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	-155.827925
Energy at 298.15K	-155.833271
HF Energy	-155.827925
Nuclear repulsion energy	105.042669

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	3116	7.81
2	A	3166	3038	6.05
3	A	3153	3026	29.42
4	A	1705	1636	2.34
5	A	1472	1412	11.58
6	A	1349	1295	0.06
7	A	1077	1033	0.00
8	A	1016	975	2.53
9	A	937	899	7.20
10	A	899	862	1.22
11	A	760	729	4.80
12	A	273	262	0.00
13	A	172	165	0.19
14	B	3246	3115	23.95
15	B	3157	3030	10.08
16	B	3146	3019	8.16
17	B	1717	1648	3.86
18	B	1440	1382	2.85
19	B	1315	1262	0.23
20	B	1110	1065	6.21
21	B	1034	992	34.65
22	B	937	899	88.41
23	B	624	598	8.98
24	B	468	449	15.87

Unscaled Zero Point Vibrational Energy (zpe) 18710.2 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 17954.3 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 HSEh1PBE/6-311G*

A	B	C
0.72269	0.18830	0.15319

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	0.105	0.724	0.549
C2	-0.105	-0.724	0.549
C3	-0.105	1.534	-0.488
C4	0.105	-1.534	-0.488
H5	0.441	1.158	1.490
H6	-0.441	-1.158	1.490
H7	0.091	2.599	-0.424
H8	-0.497	1.162	-1.431
H9	-0.091	-2.599	-0.424
H10	0.497	-1.162	-1.431

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4635	1.3329	2.4850	1.0895	2.1743	2.1124	2.1153	3.4682	2.7622
C2	1.4635		2.4850	1.3329	2.1743	1.0895	3.4682	2.7622	2.1124	2.1153
C3	1.3329	2.4850		3.0749	2.0869	3.3579	1.0849	1.0863	4.1333	2.9182
C4	2.4850	1.3329	3.0749		3.3579	2.0869	4.1333	2.9182	1.0849	1.0863
H5	1.0895	2.1743	2.0869	3.3579		2.4789	2.4214	3.0681	4.2502	3.7307
H6	2.1743	1.0895	3.3579	2.0869	2.4789		4.2502	3.7307	2.4214	3.0681
H7	2.1124	3.4682	1.0849	4.1333	2.4214	4.2502		1.8506	5.2010	3.9141
H8	2.1153	2.7622	1.0863	2.9182	3.0681	3.7307	1.8506		3.9141	2.5267
H9	3.4682	2.1124	4.1333	1.0849	4.2502	2.4214	5.2010	3.9141		1.8506
H10	2.7622	2.1153	2.9182	1.0863	3.7307	3.0681	3.9141	2.5267	1.8506

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	125.340	C1	C2	H6	116.019
C1	C3	H7	121.443	C1	C3	H8	121.609
C2	C1	C3	125.340	C2	C1	H5	116.019
C2	C4	H9	121.443	C2	C4	H10	121.609
C3	C1	H5	118.628	C4	C2	H6	118.628
H7	C3	H8	116.939	H9	C4	H10	116.939

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.206
2	C	-0.206
3	C	-0.442
4	C	-0.442
5	H	0.207
6	H	0.207
7	H	0.221
8	H	0.220
9	H	0.221
10	H	0.220

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	0.124	0.124
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.208	0.805	0.000
y	0.805	-22.958	0.000
z	0.000	0.000	-22.948

Traceless
	x	y	z
x	-5.255	0.805	0.000
y	0.805	2.620	0.000
z	0.000	0.000	2.635

Polar
3z²-r²	5.270
x²-y²	-5.250
xy	0.805
xz	0.000
yz	0.000

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

	x	y	z
x	3.529	-0.041	0.000
y	-0.041	9.206	0.000
z	0.000	0.000	6.931

<r²> (average value of r²) Å²

<r²>	85.390
(<r²>)^1/2	9.241

	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)