CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-155.917195
Energy at 298.15K	-155.922493
Nuclear repulsion energy	103.104212

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	3137	0.00
2	A_g	3072	3055	0.00
3	A_g	3052	3035	0.00
4	A_g	1644	1634	0.00
5	A_g	1441	1433	0.00
6	A_g	1285	1278	0.00
7	A_g	1197	1191	0.00
8	A_g	879	874	0.00
9	A_g	502	499	0.00
10	A_u	1040	1034	20.03
11	A_u	892	887	57.14
12	A_u	531	528	6.01
13	A_u	181	180	0.21
14	B_g	976	971	0.00
15	B_g	898	893	0.00
16	B_g	764	759	0.00
17	B_u	3155	3137	29.26
18	B_u	3071	3054	9.05
19	B_u	3063	3046	30.34
20	B_u	1601	1593	11.50
21	B_u	1385	1377	2.51
22	B_u	1288	1281	2.14
23	B_u	977	972	1.57
24	B_u	285	284	2.51

Unscaled Zero Point Vibrational Energy (zpe) 18166.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 18066.5 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 BLYP/6-31G(2df,p)

A	B	C
1.40753	0.14561	0.13196

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.325	0.652
C2	0.325	-0.652
C3	0.325	1.833
C4	-0.325	-1.833
H5	-1.422	0.643
H6	1.422	-0.643
H7	-0.206	2.785
H8	1.417	1.883
H9	0.206	-2.785
H10	-1.417	-1.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4580	1.3480	2.4852	1.0963	2.1747	2.1364	2.1332	3.4786	2.7603
C2	1.4580		2.4852	1.3480	2.1747	1.0963	3.4786	2.7603	2.1364	2.1332
C3	1.3480	2.4852		3.7231	2.1140	2.7074	1.0906	1.0929	4.6198	4.1040
C4	2.4852	1.3480	3.7231		2.7074	2.1140	4.6198	4.1040	1.0906	1.0929
H5	1.0963	2.1747	2.1140	2.7074		3.1203	2.4637	3.0979	3.7947	2.5255
H6	2.1747	1.0963	2.7074	2.1140	3.1203		3.7947	2.5255	2.4637	3.0979
H7	2.1364	3.4786	1.0906	4.6198	2.4637	3.7947		1.8570	5.5860	4.8229
H8	2.1332	2.7603	1.0929	4.1040	3.0979	2.5255	1.8570		4.8229	4.7131
H9	3.4786	2.1364	4.6198	1.0906	3.7947	2.4637	5.5860	4.8229		1.8570
H10	2.7603	2.1332	4.1040	1.0929	2.5255	3.0979	4.8229	4.7131	1.8570

picture of 1,3-Butadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.621	C1	C2	H6	116.003
C1	C3	H7	121.986	C1	C3	H8	121.487
C2	C1	C3	124.621	C2	C1	H5	116.003
C2	C4	H9	121.986	C2	C4	H10	121.487
C3	C1	H5	119.376	C4	C2	H6	119.376
H7	C3	H8	116.527	H9	C4	H10	116.527

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.048
2	C	0.048
3	C	-0.299
4	C	-0.299
5	H	0.064
6	H	0.064
7	H	0.097
8	H	0.089
9	H	0.097
10	H	0.089

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.997	-0.093	0.000
y	-0.093	-23.263	0.000
z	0.000	0.000	-27.646

Traceless
	x	y	z
x	2.458	-0.093	0.000
y	-0.093	2.059	0.000
z	0.000	0.000	-4.517

Polar
3z²-r²	-9.033
x²-y²	0.266
xy	-0.093
xz	0.000
yz	0.000

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

	x	y	z
x	6.411	1.356	0.000
y	1.356	11.753	0.000
z	0.000	0.000	3.008

<r²> (average value of r²) Å²

<r²>	94.925
(<r²>)^1/2	9.743

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-155.911218
Energy at 298.15K	-155.916431
HF Energy	-155.911218
Nuclear repulsion energy	104.075848

