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 B2PLYP/TZVP

	hartrees
Energy at 0K	-191.796828
Energy at 298.15K
HF Energy	-191.592957
Nuclear repulsion energy	103.128402

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 B2PLYP/TZVP

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'	3262	3113	4.94	64.42	0.53	0.69
2	A'	3209	3063	1.37	96.98	0.30	0.46
3	A'	3166	3022	4.74	82.76	0.12	0.22
4	A'	2922	2789	94.68	107.29	0.28	0.43
5	A'	1754	1674	216.83	78.08	0.36	0.53
6	A'	1679	1602	3.37	23.10	0.11	0.21
7	A'	1472	1405	9.89	6.02	0.52	0.68
8	A'	1409	1344	5.88	22.56	0.34	0.51
9	A'	1312	1252	2.34	10.00	0.21	0.35
10	A'	1183	1129	38.20	13.60	0.59	0.74
11	A'	930	888	23.61	0.95	0.04	0.07
12	A'	576	550	4.59	5.80	0.31	0.47
13	A'	325	310	10.10	0.83	0.33	0.50
14	A"	1032	985	10.43	2.01	0.75	0.86
15	A"	1010	964	25.68	1.99	0.75	0.86
16	A"	970	925	29.76	1.82	0.75	0.86
17	A"	601	574	11.01	1.79	0.75	0.86
18	A"	161	154	4.48	0.89	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13486.0 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12871.0 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 B2PLYP/TZVP

A	B	C
1.60548	0.15542	0.14170

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.147	-0.744
C2	0.000	0.720
C3	1.209	1.285
O4	-1.214	-1.324
H5	0.806	-1.308
H6	-0.913	1.302
H7	1.341	2.357
H8	2.107	0.679

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4712	2.4404	1.2136	1.1079	2.1847	3.4404	2.6657
C2	1.4712		1.3342	2.3765	2.1823	1.0829	2.1170	2.1073
C3	2.4404	1.3342		3.5597	2.6242	2.1217	1.0808	1.0837
O4	1.2136	2.3765	3.5597		2.0200	2.6426	4.4808	3.8774
H5	1.1079	2.1823	2.6242	2.0200		3.1255	3.7046	2.3747
H6	2.1847	1.0829	2.1217	2.6426	3.1255		2.4893	3.0836
H7	3.4404	2.1170	1.0808	4.4808	3.7046	2.4893		1.8451
H8	2.6657	2.1073	1.0837	3.8774	2.3747	3.0836	1.8451

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.811	C1	C2	H6	116.778
C2	C1	O4	124.261	C2	C1	H5	114.861
C2	C3	H7	122.122	C2	C3	H8	120.919
C3	C2	H6	122.411	O4	C1	H5	120.878
H7	C3	H8	116.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.090
2	C	-0.040
3	C	-0.237
4	O	-0.270
5	H	0.052
6	H	0.146
7	H	0.130
8	H	0.130

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

	x	y	z	Total
	2.531	2.108	0.000	3.294
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.994	-2.814	-0.004
y	-2.814	-24.440	-0.006
z	-0.004	-0.006	-25.204

Traceless
	x	y	z
x	-0.172	-2.814	-0.004
y	-2.814	0.659	-0.006
z	-0.004	-0.006	-0.487

Polar
3z²-r²	-0.974
x²-y²	-0.554
xy	-2.814
xz	-0.004
yz	-0.006

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

	x	y	z
x	7.320	1.823	0.001
y	1.823	6.573	0.001
z	0.001	0.001	3.236

<r²> (average value of r²) Å²

<r²>	83.714
(<r²>)^1/2	9.150

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-191.793689
Energy at 298.15K
HF Energy	-191.589797
Nuclear repulsion energy	104.609951

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 B2PLYP/TZVP

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'	3272	3123	1.87	52.80	0.62	0.77
2	A'	3197	3051	10.14	127.54	0.23	0.38
3	A'	3175	3030	4.46	59.96	0.15	0.26
4	A'	2951	2817	134.58	171.92	0.30	0.46
5	A'	1759	1679	89.88	12.57	0.66	0.79
6	A'	1667	1591	77.66	57.88	0.17	0.30
7	A'	1453	1387	41.94	9.25	0.50	0.67
8	A'	1447	1381	1.06	10.62	0.24	0.39
9	A'	1327	1266	2.34	17.23	0.32	0.49
10	A'	1082	1033	4.44	4.17	0.72	0.84
11	A'	936	893	63.89	4.69	0.18	0.30
12	A'	689	658	10.03	1.21	0.71	0.83
13	A'	290	276	6.81	3.89	0.47	0.64
14	A"	1023	976	1.44	5.17	0.75	0.86
15	A"	1020	973	42.57	1.53	0.75	0.86
16	A"	970	926	13.87	2.08	0.75	0.86
17	A"	548	523	10.94	2.87	0.75	0.86
18	A"	146	139	6.93	0.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13475.4 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12860.9 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 B2PLYP/TZVP

A	B	C
0.76877	0.20748	0.16339

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.293
C2	0.000	0.895
C3	1.329	0.781
O4	-0.496	-1.443
H5	-1.969	-0.074
H6	-0.483	1.864
H7	1.973	1.649
H8	1.792	-0.197

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4818	2.4618	1.2144	1.1049	2.1945	3.4563	2.6804
C2	1.4818		1.3338	2.3894	2.1946	1.0835	2.1123	2.0987
C3	2.4618	1.3338		2.8765	3.4073	2.1116	1.0807	1.0823
O4	1.2144	2.3894	2.8765		2.0113	3.3071	3.9563	2.6052
H5	1.1049	2.1946	3.4073	2.0113		2.4422	4.3024	3.7637
H6	2.1945	1.0835	2.1116	3.3071	2.4422		2.4662	3.0708
H7	3.4563	2.1123	1.0807	3.9563	4.3024	2.4662		1.8546
H8	2.6804	2.0987	1.0823	2.6052	3.7637	3.0708	1.8546

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.842	C1	C2	H6	116.760
C2	C1	O4	124.505	C2	C1	H5	115.304
C2	C3	H7	121.698	C2	C3	H8	120.246
C3	C2	H6	121.399	O4	C1	H5	120.191
H7	C3	H8	118.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.123
2	C	-0.109
3	C	-0.194
4	O	-0.276
5	H	0.056
6	H	0.133
7	H	0.123
8	H	0.144

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

	x	y	z	Total
	0.209	2.746	0.000	2.754
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.542	-0.671	-0.003
y	-0.671	-26.781	-0.006
z	-0.003	-0.006	-25.163

Traceless
	x	y	z
x	5.430	-0.671	-0.003
y	-0.671	-3.928	-0.006
z	-0.003	-0.006	-1.502

Polar
3z²-r²	-3.003
x²-y²	6.239
xy	-0.671
xz	-0.003
yz	-0.006

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

	x	y	z
x	7.347	0.460	0.000
y	0.460	6.019	0.001
z	0.000	0.001	3.226

<r²> (average value of r²) Å²

<r²>	75.453
(<r²>)^1/2	8.686

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP/TZVP

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: B2PLYP/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)