CCCBDB calculation results Page

using model chemistry: HSEh1PBE/3-21G*

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/3-21G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-154.946069
Energy at 298.15K	-154.951477
HF Energy	-154.946069
Nuclear repulsion energy	105.025470

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3135	4.90
2	A	3185	3057	3.45
3	A	3173	3046	14.49
4	A	1696	1628	1.90
5	A	1510	1450	12.12
6	A	1386	1330	0.00
7	A	1105	1061	0.08
8	A	1037	995	1.09
9	A	975	936	7.70
10	A	898	862	0.89
11	A	772	741	4.93
12	A	285	274	0.03
13	A	166	159	0.08
14	B	3263	3132	16.66
15	B	3177	3049	4.49
16	B	3165	3038	7.08
17	B	1722	1653	1.53
18	B	1490	1430	3.58
19	B	1353	1298	0.09
20	B	1147	1101	9.57
21	B	1050	1008	31.85
22	B	977	938	115.21
23	B	642	616	7.27
24	B	483	463	16.70

Unscaled Zero Point Vibrational Energy (zpe) 18960.8 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 18200.4 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/3-21G*

A	B	C
0.71013	0.19033	0.15378

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	0.727	0.558
C2	-0.103	-0.727	0.558
C3	-0.103	1.523	-0.494
C4	0.103	-1.523	-0.494
H5	0.431	1.163	1.500
H6	-0.431	-1.163	1.500
H7	0.087	2.590	-0.446
H8	-0.485	1.132	-1.433
H9	-0.087	-2.590	-0.446
H10	0.485	-1.132	-1.433

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4687	1.3352	2.4839	1.0890	2.1786	2.1166	2.1151	3.4712	2.7509
C2	1.4687		2.4839	1.3352	2.1786	1.0890	3.4712	2.7509	2.1166	2.1151
C3	1.3352	2.4839		3.0531	2.0958	3.3617	1.0850	1.0863	4.1137	2.8772
C4	2.4839	1.3352	3.0531		3.3617	2.0958	4.1137	2.8772	1.0850	1.0863
H5	1.0890	2.1786	2.0958	3.3617		2.4805	2.4381	3.0732	4.2597	3.7253
H6	2.1786	1.0890	3.3617	2.0958	2.4805		4.2597	3.7253	2.4381	3.0732
H7	2.1166	3.4712	1.0850	4.1137	2.4381	4.2597		1.8510	5.1836	3.8718
H8	2.1151	2.7509	1.0863	2.8772	3.0732	3.7253	1.8510		3.8718	2.4633
H9	3.4712	2.1166	4.1137	1.0850	4.2597	2.4381	5.1836	3.8718		1.8510
H10	2.7509	2.1151	2.8772	1.0863	3.7253	3.0732	3.8718	2.4633	1.8510

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	124.654	C1	C2	H6	116.018
C1	C3	H7	121.640	C1	C3	H8	121.389
C2	C1	C3	124.654	C2	C1	H5	116.018
C2	C4	H9	121.640	C2	C4	H10	121.389
C3	C1	H5	119.320	C4	C2	H6	119.320
H7	C3	H8	116.964	H9	C4	H10	116.964

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.233
3	C	-0.413
4	C	-0.413
5	H	0.220
6	H	0.220
7	H	0.214
8	H	0.213
9	H	0.214
10	H	0.213

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	0.070	0.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.112	0.807	0.000
y	0.807	-22.564	0.000
z	0.000	0.000	-22.595

Traceless
	x	y	z
x	-5.532	0.807	0.000
y	0.807	2.789	0.000
z	0.000	0.000	2.743

Polar
3z²-r²	5.487
x²-y²	-5.548
xy	0.807
xz	0.000
yz	0.000

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

	x	y	z
x	2.196	0.056	0.000
y	0.056	8.317	0.000
z	0.000	0.000	6.211

<r²> (average value of r²) Å²

<r²>	84.908
(<r²>)^1/2	9.215

	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/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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