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/cc-pVDZ

	hartrees
Energy at 0K	-155.911560
Energy at 298.15K	-155.916859
Nuclear repulsion energy	102.609819

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3152	3157	0.00
2	A_g	3060	3064	0.00
3	A_g	3043	3048	0.00
4	A_g	1644	1647	0.00
5	A_g	1417	1419	0.00
6	A_g	1270	1272	0.00
7	A_g	1192	1194	0.00
8	A_g	879	881	0.00
9	A_g	505	506	0.00
10	A_u	1025	1027	21.13
11	A_u	886	888	54.68
12	A_u	524	525	6.30
13	A_u	182	182	0.25
14	B_g	962	964	0.00
15	B_g	890	892	0.00
16	B_g	756	757	0.00
17	B_u	3152	3157	30.57
18	B_u	3058	3063	5.62
19	B_u	3054	3059	34.47
20	B_u	1598	1600	13.21
21	B_u	1361	1363	2.89
22	B_u	1271	1273	2.55
23	B_u	971	972	1.87
24	B_u	294	295	2.43

Unscaled Zero Point Vibrational Energy (zpe) 18073.3 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 18102.2 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/cc-pVDZ

A	B	C
1.38716	0.14456	0.13092

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.731
C2	0.000	-0.731
C3	1.116	1.499
C4	-1.116	-1.499
H5	-0.991	1.219
H6	0.991	-1.219
H7	1.059	2.596
H8	2.121	1.048
H9	-1.059	-2.596
H10	-2.121	-1.048

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4627	1.3546	2.4940	1.1043	2.1878	2.1450	2.1444	3.4923	2.7685
C2	1.4627		2.4940	1.3546	2.1878	1.1043	3.4923	2.7685	2.1450	2.1444
C3	1.3546	2.4940		3.7377	2.1251	2.7213	1.0989	1.1013	4.6374	4.1189
C4	2.4940	1.3546	3.7377		2.7213	2.1251	4.6374	4.1189	1.0989	1.1013
H5	1.1043	2.1878	2.1251	2.7213		3.1421	2.4695	3.1161	3.8164	2.5336
H6	2.1878	1.1043	2.7213	2.1251	3.1421		3.8164	2.5336	2.4695	3.1161
H7	2.1450	3.4923	1.0989	4.6374	2.4695	3.8164		1.8772	5.6085	4.8370
H8	2.1444	2.7685	1.1013	4.1189	3.1161	2.5336	1.8772		4.8370	4.7314
H9	3.4923	2.1450	4.6374	1.0989	3.8164	2.4695	5.6085	4.8370		1.8772
H10	2.7685	2.1444	4.1189	1.1013	2.5336	3.1161	4.8370	4.7314	1.8772

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	124.522	C1	C2	H6	116.231
C1	C3	H7	121.566	C1	C3	H8	121.310
C2	C1	C3	124.522	C2	C1	H5	116.231
C2	C4	H9	121.566	C2	C4	H10	121.310
C3	C1	H5	119.247	C4	C2	H6	119.247
H7	C3	H8	117.124	H9	C4	H10	117.124

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.003
2	C	0.003
3	C	0.048
4	C	0.048
5	H	-0.047
6	H	-0.047
7	H	0.002
8	H	-0.006
9	H	0.002
10	H	-0.006

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	-23.530	-0.105	0.000
y	-0.105	-23.481	0.000
z	0.000	0.000	-28.148

Traceless
	x	y	z
x	2.284	-0.105	0.000
y	-0.105	2.358	0.000
z	0.000	0.000	-4.643

Polar
3z²-r²	-9.285
x²-y²	-0.049
xy	-0.105
xz	0.000
yz	0.000

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

	x	y	z
x	8.952	3.072	0.000
y	3.072	9.917	0.000
z	0.000	0.000	2.821

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-155.905499
Energy at 298.15K	-155.910691
HF Energy	-155.905499
Nuclear repulsion energy	103.571968

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3158	9.13
2	A	3066	3071	1.03
3	A	3055	3060	35.35
4	A	1613	1615	1.95
5	A	1410	1412	5.53
6	A	1304	1306	0.43
7	A	1035	1037	0.02
8	A	992	993	0.91
9	A	893	895	2.15
10	A	863	864	0.39
11	A	730	731	1.53
12	A	270	271	0.00
13	A	132	132	0.28
14	B	3151	3156	19.94
15	B	3060	3065	5.02
16	B	3043	3048	11.05
17	B	1640	1643	2.41
18	B	1381	1383	1.58
19	B	1270	1272	0.21
20	B	1074	1076	5.64
21	B	995	997	21.40
22	B	894	896	51.11
23	B	589	590	4.73
24	B	469	470	9.09

Unscaled Zero Point Vibrational Energy (zpe) 18040.5 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 18069.4 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 BLYP/cc-pVDZ

A	B	C
0.70672	0.18320	0.14750

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.078	0.734	0.559
C2	-0.078	-0.734	0.559
C3	-0.078	1.562	-0.500
C4	0.078	-1.562	-0.500
H5	0.327	1.181	1.538
H6	-0.327	-1.181	1.538
H7	0.078	2.645	-0.402
H8	-0.379	1.187	-1.490
H9	-0.078	-2.645	-0.402
H10	0.379	-1.187	-1.490

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4764	1.3531	2.5281	1.1040	2.1882	2.1390	2.1483	3.5166	2.8254
C2	1.4764		2.5281	1.3531	2.1882	1.1040	3.5166	2.8254	2.1390	2.1483
C3	1.3531	2.5281		3.1270	2.1120	3.4255	1.0992	1.1006	4.2078	2.9575
C4	2.5281	1.3531	3.1270		3.4255	2.1120	4.2078	2.9575	1.0992	1.1006
H5	1.1040	2.1882	2.1120	3.4255		2.4504	2.4426	3.1091	4.3083	3.8444
H6	2.1882	1.1040	3.4255	2.1120	2.4504		4.3083	3.8444	2.4426	3.1091
H7	2.1390	3.5166	1.0992	4.2078	2.4426	4.3083		1.8760	5.2926	3.9956
H8	2.1483	2.8254	1.1006	2.9575	3.1091	3.8444	1.8760		3.9956	2.4932
H9	3.5166	2.1390	4.2078	1.0992	4.3083	2.4426	5.2926	3.9956		1.8760
H10	2.8254	2.1483	2.9575	1.1006	3.8444	3.1091	3.9956	2.4932	1.8760

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	126.573	C1	C2	H6	115.232
C1	C3	H7	121.088	C1	C3	H8	121.876
C2	C1	C3	126.573	C2	C1	H5	115.232
C2	C4	H9	121.088	C2	C4	H10	121.876
C3	C1	H5	118.181	C4	C2	H6	118.181
H7	C3	H8	117.030	H9	C4	H10	117.030

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.020
2	C	-0.020
3	C	0.055
4	C	0.055
5	H	-0.034
6	H	-0.034
7	H	0.002
8	H	-0.002
9	H	0.002
10	H	-0.002

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	0.117	0.117
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.810	0.460	0.000
y	0.460	-23.574	0.000
z	0.000	0.000	-23.480

Traceless
	x	y	z
x	-4.283	0.460	0.000
y	0.460	2.071	0.000
z	0.000	0.000	2.212

Polar
3z²-r²	4.424
x²-y²	-4.236
xy	0.460
xz	0.000
yz	0.000

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

	x	y	z
x	3.077	0.055	0.000
y	0.055	9.967	0.000
z	0.000	0.000	7.260

<r²> (average value of r²) Å²

<r²>	87.819
(<r²>)^1/2	9.371

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

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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