CCCBDB calculation results Page

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

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/6-31G**

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-155.085892
Energy at 298.15K	-155.091126
HF Energy	-155.085892
Nuclear repulsion energy	105.105608

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3130	2.99
2	A	3097	3039	2.72
3	A	3087	3029	15.97
4	A	1674	1642	1.75
5	A	1408	1381	12.50
6	A	1292	1267	0.56
7	A	1042	1023	0.13
8	A	981	963	1.11
9	A	892	875	1.31
10	A	880	863	2.49
11	A	736	722	3.20
12	A	267	262	0.00
13	A	172	168	0.17
14	B	3190	3130	8.66
15	B	3091	3033	0.92
16	B	3080	3023	8.94
17	B	1685	1654	1.73
18	B	1369	1343	4.52
19	B	1255	1232	0.16
20	B	1059	1039	6.82
21	B	993	974	26.56
22	B	888	871	77.09
23	B	597	586	6.50
24	B	464	455	10.89

Unscaled Zero Point Vibrational Energy (zpe) 18193.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 17852.8 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/6-31G**

A	B	C
0.70184	0.19349	0.15472

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.092	0.720	0.564
C2	-0.092	-0.720	0.564
C3	-0.092	1.511	-0.499
C4	0.092	-1.511	-0.499
H5	0.384	1.177	1.519
H6	-0.384	-1.177	1.519
H7	0.089	2.589	-0.454
H8	-0.445	1.100	-1.452
H9	-0.089	-2.589	-0.454
H10	0.445	-1.100	-1.452

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4515	1.3381	2.4718	1.0991	2.1770	2.1282	2.1205	3.4667	2.7386
C2	1.4515		2.4718	1.3381	2.1770	1.0991	3.4667	2.7386	2.1282	2.1205
C3	1.3381	2.4718		3.0284	2.1009	3.3751	1.0936	1.0965	4.1008	2.8307
C4	2.4718	1.3381	3.0284		3.3751	2.1009	4.1008	2.8307	1.0936	1.0965
H5	1.0991	2.1770	2.1009	3.3751		2.4769	2.4441	3.0862	4.2783	3.7442
H6	2.1770	1.0991	3.3751	2.1009	2.4769		4.2783	3.7442	2.4441	3.0862
H7	2.1282	3.4667	1.0936	4.1008	2.4441	4.2783		1.8710	5.1813	3.8380
H8	2.1205	2.7386	1.0965	2.8307	3.0862	3.7442	1.8710		3.8380	2.3723
H9	3.4667	2.1282	4.1008	1.0936	4.2783	2.4441	5.1813	3.8380		1.8710
H10	2.7386	2.1205	2.8307	1.0965	3.7442	3.0862	3.8380	2.3723	1.8710

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	124.713	C1	C2	H6	116.515
C1	C3	H7	121.806	C1	C3	H8	120.826
C2	C1	C3	124.713	C2	C1	H5	116.515
C2	C4	H9	121.806	C2	C4	H10	120.826
C3	C1	H5	118.762	C4	C2	H6	118.762
H7	C3	H8	117.362	H9	C4	H10	117.362

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.075
2	C	-0.075
3	C	-0.296
4	C	-0.296
5	H	0.118
6	H	0.118
7	H	0.129
8	H	0.125
9	H	0.129
10	H	0.125

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	0.141	0.141
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.514	0.714	0.000
y	0.714	-22.649	0.000
z	0.000	0.000	-22.710

Traceless
	x	y	z
x	-4.835	0.714	0.000
y	0.714	2.463	0.000
z	0.000	0.000	2.372

Polar
3z²-r²	4.744
x²-y²	-4.865
xy	0.714
xz	0.000
yz	0.000

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

	x	y	z
x	2.798	0.107	0.000
y	0.107	9.201	0.000
z	0.000	0.000	6.801

<r²> (average value of r²) Å²

<r²>	84.367
(<r²>)^1/2	9.185

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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