CCCBDB calculation results Page

using model chemistry: PBEPBE/TZVP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBE/TZVP

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-155.818749
Energy at 298.15K	-155.823981
HF Energy	-155.818749
Nuclear repulsion energy	104.415411

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 PBEPBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3129	5.46
2	A	3079	3045	0.00
3	A	3070	3036	27.08
4	A	1623	1604	2.58
5	A	1420	1404	9.94
6	A	1306	1291	0.11
7	A	1040	1028	0.00
8	A	981	970	2.07
9	A	900	890	5.12
10	A	868	858	1.30
11	A	732	724	3.27
12	A	266	263	0.00
13	A	157	155	0.27
14	B	3163	3128	14.17
15	B	3076	3041	3.32
16	B	3059	3024	8.83
17	B	1645	1626	5.01
18	B	1391	1376	2.44
19	B	1273	1258	0.32
20	B	1073	1061	6.03
21	B	993	981	32.11
22	B	901	891	81.67
23	B	599	592	8.16
24	B	457	452	15.79

Unscaled Zero Point Vibrational Energy (zpe) 18116.9 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 17914.0 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 PBEPBE/TZVP

A	B	C
0.71490	0.18628	0.15082

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	0.727	0.554
C2	-0.095	-0.727	0.554
C3	-0.095	1.545	-0.494
C4	0.095	-1.545	-0.494
H5	0.396	1.166	1.512
H6	-0.396	-1.166	1.512
H7	0.087	2.618	-0.415
H8	-0.454	1.172	-1.456
H9	-0.087	-2.618	-0.415
H10	0.454	-1.172	-1.456

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4656	1.3431	2.5019	1.0960	2.1776	2.1252	2.1303	3.4869	2.7879
C2	1.4656		2.5019	1.3431	2.1776	1.0960	3.4869	2.7879	2.1252	2.1303
C3	1.3431	2.5019		3.0966	2.0992	3.3860	1.0908	1.0925	4.1643	2.9346
C4	2.5019	1.3431	3.0966		3.3860	2.0992	4.1643	2.9346	1.0908	1.0925
H5	1.0960	2.1776	2.0992	3.3860		2.4634	2.4322	3.0867	4.2739	3.7785
H6	2.1776	1.0960	3.3860	2.0992	2.4634		4.2739	3.7785	2.4322	3.0867
H7	2.1252	3.4869	1.0908	4.1643	2.4322	4.2739		1.8618	5.2391	3.9476
H8	2.1303	2.7879	1.0925	2.9346	3.0867	3.7785	1.8618		3.9476	2.5140
H9	3.4869	2.1252	4.1643	1.0908	4.2739	2.4322	5.2391	3.9476		1.8618
H10	2.7879	2.1303	2.9346	1.0925	3.7785	3.0867	3.9476	2.5140	1.8618

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	125.878	C1	C2	H6	115.684
C1	C3	H7	121.306	C1	C3	H8	121.669
C2	C1	C3	125.878	C2	C1	H5	115.684
C2	C4	H9	121.306	C2	C4	H10	121.669
C3	C1	H5	118.420	C4	C2	H6	118.420
H7	C3	H8	117.017	H9	C4	H10	117.017

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.099
2	C	-0.099
3	C	-0.261
4	C	-0.261
5	H	0.119
6	H	0.119
7	H	0.117
8	H	0.124
9	H	0.117
10	H	0.124

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	-28.508	0.722	0.000
y	0.722	-23.458	0.000
z	0.000	0.000	-23.363

Traceless
	x	y	z
x	-5.097	0.722	0.000
y	0.722	2.478	0.000
z	0.000	0.000	2.620

Polar
3z²-r²	5.239
x²-y²	-5.050
xy	0.722
xz	0.000
yz	0.000

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

	x	y	z
x	4.524	-0.087	0.000
y	-0.087	10.165	0.000
z	0.000	0.000	7.556

<r²> (average value of r²) Å²

<r²>	86.572
(<r²>)^1/2	9.304

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHCH2 (1,3-Butadiene)

using model chemistry: PBEPBE/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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