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3138	8.93
2	A	3077	3060	0.74
3	A	3063	3046	34.88
4	A	1611	1602	2.01
5	A	1430	1423	5.76
6	A	1315	1308	0.21
7	A	1039	1033	0.00
8	A	1002	996	0.89
9	A	900	895	2.38
10	A	862	858	0.24
11	A	738	734	1.80
12	A	268	266	0.01
13	A	141	140	0.18
14	B	3154	3136	19.21
15	B	3074	3057	4.21
16	B	3049	3032	11.79
17	B	1641	1632	2.02
18	B	1404	1396	1.25
19	B	1284	1277	0.29
20	B	1079	1073	4.84
21	B	1007	1002	20.28
22	B	899	894	52.40
23	B	592	589	4.84
24	B	470	467	8.29

Unscaled Zero Point Vibrational Energy (zpe) 18126.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 18026.9 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 BLYP/6-31G(2df,p)

A	B	C
0.71438	0.18450	0.14885

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.082	0.731	0.556
C2	-0.082	-0.731	0.556
C3	-0.082	1.556	-0.496
C4	0.082	-1.556	-0.496
H5	0.341	1.172	1.526
H6	-0.341	-1.172	1.526
H7	0.078	2.631	-0.408
H8	-0.393	1.188	-1.476
H9	-0.078	-2.631	-0.408
H10	0.393	-1.188	-1.476

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4719	1.3466	2.5175	1.0961	2.1773	2.1305	2.1363	3.5018	2.8126
C2	1.4719		2.5175	1.3466	2.1773	1.0961	3.5018	2.8126	2.1305	2.1363
C3	1.3466	2.5175		3.1157	2.1010	3.4049	1.0909	1.0922	4.1879	2.9517
C4	2.5175	1.3466	3.1157		3.4049	2.1010	4.1879	2.9517	1.0909	1.0922
H5	1.0961	2.1773	2.1010	3.4049		2.4407	2.4371	3.0905	4.2869	3.8185
H6	2.1773	1.0961	3.4049	2.1010	2.4407		4.2869	3.8185	2.4371	3.0905
H7	2.1305	3.5018	1.0909	4.1879	2.4371	4.2869		1.8564	5.2648	3.9780
H8	2.1363	2.8126	1.0922	2.9517	3.0905	3.8185	1.8564		3.9780	2.5018
H9	3.5018	2.1305	4.1879	1.0909	4.2869	2.4371	5.2648	3.9780		1.8564
H10	2.8126	2.1363	2.9517	1.0922	3.8185	3.0905	3.9780	2.5018	1.8564

picture of 1,3-Butadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.504	C1	C2	H6	115.180
C1	C3	H7	121.517	C1	C3	H8	121.978
C2	C1	C3	126.504	C2	C1	H5	115.180
C2	C4	H9	121.517	C2	C4	H10	121.978
C3	C1	H5	118.302	C4	C2	H6	118.302
H7	C3	H8	116.501	H9	C4	H10	116.501

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.025
2	C	0.025
3	C	-0.281
4	C	-0.281
5	H	0.068
6	H	0.068
7	H	0.096
8	H	0.092
9	H	0.096
10	H	0.092

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

	x	y	z	Total
	0.000	0.000	0.124	0.124
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.300	0.506	0.000
y	0.506	-23.248	0.000
z	0.000	0.000	-23.114

Traceless
	x	y	z
x	-4.118	0.506	0.000
y	0.506	1.959	0.000
z	0.000	0.000	2.160

Polar
3z²-r²	4.319
x²-y²	-4.051
xy	0.506
xz	0.000
yz	0.000

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

	x	y	z
x	3.254	0.031	0.000
y	0.031	9.642	0.000
z	0.000	0.000	6.945

<r²> (average value of r²) Å²

<r²>	86.938
(<r²>)^1/2	9.324

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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 CH2CHCHCH2 (1,3-Butadiene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)