CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-155.772047
Energy at 298.15K	-155.777246
HF Energy	-155.772047
Nuclear repulsion energy	103.872497

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3158	5.68
2	A	3086	3068	4.76
3	A	3074	3056	23.09
4	A	1634	1625	1.78
5	A	1399	1390	7.82
6	A	1293	1285	0.42
7	A	1032	1026	0.06
8	A	983	978	1.23
9	A	889	884	2.49
10	A	870	865	0.92
11	A	730	726	2.11
12	A	266	265	0.00
13	A	147	146	0.30
14	B	3176	3157	13.59
15	B	3078	3060	4.29
16	B	3066	3048	8.50
17	B	1650	1640	2.69
18	B	1364	1356	2.34
19	B	1259	1252	0.20
20	B	1063	1056	5.89
21	B	991	985	25.08
22	B	890	885	56.81
23	B	589	585	5.31
24	B	462	459	10.30

Unscaled Zero Point Vibrational Energy (zpe) 18082.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 17977.2 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.70504	0.18526	0.14921

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.730	0.559
C2	-0.086	-0.730	0.559
C3	-0.086	1.551	-0.499
C4	0.086	-1.551	-0.499
H5	0.360	1.178	1.531
H6	-0.360	-1.178	1.531
H7	0.084	2.634	-0.413
H8	-0.417	1.168	-1.478
H9	-0.084	-2.634	-0.413
H10	0.417	-1.168	-1.478

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4694	1.3507	2.5139	1.1044	2.1868	2.1379	2.1437	3.5050	2.8037
C2	1.4694		2.5139	1.3507	2.1868	1.1044	3.5050	2.8037	2.1379	2.1437
C3	1.3507	2.5139		3.1061	2.1115	3.4118	1.0996	1.1014	4.1851	2.9332
C4	2.5139	1.3507	3.1061		3.4118	2.1115	4.1851	2.9332	1.0996	1.1014
H5	1.1044	2.1868	2.1115	3.4118		2.4639	2.4441	3.1072	4.3016	3.8156
H6	2.1868	1.1044	3.4118	2.1115	2.4639		4.3016	3.8156	2.4441	3.1072
H7	2.1379	3.5050	1.0996	4.1851	2.4441	4.3016		1.8791	5.2698	3.9621
H8	2.1437	2.8037	1.1014	2.9332	3.1072	3.8156	1.8791		3.9621	2.4812
H9	3.5050	2.1379	4.1851	1.0996	4.3016	2.4441	5.2698	3.9621		1.8791
H10	2.8037	2.1437	2.9332	1.1014	3.8156	3.1072	3.9621	2.4812	1.8791

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	126.057	C1	C2	H6	115.622
C1	C3	H7	121.169	C1	C3	H8	121.578
C2	C1	C3	126.057	C2	C1	H5	115.622
C2	C4	H9	121.169	C2	C4	H10	121.578
C3	C1	H5	118.305	C4	C2	H6	118.305
H7	C3	H8	117.247	H9	C4	H10	117.247

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.056
2	C	-0.056
3	C	0.003
4	C	0.003
5	H	-0.001
6	H	-0.001
7	H	0.030
8	H	0.024
9	H	0.030
10	H	0.024

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	-27.813	0.558	0.000
y	0.558	-23.208	0.000
z	0.000	0.000	-23.195

Traceless
	x	y	z
x	-4.612	0.558	0.000
y	0.558	2.296	0.000
z	0.000	0.000	2.316

Polar
3z²-r²	4.631
x²-y²	-4.605
xy	0.558
xz	0.000
yz	0.000

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

	x	y	z
x	3.154	0.059	0.000
y	0.059	9.835	0.000
z	0.000	0.000	7.197

<r²> (average value of r²) Å²

<r²>	87.008
(<r²>)^1/2	9.328

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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