CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31G**

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-155.783401
Energy at 298.15K	-155.788745
HF Energy	-155.783401
Nuclear repulsion energy	104.883692

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3124	6.02
2	A	3195	3045	0.69
3	A	3182	3033	28.36
4	A	1722	1641	1.49
5	A	1484	1415	8.99
6	A	1356	1293	0.07
7	A	1080	1029	0.02
8	A	1027	978	1.54
9	A	943	898	5.03
10	A	903	861	0.75
11	A	763	727	3.71
12	A	273	260	0.00
13	A	168	160	0.12
14	B	3276	3123	17.86
15	B	3190	3040	6.30
16	B	3172	3023	9.86
17	B	1736	1654	2.33
18	B	1452	1384	1.89
19	B	1323	1261	0.24
20	B	1112	1060	6.75
21	B	1041	992	28.99
22	B	943	899	80.66
23	B	618	589	6.16
24	B	474	451	11.96

Unscaled Zero Point Vibrational Energy (zpe) 18853.9 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 17969.6 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/6-31G**

A	B	C
0.71621	0.18863	0.15266

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	0.726	0.554
C2	-0.099	-0.726	0.554
C3	-0.099	1.533	-0.493
C4	0.099	-1.533	-0.493
H5	0.414	1.165	1.501
H6	-0.414	-1.165	1.501
H7	0.087	2.601	-0.429
H8	-0.467	1.153	-1.443
H9	-0.087	-2.601	-0.429
H10	0.467	-1.153	-1.443

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4655	1.3364	2.4898	1.0904	2.1764	2.1171	2.1190	3.4743	2.7666
C2	1.4655		2.4898	1.3364	2.1764	1.0904	3.4743	2.7666	2.1171	2.1190
C3	1.3364	2.4898		3.0722	2.0914	3.3697	1.0861	1.0874	4.1344	2.9046
C4	2.4898	1.3364	3.0722		3.3697	2.0914	4.1344	2.9046	1.0861	1.0874
H5	1.0904	2.1764	2.0914	3.3697		2.4731	2.4277	3.0729	4.2616	3.7475
H6	2.1764	1.0904	3.3697	2.0914	2.4731		4.2616	3.7475	2.4277	3.0729
H7	2.1171	3.4743	1.0861	4.1344	2.4277	4.2616		1.8526	5.2049	3.9069
H8	2.1190	2.7666	1.0874	2.9046	3.0729	3.7475	1.8526		3.9069	2.4878
H9	3.4743	2.1171	4.1344	1.0861	4.2616	2.4277	5.2049	3.9069		1.8526
H10	2.7666	2.1190	2.9046	1.0874	3.7475	3.0729	3.9069	2.4878	1.8526

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	125.328	C1	C2	H6	115.978
C1	C3	H7	121.490	C1	C3	H8	121.566
C2	C1	C3	125.328	C2	C1	H5	115.978
C2	C4	H9	121.490	C2	C4	H10	121.566
C3	C1	H5	118.682	C4	C2	H6	118.682
H7	C3	H8	116.938	H9	C4	H10	116.938

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	C	-0.128
3	C	-0.383
4	C	-0.383
5	H	0.167
6	H	0.167
7	H	0.172
8	H	0.172
9	H	0.172
10	H	0.172

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	0.114	0.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.517	0.712	0.000
y	0.712	-22.611	0.000
z	0.000	0.000	-22.549

Traceless
	x	y	z
x	-4.937	0.712	0.000
y	0.712	2.422	0.000
z	0.000	0.000	2.515

Polar
3z²-r²	5.030
x²-y²	-4.906
xy	0.712
xz	0.000
yz	0.000

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

	x	y	z
x	2.737	0.035	0.000
y	0.035	8.851	0.000
z	0.000	0.000	6.573

<r²> (average value of r²) Å²

<r²>	85.225
(<r²>)^1/2	9.232

	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/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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