CCCBDB calculation results Page

using model chemistry: LSDA/6-31+G**

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 LSDA/6-31+G**

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

Geometric Data calculated at LSDA/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-155.094144
Energy at 298.15K	-155.099364
HF Energy	-155.094144
Nuclear repulsion energy	104.928249

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3137	2.69
2	A	3093	3046	3.94
3	A	3083	3037	14.87
4	A	1662	1637	2.26
5	A	1402	1381	14.31
6	A	1285	1265	0.36
7	A	1039	1024	0.15
8	A	972	957	1.94
9	A	894	881	3.26
10	A	877	864	3.99
11	A	730	720	3.82
12	A	264	260	0.00
13	A	169	167	0.25
14	B	3184	3137	7.95
15	B	3086	3040	1.10
16	B	3078	3031	7.62
17	B	1669	1644	5.77
18	B	1363	1343	4.44
19	B	1249	1231	0.68
20	B	1056	1040	7.25
21	B	984	969	33.65
22	B	892	879	93.78
23	B	598	589	11.12
24	B	457	450	17.88

Unscaled Zero Point Vibrational Energy (zpe) 18135.3 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 17863.3 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 LSDA/6-31+G**

A	B	C
0.70289	0.19197	0.15411

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	0.720	0.562
C2	-0.097	-0.720	0.562
C3	-0.097	1.518	-0.498
C4	0.097	-1.518	-0.498
H5	0.404	1.174	1.515
H6	-0.404	-1.174	1.515
H7	0.090	2.595	-0.447
H8	-0.467	1.114	-1.448
H9	-0.090	-2.595	-0.447
H10	0.467	-1.114	-1.448

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4527	1.3407	2.4761	1.0996	2.1782	2.1291	2.1245	3.4699	2.7461
C2	1.4527		2.4761	1.3407	2.1782	1.0996	3.4699	2.7461	2.1291	2.1245
C3	1.3407	2.4761		3.0419	2.1028	3.3751	1.0942	1.0971	4.1130	2.8543
C4	2.4761	1.3407	3.0419		3.3751	2.1028	4.1130	2.8543	1.0942	1.0971
H5	1.0996	2.1782	2.1028	3.3751		2.4823	2.4429	3.0894	4.2772	3.7441
H6	2.1782	1.0996	3.3751	2.1028	2.4823		4.2772	3.7441	2.4429	3.0894
H7	2.1291	3.4699	1.0942	4.1130	2.4429	4.2772		1.8726	5.1928	3.8600
H8	2.1245	2.7461	1.0971	2.8543	3.0894	3.7441	1.8726		3.8600	2.4158
H9	3.4699	2.1291	4.1130	1.0942	4.2772	2.4429	5.1928	3.8600		1.8726
H10	2.7461	2.1245	2.8543	1.0971	3.7441	3.0894	3.8600	2.4158	1.8726

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	124.806	C1	C2	H6	116.491
C1	C3	H7	121.620	C1	C3	H8	120.946
C2	C1	C3	124.806	C2	C1	H5	116.491
C2	C4	H9	121.620	C2	C4	H10	120.946
C3	C1	H5	118.690	C4	C2	H6	118.690
H7	C3	H8	117.426	H9	C4	H10	117.426

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.062
2	C	-0.062
3	C	-0.424
4	C	-0.424
5	H	0.159
6	H	0.159
7	H	0.166
8	H	0.161
9	H	0.166
10	H	0.161

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	0.125	0.125
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.848	0.844	0.000
y	0.844	-23.465	0.000
z	0.000	0.000	-23.341

Traceless
	x	y	z
x	-5.445	0.844	0.000
y	0.844	2.630	0.000
z	0.000	0.000	2.815

Polar
3z²-r²	5.630
x²-y²	-5.384
xy	0.844
xz	0.000
yz	0.000

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

	x	y	z
x	5.040	-0.114	0.000
y	-0.114	10.200	0.000
z	0.000	0.000	7.730

<r²> (average value of r²) Å²

<r²>	85.274
(<r²>)^1/2	9.234

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

using model chemistry: LSDA/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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