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 wB97X-D/6-31G*

	hartrees
Energy at 0K	-155.931486
Energy at 298.15K	-155.936840
HF Energy	-155.931486
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3279	3110	0.00
2	A_g	3195	3030	0.00
3	A_g	3182	3018	0.00
4	A_g	1773	1682	0.00
5	A_g	1502	1425	0.00
6	A_g	1335	1266	0.00
7	A_g	1247	1183	0.00
8	A_g	914	867	0.00
9	A_g	523	496	0.00
10	A_u	1063	1008	28.21
11	A_u	947	898	95.03
12	A_u	530	503	10.21
13	A_u	160	152	0.21
14	B_g	1009	957	0.00
15	B_g	949	900	0.00
16	B_g	784	744	0.00
17	B_u	3279	3110	29.85
18	B_u	3197	3033	13.18
19	B_u	3187	3023	25.81
20	B_u	1707	1619	14.16
21	B_u	1445	1371	4.49
22	B_u	1334	1265	2.17
23	B_u	1017	965	3.03
24	B_u	303	287	2.59

Unscaled Zero Point Vibrational Energy (zpe) 18930.7 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 17955.8 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 wB97X-D/6-31G*

A	B	C
1.40561	0.14789	0.13381

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.339	0.643
C2	0.339	-0.643
C3	0.339	1.804
C4	-0.339	-1.804
H5	-1.411	0.659
H6	1.411	-0.659
H7	-0.182	2.743
H8	1.415	1.805
H9	0.182	-2.743
H10	-1.415	-1.805

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4539	1.3445	2.4475	1.0727	2.1818	2.1059	2.1036	3.4262	2.6740
C2	1.4539		2.4475	1.3445	2.1818	1.0727	3.4262	2.6740	2.1059	2.1036
C3	1.3445	2.4475		3.6718	2.0915	2.6871	1.0738	1.0761	4.5503	4.0127
C4	2.4475	1.3445	3.6718		2.6871	2.0915	4.5503	4.0127	1.0738	1.0761
H5	1.0727	2.1818	2.0915	2.6871		3.1158	2.4194	3.0497	3.7574	2.4642
H6	2.1818	1.0727	2.6871	2.0915	3.1158		3.7574	2.4642	2.4194	3.0497
H7	2.1059	3.4262	1.0738	4.5503	2.4194	3.7574		1.8525	5.4985	4.7121
H8	2.1036	2.6740	1.0761	4.0127	3.0497	2.4642	1.8525		4.7121	4.5867
H9	3.4262	2.1059	4.5503	1.0738	3.7574	2.4194	5.4985	4.7121		1.8525
H10	2.6740	2.1036	4.0127	1.0761	2.4642	3.0497	4.7121	4.5867	1.8525

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	121.945	C1	C2	H6	118.652
C1	C3	H7	120.697	C1	C3	H8	120.296
C2	C1	C3	121.945	C2	C1	H5	118.652
C2	C4	H9	120.697	C2	C4	H10	120.296
C3	C1	H5	119.403	C4	C2	H6	119.403
H7	C3	H8	119.007	H9	C4	H10	119.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.096
2	C	-0.096
3	C	-0.401
4	C	-0.401
5	H	0.160
6	H	0.160
7	H	0.171
8	H	0.166
9	H	0.171
10	H	0.166

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	-22.259	0.021	0.000
y	0.021	-22.456	0.000
z	0.000	0.000	-28.057

