CCCBDB calculation results Page

using model chemistry: B1B95/TZVP

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 B1B95/TZVP

Rotational Constants (cm^-1) from geometry optimized at B1B95/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-155.947914
Energy at 298.15K	-155.953321
HF Energy	-155.947914
Nuclear repulsion energy	105.425068

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 B1B95/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3120	4.95
2	A	3177	3040	4.44
3	A	3166	3030	20.08
4	A	1704	1630	2.25
5	A	1475	1411	11.11
6	A	1352	1293	0.00
7	A	1079	1032	0.04
8	A	1023	979	2.16
9	A	958	917	7.17
10	A	899	860	0.60
11	A	765	732	4.32
12	A	291	279	0.00
13	A	176	169	0.22
14	B	3258	3118	15.45
15	B	3168	3032	4.86
16	B	3159	3023	7.24
17	B	1718	1644	5.28
18	B	1441	1379	2.02
19	B	1316	1259	0.31
20	B	1109	1061	5.65
21	B	1038	993	28.10
22	B	958	916	88.81
23	B	622	596	9.20
24	B	474	453	16.18

Unscaled Zero Point Vibrational Energy (zpe) 18792.6 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 17982.7 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 B1B95/TZVP

A	B	C
0.72436	0.19039	0.15434

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

Geometric Data calculated at B1B95/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	0.723	0.550
C2	-0.101	-0.723	0.550
C3	-0.101	1.525	-0.489
C4	0.101	-1.525	-0.489
H5	0.424	1.158	1.491
H6	-0.424	-1.158	1.491
H7	0.087	2.587	-0.426
H8	-0.476	1.145	-1.431
H9	-0.087	-2.587	-0.426
H10	0.476	-1.145	-1.431

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4610	1.3283	2.4771	1.0850	2.1682	2.1042	2.1064	3.4568	2.7492
C2	1.4610		2.4771	1.3283	2.1682	1.0850	3.4568	2.7492	2.1042	2.1064
C3	1.3283	2.4771		3.0567	2.0808	3.3503	1.0806	1.0822	4.1127	2.8899
C4	2.4771	1.3283	3.0567		3.3503	2.0808	4.1127	2.8899	1.0806	1.0822
H5	1.0850	2.1682	2.0808	3.3503		2.4671	2.4143	3.0569	4.2385	3.7210
H6	2.1682	1.0850	3.3503	2.0808	2.4671		4.2385	3.7210	2.4143	3.0569
H7	2.1042	3.4568	1.0806	4.1127	2.4143	4.2385		1.8453	5.1774	3.8851
H8	2.1064	2.7492	1.0822	2.8899	3.0569	3.7210	1.8453		3.8851	2.4808
H9	3.4568	2.1042	4.1127	1.0806	4.2385	2.4143	5.1774	3.8851		1.8453
H10	2.7492	2.1064	2.8899	1.0822	3.7210	3.0569	3.8851	2.4808	1.8453

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	125.202	C1	C2	H6	115.996
C1	C3	H7	121.399	C1	C3	H8	121.479
C2	C1	C3	125.202	C2	C1	H5	115.996
C2	C4	H9	121.399	C2	C4	H10	121.479
C3	C1	H5	118.790	C4	C2	H6	118.790
H7	C3	H8	117.116	H9	C4	H10	117.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.094
2	C	-0.094
3	C	-0.282
4	C	-0.282
5	H	0.128
6	H	0.128
7	H	0.119
8	H	0.130
9	H	0.119
10	H	0.130

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	0.116	0.116
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.193	0.760	0.000
y	0.760	-23.231	0.000
z	0.000	0.000	-23.110

Traceless
	x	y	z
x	-5.023	0.760	0.000
y	0.760	2.421	0.000
z	0.000	0.000	2.602

Polar
3z²-r²	5.204
x²-y²	-4.962
xy	0.760
xz	0.000
yz	0.000

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

	x	y	z
x	4.451	-0.119	0.000
y	-0.119	9.493	0.000
z	0.000	0.000	7.308

<r²> (average value of r²) Å²

<r²>	84.883
(<r²>)^1/2	9.213

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

using model chemistry: B1B95/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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