CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-155.805959
Energy at 298.15K	-155.811301
HF Energy	-155.805959
Nuclear repulsion energy	104.948309

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3124	5.68
2	A	3186	3041	3.09
3	A	3174	3029	24.74
4	A	1716	1637	1.54
5	A	1473	1405	9.32
6	A	1347	1286	0.09
7	A	1074	1025	0.01
8	A	1024	977	1.45
9	A	944	900	4.70
10	A	901	859	0.63
11	A	763	728	3.58
12	A	273	261	0.00
13	A	169	162	0.14
14	B	3272	3122	17.26
15	B	3180	3034	6.08
16	B	3166	3022	9.54
17	B	1730	1650	2.36
18	B	1439	1373	2.00
19	B	1313	1253	0.26
20	B	1106	1055	6.46
21	B	1039	991	27.09
22	B	944	901	76.65
23	B	618	590	6.04
24	B	474	452	11.28

Unscaled Zero Point Vibrational Energy (zpe) 18798.2 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 17939.1 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/6-31G**

A	B	C
0.71637	0.18899	0.15290

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

Geometric Data calculated at HSEh1PBE/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	1.531	-0.493
C4	0.099	-1.531	-0.493
H5	0.413	1.165	1.501
H6	-0.413	-1.165	1.501
H7	0.088	2.599	-0.430
H8	-0.467	1.149	-1.441
H9	-0.088	-2.599	-0.430
H10	0.467	-1.149	-1.441

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4648	1.3360	2.4882	1.0898	2.1758	2.1157	2.1168	3.4719	2.7627
C2	1.4648		2.4882	1.3360	2.1758	1.0898	3.4719	2.7627	2.1157	2.1168
C3	1.3360	2.4882		3.0691	2.0905	3.3684	1.0852	1.0867	4.1304	2.8990
C4	2.4882	1.3360	3.0691		3.3684	2.0905	4.1304	2.8990	1.0852	1.0867
H5	1.0898	2.1758	2.0905	3.3684		2.4731	2.4261	3.0706	4.2597	3.7435
H6	2.1758	1.0898	3.3684	2.0905	2.4731		4.2597	3.7435	2.4261	3.0706
H7	2.1157	3.4719	1.0852	4.1304	2.4261	4.2597		1.8525	5.2000	3.9001
H8	2.1168	2.7627	1.0867	2.8990	3.0706	3.7435	1.8525		3.9001	2.4806
H9	3.4719	2.1157	4.1304	1.0852	4.2597	2.4261	5.2000	3.9001		1.8525
H10	2.7627	2.1168	2.8990	1.0867	3.7435	3.0706	3.9001	2.4806	1.8525

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	125.284	C1	C2	H6	116.022
C1	C3	H7	121.466	C1	C3	H8	121.462
C2	C1	C3	125.284	C2	C1	H5	116.022
C2	C4	H9	121.466	C2	C4	H10	121.462
C3	C1	H5	118.682	C4	C2	H6	118.682
H7	C3	H8	117.066	H9	C4	H10	117.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.092
2	C	-0.092
3	C	-0.285
4	C	-0.285
5	H	0.122
6	H	0.122
7	H	0.128
8	H	0.127
9	H	0.128
10	H	0.127

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	-27.431	0.696	0.000
y	0.696	-22.668	0.000
z	0.000	0.000	-22.618

Traceless
	x	y	z
x	-4.788	0.696	0.000
y	0.696	2.356	0.000
z	0.000	0.000	2.432

Polar
3z²-r²	4.863
x²-y²	-4.763
xy	0.696
xz	0.000
yz	0.000

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

	x	y	z
x	2.810	0.037	0.000
y	0.037	8.936	0.000
z	0.000	0.000	6.654

<r²> (average value of r²) Å²

<r²>	85.120
(<r²>)^1/2	9.226

	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/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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