

A	B	C
1.60005	0.15444	0.14085

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.745
C2	0.000	0.721
C3	1.212	1.289
O4	-1.217	-1.329
H5	0.817	-1.305
H6	-0.917	1.306
H7	1.349	2.366
H8	2.112	0.677

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4732	2.4483	1.2156	1.1177	2.1897	3.4534	2.6723
C2	1.4732		1.3389	2.3833	2.1842	1.0878	2.1276	2.1129
C3	2.4483	1.3389		3.5711	2.6242	2.1289	1.0857	1.0888
O4	1.2156	2.3833	3.5711		2.0335	2.6522	4.4982	3.8864
H5	1.1177	2.1842	2.6242	2.0335		3.1344	3.7097	2.3678
H6	2.1897	1.0878	2.1289	2.6522	3.1344		2.5009	3.0938
H7	3.4534	2.1276	1.0857	4.4982	3.7097	2.5009		1.8542
H8	2.6723	2.1129	1.0888	3.8864	2.3678	3.0938	1.8542

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.984	C1	C2	H6	116.717
C2	C1	O4	124.567	C2	C1	H5	114.222
C2	C3	H7	122.340	C2	C3	H8	120.645
C3	C2	H6	122.298	O4	C1	H5	121.211
H7	C3	H8	117.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.150
2	C	-0.065
3	C	-0.207
4	O	-0.251
5	H	0.022
6	H	0.119
7	H	0.120
8	H	0.112

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

	x	y	z	Total
	2.356	2.118	0.000	3.168
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.484	-2.445	0.000
y	-2.445	-23.983	0.000
z	0.000	0.000	-24.710

Traceless
	x	y	z
x	-0.137	-2.445	0.000
y	-2.445	0.614	0.000
z	0.000	0.000	-0.477

Polar
3z²-r²	-0.954
x²-y²	-0.501
xy	-2.445
xz	0.000
yz	0.000

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

	x	y	z
x	7.454	1.733	0.000
y	1.733	7.103	0.000
z	0.000	0.000	3.249

<r²> (average value of r²) Å²

<r²>	83.826
(<r²>)^1/2	9.156

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-191.864572
Energy at 298.15K
HF Energy	-191.864572
Nuclear repulsion energy	104.242778

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 B97D3/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'	3186	3142	4.28	59.69	0.63	0.77
2	A'	3107	3064	14.19	155.18	0.22	0.36
3	A'	3092	3048	9.99	51.44	0.18	0.30
4	A'	2815	2775	175.23	194.43	0.30	0.47
5	A'	1728	1704	92.87	12.36	0.70	0.82
6	A'	1617	1594	77.19	51.00	0.20	0.33
7	A'	1409	1389	40.88	7.70	0.62	0.77
8	A'	1397	1378	0.57	10.15	0.22	0.36
9	A'	1292	1274	3.08	17.60	0.34	0.50
10	A'	1053	1038	4.20	4.47	0.69	0.82
11	A'	909	896	61.32	5.40	0.16	0.28
12	A'	671	662	8.70	0.74	0.74	0.85
13	A'	285	281	6.47	3.71	0.43	0.60
14	A"	1010	996	13.26	4.47	0.75	0.86
15	A"	1004	990	15.06	1.85	0.75	0.86
16	A"	980	967	15.82	0.58	0.75	0.86
17	A"	539	531	8.05	3.21	0.75	0.86
18	A"	162	160	5.58	0.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13128.2 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 12944.4 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 B97D3/cc-pVTZ

A	B	C
0.76743	0.20531	0.16198

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.296
C2	0.000	0.895
C3	1.334	0.789
O4	-0.500	-1.450
H5	-1.977	-0.065
H6	-0.489	1.867
H7	1.979	1.663
H8	1.802	-0.192

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4847	2.4720	1.2163	1.1149	2.1999	3.4711	2.6909
C2	1.4847		1.3385	2.3971	2.1979	1.0888	2.1226	2.1046
C3	2.4720	1.3385		2.8946	3.4200	2.1184	1.0857	1.0871
O4	1.2163	2.3971	2.8946		2.0243	3.3171	3.9793	2.6238
H5	1.1149	2.1979	3.4200	2.0243		2.4391	4.3169	3.7817
H6	2.1999	1.0888	2.1184	3.3171	2.4391		2.4761	3.0809
H7	3.4711	2.1226	1.0857	3.9793	4.3169	2.4761		1.8635
H8	2.6909	2.1046	1.0871	2.6238	3.7817	3.0809	1.8635

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.143	C1	C2	H6	116.646
C2	C1	O4	124.828	C2	C1	H5	114.698
C2	C3	H7	121.878	C2	C3	H8	120.019
C3	C2	H6	121.211	O4	C1	H5	120.474
H7	C3	H8	118.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.145
2	C	-0.102
3	C	-0.183
4	O	-0.248
5	H	0.036
6	H	0.110
7	H	0.117
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
	0.327	2.629	0.000	2.649
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.533	-0.581	0.000
y	-0.581	-26.090	0.000
z	0.000	0.000	-24.690

Traceless
	x	y	z
x	4.857	-0.581	0.000
y	-0.581	-3.479	0.000
z	0.000	0.000	-1.378

Polar
3z²-r²	-2.756
x²-y²	5.557
xy	-0.581
xz	0.000
yz	0.000

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

	x	y	z
x	7.779	0.632	0.000
y	0.632	6.363	0.000
z	0.000	0.000	3.244

<r²> (average value of r²) Å²

<r²>	75.733
(<r²>)^1/2	8.702

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)