CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at G4

	hartrees
Energy at 0K	-155.874489
Energy at 298.15K	-155.868858
HF Energy	-156.005892
Nuclear repulsion energy	103.793821

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3234	3121	0.00
2	A_g	3151	3040	0.00
3	A_g	3135	3025	0.00
4	A_g	1714	1654	0.00
5	A_g	1477	1425	0.00
6	A_g	1317	1271	0.00
7	A_g	1228	1185	0.00
8	A_g	901	869	0.00
9	A_g	515	497	0.00
10	A_u	1068	1031	21.16
11	A_u	937	904	64.63
12	A_u	544	525	6.89
13	A_u	178	172	0.20
14	B_g	1010	975	0.00
15	B_g	942	909	0.00
16	B_g	788	760	0.00
17	B_u	3235	3121	24.41
18	B_u	3150	3040	5.07
19	B_u	3144	3034	27.07
20	B_u	1662	1604	12.57
21	B_u	1420	1371	3.88
22	B_u	1320	1273	2.03
23	B_u	1000	965	1.96
24	B_u	296	286	2.83

Unscaled Zero Point Vibrational Energy (zpe) 18682.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 18028.3 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 B3LYP/6-31G(2df,p)

A	B	C
1.42002	0.14770	0.13379

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.727
C2	0.000	-0.727
C3	1.102	1.483
C4	-1.102	-1.483
H5	-0.978	1.206
H6	0.978	-1.206
H7	1.055	2.566
H8	2.094	1.040
H9	-1.055	-2.566
H10	-2.094	-1.040

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4542	1.3363	2.4696	1.0892	2.1663	2.1198	2.1167	3.4578	2.7393
C2	1.4542		2.4696	1.3363	2.1663	1.0892	3.4578	2.7393	2.1198	2.1167
C3	1.3363	2.4696		3.6952	2.0989	2.6914	1.0840	1.0862	4.5875	4.0712
C4	2.4696	1.3363	3.6952		2.6914	2.0989	4.5875	4.0712	1.0840	1.0862
H5	1.0892	2.1663	2.0989	2.6914		3.1054	2.4462	3.0765	3.7723	2.5068
H6	2.1663	1.0892	2.6914	2.0989	3.1054		3.7723	2.5068	2.4462	3.0765
H7	2.1198	3.4578	1.0840	4.5875	2.4462	3.7723		1.8465	5.5485	4.7865
H8	2.1167	2.7393	1.0862	4.0712	3.0765	2.5068	1.8465		4.7865	4.6749
H9	3.4578	2.1198	4.5875	1.0840	3.7723	2.4462	5.5485	4.7865		1.8465
H10	2.7393	2.1167	4.0712	1.0862	2.5068	3.0765	4.7865	4.6749	1.8465

picture of 1,3-Butadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.365	C1	C2	H6	115.800
C1	C3	H7	121.912	C1	C3	H8	121.626
C2	C1	C3	124.365	C2	C1	H5	115.800
C2	C4	H9	121.912	C2	C4	H10	121.626
C3	C1	H5	119.836	C4	C2	H6	119.836
H7	C3	H8	116.462	H9	C4	H10	116.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	0.019
3	C	-0.330
4	C	-0.330
5	H	0.087
6	H	0.087
7	H	0.116
8	H	0.108
9	H	0.116
10	H	0.108

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	93.739
(<r²>)^1/2	9.682

Conformer 2 (C2)

Jump to S1C1

Energy calculated at G4

	hartrees
Energy at 0K	-155.869800
Energy at 298.15K	-155.875429
HF Energy	-156.000196
Nuclear repulsion energy	104.832673

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3122	6.71
2	A	3155	3045	0.25
3	A	3143	3033	28.94
4	A	1681	1622	1.87
5	A	1467	1415	7.95
6	A	1345	1298	0.10
7	A	1067	1029	0.00
8	A	1030	994	1.18
9	A	945	912	3.48
10	A	887	856	0.26
11	A	763	737	2.64
12	A	273	264	0.01
13	A	158	152	0.16
14	B	3233	3120	16.76
15	B	3150	3040	4.62
16	B	3131	3021	10.43
17	B	1701	1642	2.28
18	B	1438	1388	1.64
19	B	1315	1269	0.44
20	B	1105	1066	5.03
21	B	1041	1005	20.57
22	B	945	912	58.78
23	B	614	592	5.56
24	B	478	461	9.25

Unscaled Zero Point Vibrational Energy (zpe) 18649.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 17997.1 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 B3LYP/6-31G(2df,p)

A	B	C
0.72300	0.18725	0.15164

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.092	0.728	0.551
C2	-0.092	-0.728	0.551
C3	-0.092	1.541	-0.491
C4	0.092	-1.541	-0.491
H5	0.388	1.162	1.505
H6	-0.388	-1.162	1.505
H7	0.083	2.609	-0.416
H8	-0.438	1.171	-1.451
H9	-0.083	-2.609	-0.416
H10	0.438	-1.171	-1.451

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4670	1.3350	2.4968	1.0891	2.1708	2.1148	2.1184	3.4779	2.7809
C2	1.4670		2.4968	1.3350	2.1708	1.0891	3.4779	2.7809	2.1148	2.1184
C3	1.3350	2.4968		3.0879	2.0878	3.3735	1.0844	1.0856	4.1504	2.9255
C4	2.4968	1.3350	3.0879		3.3735	2.0878	4.1504	2.9255	1.0844	1.0856
H5	1.0891	2.1708	2.0878	3.3735		2.4506	2.4236	3.0695	4.2580	3.7664
H6	2.1708	1.0891	3.3735	2.0878	2.4506		4.2580	3.7664	2.4236	3.0695
H7	2.1148	3.4779	1.0844	4.1504	2.4236	4.2580		1.8469	5.2197	3.9347
H8	2.1184	2.7809	1.0856	2.9255	3.0695	3.7664	1.8469		3.9347	2.5003
H9	3.4779	2.1148	4.1504	1.0844	4.2580	2.4236	5.2197	3.9347		1.8469
H10	2.7809	2.1184	2.9255	1.0856	3.7664	3.0695	3.9347	2.5003	1.8469

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	125.329	C1	C2	H6	115.539
C1	C3	H7	121.612	C1	C3	H8	121.721
C2	C1	C3	125.329	C2	C1	H5	115.539
C2	C4	H9	121.612	C2	C4	H10	121.721
C3	C1	H5	119.120	C4	C2	H6	119.120
H7	C3	H8	116.664	H9	C4	H10	116.664

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.006
2	C	-0.006
3	C	-0.310
4	C	-0.310
5	H	0.091
6	H	0.091
7	H	0.114
8	H	0.111
9	H	0.114
10	H	0.111

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	0.127	0.127
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	85.681
(<r²>)^1/2	9.256

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

using model chemistry: G4

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHCH2 (1,3-Butadiene)

using model chemistry: G4

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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