CCCBDB calculation results Page

using model chemistry: PBE1PBE/cc-pVDZ

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 PBE1PBE/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-155.795568
Energy at 298.15K	-155.800897
HF Energy	-155.795568
Nuclear repulsion energy	104.625559

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3144	3.97
2	A	3181	3059	6.79
3	A	3165	3043	15.30
4	A	1714	1648	1.71
5	A	1445	1389	10.41
6	A	1332	1280	0.21
7	A	1065	1024	0.03
8	A	1017	978	1.78
9	A	939	903	4.45
10	A	897	863	0.79
11	A	758	729	3.28
12	A	272	262	0.00
13	A	163	156	0.25
14	B	3269	3143	11.42
15	B	3170	3048	6.86
16	B	3160	3039	5.39
17	B	1718	1652	3.10
18	B	1409	1355	2.80
19	B	1299	1249	0.26
20	B	1095	1053	6.18
21	B	1030	991	26.08
22	B	939	903	65.94
23	B	614	590	6.51
24	B	470	452	11.78

Unscaled Zero Point Vibrational Energy (zpe) 18695.1 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 17975.3 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 PBE1PBE/cc-pVDZ

A	B	C
0.71529	0.18756	0.15192

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	0.726	0.553
C2	-0.099	-0.726	0.553
C3	-0.099	1.538	-0.493
C4	0.099	-1.538	-0.493
H5	0.414	1.166	1.507
H6	-0.414	-1.166	1.507
H7	0.089	2.611	-0.419
H8	-0.468	1.157	-1.449
H9	-0.089	-2.611	-0.419
H10	0.468	-1.157	-1.449

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4659	1.3386	2.4942	1.0962	2.1802	2.1210	2.1252	3.4813	2.7738
C2	1.4659		2.4942	1.3386	2.1802	1.0962	3.4813	2.7738	2.1210	2.1252
C3	1.3386	2.4942		3.0822	2.0971	3.3778	1.0920	1.0936	4.1498	2.9154
C4	2.4942	1.3386	3.0822		3.3778	2.0971	4.1498	2.9154	1.0920	1.0936
H5	1.0962	2.1802	2.0971	3.3778		2.4750	2.4294	3.0844	4.2698	3.7602
H6	2.1802	1.0962	3.3778	2.0971	2.4750		4.2698	3.7602	2.4294	3.0844
H7	2.1210	3.4813	1.0920	4.1498	2.4294	4.2698		1.8667	5.2254	3.9250
H8	2.1252	2.7738	1.0936	2.9154	3.0844	3.7602	1.8667		3.9250	2.4964
H9	3.4813	2.1210	4.1498	1.0920	4.2698	2.4294	5.2254	3.9250		1.8667
H10	2.7738	2.1252	2.9154	1.0936	3.7602	3.0844	3.9250	2.4964	1.8667

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	125.520	C1	C2	H6	115.877
C1	C3	H7	121.197	C1	C3	H8	121.475
C2	C1	C3	125.520	C2	C1	H5	115.877
C2	C4	H9	121.197	C2	C4	H10	121.475
C3	C1	H5	118.589	C4	C2	H6	118.589
H7	C3	H8	117.322	H9	C4	H10	117.322

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.084
2	C	-0.084
3	C	-0.024
4	C	-0.024
5	H	0.021
6	H	0.021
7	H	0.046
8	H	0.041
9	H	0.046
10	H	0.041

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	0.113	0.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.762	0.662	0.000
y	0.662	-23.023	0.000
z	0.000	0.000	-22.990

Traceless
	x	y	z
x	-4.755	0.662	0.000
y	0.662	2.353	0.000
z	0.000	0.000	2.402

Polar
3z²-r²	4.804
x²-y²	-4.739
xy	0.662
xz	0.000
yz	0.000

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

	x	y	z
x	3.205	0.016	0.000
y	0.016	9.294	0.000
z	0.000	0.000	6.984

<r²> (average value of r²) Å²

<r²>	85.816
(<r²>)^1/2	9.264

	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: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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