CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-154.933116
Energy at 298.15K	-154.938534
HF Energy	-154.933116
Nuclear repulsion energy	104.995469

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3136	4.77
2	A	3185	3059	3.48
3	A	3173	3048	13.73
4	A	1696	1629	1.85
5	A	1509	1449	12.22
6	A	1384	1329	0.01
7	A	1104	1061	0.08
8	A	1037	996	1.14
9	A	976	937	7.98
10	A	898	862	0.91
11	A	772	741	5.13
12	A	284	273	0.04
13	A	167	161	0.07
14	B	3263	3134	16.28
15	B	3177	3051	4.74
16	B	3165	3040	6.67
17	B	1722	1653	1.59
18	B	1488	1429	3.47
19	B	1351	1298	0.09
20	B	1146	1101	9.56
21	B	1050	1008	32.55
22	B	978	939	115.87
23	B	641	616	7.54
24	B	482	462	16.89

Unscaled Zero Point Vibrational Energy (zpe) 18955.8 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 18205.1 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 PBE1PBE/3-21G

A	B	C
0.70885	0.19033	0.15381

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.104	0.727	0.558
C2	-0.104	-0.727	0.558
C3	-0.104	1.523	-0.495
C4	0.104	-1.523	-0.495
H5	0.436	1.164	1.500
H6	-0.436	-1.164	1.500
H7	0.087	2.590	-0.449
H8	-0.490	1.130	-1.432
H9	-0.087	-2.590	-0.449
H10	0.490	-1.130	-1.432

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4699	1.3357	2.4842	1.0892	2.1805	2.1173	2.1154	3.4721	2.7495
C2	1.4699		2.4842	1.3357	2.1805	1.0892	3.4721	2.7495	2.1173	2.1154
C3	1.3357	2.4842		3.0523	2.0970	3.3619	1.0854	1.0866	4.1129	2.8756
C4	2.4842	1.3357	3.0523		3.3619	2.0970	4.1129	2.8756	1.0854	1.0866
H5	1.0892	2.1805	2.0970	3.3619		2.4852	2.4396	3.0743	4.2612	3.7225
H6	2.1805	1.0892	3.3619	2.0970	2.4852		4.2612	3.7225	2.4396	3.0743
H7	2.1173	3.4721	1.0854	4.1129	2.4396	4.2612		1.8520	5.1829	3.8691
H8	2.1154	2.7495	1.0866	2.8756	3.0743	3.7225	1.8520		3.8691	2.4639
H9	3.4721	2.1173	4.1129	1.0854	4.2612	2.4396	5.1829	3.8691		1.8520
H10	2.7495	2.1154	2.8756	1.0866	3.7225	3.0743	3.8691	2.4639	1.8520

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	124.546	C1	C2	H6	116.075
C1	C3	H7	121.633	C1	C3	H8	121.351
C2	C1	C3	124.546	C2	C1	H5	116.075
C2	C4	H9	121.633	C2	C4	H10	121.351
C3	C1	H5	119.370	C4	C2	H6	119.370
H7	C3	H8	117.009	H9	C4	H10	117.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.238
2	C	-0.238
3	C	-0.417
4	C	-0.417
5	H	0.223
6	H	0.223
7	H	0.216
8	H	0.215
9	H	0.216
10	H	0.215

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	0.068	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.134	0.821	0.000
y	0.821	-22.562	0.000
z	0.000	0.000	-22.597

Traceless
	x	y	z
x	-5.554	0.821	0.000
y	0.821	2.803	0.000
z	0.000	0.000	2.751

Polar
3z²-r²	5.503
x²-y²	-5.572
xy	0.821
xz	0.000
yz	0.000

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

	x	y	z
x	2.210	0.057	0.000
y	0.057	8.298	0.000
z	0.000	0.000	6.212

<r²> (average value of r²) Å²

<r²>	84.919
(<r²>)^1/2	9.215

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

using model chemistry: PBE1PBE/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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