CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-311G**

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 HSEh1PBE/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-155.838482
Energy at 298.15K	-155.843839
HF Energy	-155.838482
Nuclear repulsion energy	105.082040

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 HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3119	5.40
2	A	3164	3039	5.10
3	A	3152	3027	21.85
4	A	1698	1631	2.33
5	A	1460	1402	12.20
6	A	1340	1287	0.06
7	A	1070	1027	0.00
8	A	1020	979	2.16
9	A	947	909	6.64
10	A	895	859	0.96
11	A	762	731	4.22
12	A	273	262	0.00
13	A	170	163	0.26
14	B	3246	3118	17.07
15	B	3156	3031	6.33
16	B	3145	3021	7.75
17	B	1710	1642	3.85
18	B	1429	1372	3.08
19	B	1307	1256	0.26
20	B	1101	1058	6.15
21	B	1036	995	31.82
22	B	948	910	84.05
23	B	621	597	8.77
24	B	470	451	14.71

Unscaled Zero Point Vibrational Energy (zpe) 18682.4 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 17942.6 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 HSEh1PBE/6-311G**

A	B	C
0.72180	0.18874	0.15330

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	0.724	0.550
C2	-0.103	-0.724	0.550
C3	-0.103	1.532	-0.490
C4	0.103	-1.532	-0.490
H5	0.432	1.159	1.493
H6	-0.432	-1.159	1.493
H7	0.090	2.597	-0.424
H8	-0.487	1.155	-1.433
H9	-0.090	-2.597	-0.424
H10	0.487	-1.155	-1.433

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4635	1.3329	2.4847	1.0888	2.1734	2.1109	2.1133	3.4668	2.7587
C2	1.4635		2.4847	1.3329	2.1734	1.0888	3.4668	2.7587	2.1109	2.1133
C3	1.3329	2.4847		3.0714	2.0870	3.3588	1.0842	1.0858	4.1298	2.9083
C4	2.4847	1.3329	3.0714		3.3588	2.0870	4.1298	2.9083	1.0842	1.0858
H5	1.0888	2.1734	2.0870	3.3588		2.4747	2.4203	3.0664	4.2492	3.7303
H6	2.1734	1.0888	3.3588	2.0870	2.4747		4.2492	3.7303	2.4203	3.0664
H7	2.1109	3.4668	1.0842	4.1298	2.4203	4.2492		1.8521	5.1972	3.9053
H8	2.1133	2.7587	1.0858	2.9083	3.0664	3.7303	1.8521		3.9053	2.5068
H9	3.4668	2.1109	4.1298	1.0842	4.2492	2.4203	5.1972	3.9053		1.8521
H10	2.7587	2.1133	2.9083	1.0858	3.7303	3.0664	3.9053	2.5068	1.8521

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	125.307	C1	C2	H6	115.986
C1	C3	H7	121.349	C1	C3	H8	121.450
C2	C1	C3	125.307	C2	C1	H5	115.986
C2	C4	H9	121.349	C2	C4	H10	121.450
C3	C1	H5	118.692	C4	C2	H6	118.692
H7	C3	H8	117.194	H9	C4	H10	117.194

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.141
2	C	-0.141
3	C	-0.222
4	C	-0.222
5	H	0.116
6	H	0.116
7	H	0.124
8	H	0.122
9	H	0.124
10	H	0.122

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	-28.014	0.741	0.000
y	0.741	-23.035	0.000
z	0.000	0.000	-23.001

Traceless
	x	y	z
x	-4.996	0.741	0.000
y	0.741	2.473	0.000
z	0.000	0.000	2.523

Polar
3z²-r²	5.046
x²-y²	-4.979
xy	0.741
xz	0.000
yz	0.000

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

	x	y	z
x	3.637	-0.053	0.000
y	-0.053	9.281	0.000
z	0.000	0.000	7.025

<r²> (average value of r²) Å²

<r²>	85.283
(<r²>)^1/2	9.235

	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: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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