Traceless
	x	y	z
x	2.998	0.021	0.000
y	0.021	2.702	0.000
z	0.000	0.000	-5.700

Polar
3z²-r²	-11.400
x²-y²	0.198
xy	0.021
xz	0.000
yz	0.000

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

	x	y	z
x	6.112	1.579	0.000
y	1.579	10.979	0.000
z	0.000	0.000	2.306

<r²> (average value of r²) Å²

<r²>	93.586
(<r²>)^1/2	9.674

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-155.927192
Energy at 298.15K	-155.932585
HF Energy	-155.927192
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3107	5.95
2	A	3195	3030	6.56
3	A	3181	3017	27.07
4	A	1738	1649	1.63
5	A	1495	1418	9.06
6	A	1370	1299	0.02
7	A	1089	1033	0.01
8	A	1030	977	1.51
9	A	966	917	6.15
10	A	903	857	0.52
11	A	772	732	4.41
12	A	287	272	0.00
13	A	178	169	0.08
14	B	3274	3106	23.38
15	B	3186	3022	9.18
16	B	3175	3012	8.14
17	B	1749	1659	2.94
18	B	1462	1387	1.68
19	B	1335	1266	0.35
20	B	1121	1063	6.16
21	B	1045	991	25.26
22	B	966	916	83.71
23	B	627	595	6.55
24	B	481	457	11.92

Unscaled Zero Point Vibrational Energy (zpe) 18950.4 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 17974.4 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 wB97X-D/6-31G*

A	B	C
0.71601	0.18855	0.15300

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.113	0.728	0.551
C2	-0.113	-0.728	0.551
C3	-0.113	1.534	-0.489
C4	0.113	-1.534	-0.489
H5	0.476	1.154	1.486
H6	-0.476	-1.154	1.486
H7	0.088	2.601	-0.434
H8	-0.518	1.157	-1.425
H9	-0.088	-2.601	-0.434
H10	0.518	-1.157	-1.425

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4735	1.3347	2.4897	1.0902	2.1826	2.1158	2.1179	3.4771	2.7606
C2	1.4735		2.4897	1.3347	2.1826	1.0902	3.4771	2.7606	2.1158	2.1179
C3	1.3347	2.4897		3.0766	2.0958	3.3554	1.0865	1.0878	4.1352	2.9179
C4	2.4897	1.3347	3.0766		3.3554	2.0958	4.1352	2.9179	1.0865	1.0878
H5	1.0902	2.1826	2.0958	3.3554		2.4968	2.4353	3.0764	4.2546	3.7171
H6	2.1826	1.0902	3.3554	2.0958	2.4968		4.2546	3.7171	2.4353	3.0764
H7	2.1158	3.4771	1.0865	4.1352	2.4353	4.2546		1.8532	5.2042	3.9095
H8	2.1179	2.7606	1.0878	2.9179	3.0764	3.7171	1.8532		3.9095	2.5344
H9	3.4771	2.1158	4.1352	1.0865	4.2546	2.4353	5.2042	3.9095		1.8532
H10	2.7606	2.1179	2.9179	1.0878	3.7171	3.0764	3.9095	2.5344	1.8532

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	124.824	C1	C2	H6	115.914
C1	C3	H7	121.485	C1	C3	H8	121.584
C2	C1	C3	124.824	C2	C1	H5	115.914
C2	C4	H9	121.485	C2	C4	H10	121.584
C3	C1	H5	119.256	C4	C2	H6	119.256
H7	C3	H8	116.926	H9	C4	H10	116.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.123
3	C	-0.376
4	C	-0.376
5	H	0.164
6	H	0.164
7	H	0.168
8	H	0.167
9	H	0.168
10	H	0.167

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	0.123	0.123
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.384	0.732	0.000
y	0.732	-22.611	0.000
z	0.000	0.000	-22.556

Traceless
	x	y	z
x	-4.801	0.732	0.000
y	0.732	2.359	0.000
z	0.000	0.000	2.442

Polar
3z²-r²	4.883
x²-y²	-4.773
xy	0.732
xz	0.000
yz	0.000

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

	x	y	z
x	2.777	0.028	0.000
y	0.028	8.681	0.000
z	0.000	0.000	6.599

<r²> (average value of r²) Å²

<r²>	85.120
(<r²>)^1/2	9.226

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

using model chemistry: wB97X-D/6-31G*

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: wB97X-D/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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