CCCBDB calculation results Page

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-155.816626
Energy at 298.15K	-155.821969
HF Energy	-155.816626
Nuclear repulsion energy	104.649605

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3141	4.40
2	A	3177	3057	7.81
3	A	3163	3043	15.98
4	A	1699	1635	1.93
5	A	1452	1397	12.08
6	A	1333	1282	0.06
7	A	1066	1025	0.06
8	A	1008	970	2.29
9	A	951	915	7.42
10	A	895	861	0.81
11	A	756	728	3.56
12	A	271	261	0.00
13	A	166	160	0.27
14	B	3263	3140	14.01
15	B	3166	3046	7.59
16	B	3159	3040	4.32
17	B	1706	1641	7.39
18	B	1418	1365	2.76
19	B	1302	1253	0.38
20	B	1095	1053	4.68
21	B	1023	984	29.42
22	B	952	916	77.05
23	B	616	593	9.83
24	B	467	450	15.53

Unscaled Zero Point Vibrational Energy (zpe) 18683.7 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 17977.5 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/aug-cc-pVDZ

A	B	C
0.71563	0.18738	0.15206

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	0.726	0.553
C2	-0.102	-0.726	0.553
C3	-0.102	1.538	-0.492
C4	0.102	-1.538	-0.492
H5	0.428	1.164	1.501
H6	-0.428	-1.164	1.501
H7	0.089	2.609	-0.421
H8	-0.484	1.161	-1.443
H9	-0.089	-2.609	-0.421
H10	0.484	-1.161	-1.443

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4657	1.3394	2.4935	1.0944	2.1801	2.1200	2.1248	3.4790	2.7727
C2	1.4657		2.4935	1.3394	2.1801	1.0944	3.4790	2.7727	2.1200	2.1248
C3	1.3394	2.4935		3.0835	2.0961	3.3738	1.0898	1.0913	4.1479	2.9216
C4	2.4935	1.3394	3.0835		3.3738	2.0961	4.1479	2.9216	1.0898	1.0913
H5	1.0944	2.1801	2.0961	3.3738		2.4813	2.4280	3.0816	4.2659	3.7519
H6	2.1801	1.0944	3.3738	2.0961	2.4813		4.2659	3.7519	2.4280	3.0816
H7	2.1200	3.4790	1.0898	4.1479	2.4280	4.2659		1.8620	5.2208	3.9262
H8	2.1248	2.7727	1.0913	2.9216	3.0816	3.7519	1.8620		3.9262	2.5163
H9	3.4790	2.1200	4.1479	1.0898	4.2659	2.4280	5.2208	3.9262		1.8620
H10	2.7727	2.1248	2.9216	1.0913	3.7519	3.0816	3.9262	2.5163	1.8620

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	125.410	C1	C2	H6	116.008
C1	C3	H7	121.209	C1	C3	H8	121.554
C2	C1	C3	125.410	C2	C1	H5	116.008
C2	C4	H9	121.209	C2	C4	H10	121.554
C3	C1	H5	118.566	C4	C2	H6	118.566
H7	C3	H8	117.229	H9	C4	H10	117.229

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.936
2	C	0.936
3	C	0.453
4	C	0.453
5	H	-0.526
6	H	-0.526
7	H	-0.408
8	H	-0.455
9	H	-0.408
10	H	-0.455

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	0.103	0.103
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.406	0.734	0.000
y	0.734	-23.544	0.000
z	0.000	0.000	-23.310

Traceless
	x	y	z
x	-4.979	0.734	0.000
y	0.734	2.314	0.000
z	0.000	0.000	2.664

Polar
3z²-r²	5.328
x²-y²	-4.862
xy	0.734
xz	0.000
yz	0.000

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

	x	y	z
x	5.613	-0.135	0.000
y	-0.135	10.386	0.000
z	0.000	0.000	7.851

<r²> (average value of r²) Å²

<r²>	86.104
(<r²>)^1/2	9.279

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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