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 wB97X-D/6-311G**

	hartrees
Energy at 0K	-155.973489
Energy at 298.15K	-155.978860
HF Energy	-155.973489
Nuclear repulsion energy	103.931520

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3108	0.00
2	A_g	3164	3027	0.00
3	A_g	3152	3015	0.00
4	A_g	1750	1674	0.00
5	A_g	1476	1412	0.00
6	A_g	1318	1260	0.00
7	A_g	1232	1178	0.00
8	A_g	905	866	0.00
9	A_g	524	501	0.00
10	A_u	1055	1009	33.28
11	A_u	948	907	98.88
12	A_u	528	505	13.80
13	A_u	157	150	0.32
14	B_g	1006	962	0.00
15	B_g	947	906	0.00
16	B_g	783	749	0.00
17	B_u	3249	3108	26.58
18	B_u	3169	3031	13.99
19	B_u	3155	3018	20.42
20	B_u	1684	1610	18.55
21	B_u	1422	1360	7.24
22	B_u	1318	1261	2.01
23	B_u	1007	963	3.02
24	B_u	303	290	2.55

Unscaled Zero Point Vibrational Energy (zpe) 18750.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 17934.4 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 wB97X-D/6-311G**

A	B	C
1.40933	0.14853	0.13437

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.338	0.642
C2	0.338	-0.642
C3	0.338	1.800
C4	-0.338	-1.800
H5	-1.410	0.660
H6	1.410	-0.660
H7	-0.183	2.738
H8	1.413	1.798
H9	0.183	-2.738
H10	-1.413	-1.798

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4522	1.3409	2.4427	1.0717	2.1799	2.1008	2.0983	3.4200	2.6668
C2	1.4522		2.4427	1.3409	2.1799	1.0717	3.4200	2.6668	2.1008	2.0983
C3	1.3409	2.4427		3.6634	2.0871	2.6833	1.0726	1.0748	4.5404	4.0019
C4	2.4427	1.3409	3.6634		2.6833	2.0871	4.5404	4.0019	1.0726	1.0748
H5	1.0717	2.1799	2.0871	2.6833		3.1131	2.4129	3.0437	3.7522	2.4579
H6	2.1799	1.0717	2.6833	2.0871	3.1131		3.7522	2.4579	2.4129	3.0437
H7	2.1008	3.4200	1.0726	4.5404	2.4129	3.7522		1.8521	5.4873	4.6995
H8	2.0983	2.6668	1.0748	4.0019	3.0437	2.4579	1.8521		4.6995	4.5738
H9	3.4200	2.1008	4.5404	1.0726	3.7522	2.4129	5.4873	4.6995		1.8521
H10	2.6668	2.0983	4.0019	1.0748	2.4579	3.0437	4.6995	4.5738	1.8521

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	121.932	C1	C2	H6	118.695
C1	C3	H7	120.619	C1	C3	H8	120.189
C2	C1	C3	121.932	C2	C1	H5	118.695
C2	C4	H9	120.619	C2	C4	H10	120.189
C3	C1	H5	119.374	C4	C2	H6	119.374
H7	C3	H8	119.192	H9	C4	H10	119.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	C	-0.128
3	C	-0.226
4	C	-0.226
5	H	0.112
6	H	0.112
7	H	0.124
8	H	0.117
9	H	0.124
10	H	0.117

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

Primitive
	x	y	z
x	-22.611	0.015	0.000
y	0.015	-22.868	0.000
z	0.000	0.000	-28.685

Traceless
	x	y	z
x	3.166	0.015	0.000
y	0.015	2.780	0.000
z	0.000	0.000	-5.946

Polar
3z²-r²	-11.892
x²-y²	0.257
xy	0.015
xz	0.000
yz	0.000

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

	x	y	z
x	6.416	1.685	0.000
y	1.685	11.503	0.000
z	0.000	0.000	3.268

<r²> (average value of r²) Å²

<r²>	93.545
(<r²>)^1/2	9.672

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-155.969237
Energy at 298.15K	-155.974663
HF Energy	-155.969237
Nuclear repulsion energy	105.085705

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3106	5.49
2	A	3169	3031	9.58
3	A	3151	3014	19.36
4	A	1716	1642	2.43
5	A	1470	1406	12.38
6	A	1354	1295	0.00
7	A	1080	1033	0.00
8	A	1026	982	2.03
9	A	970	928	8.29
10	A	895	856	0.81
11	A	771	738	5.05
12	A	288	275	0.00
13	A	181	173	0.20
14	B	3245	3104	20.19
15	B	3156	3019	10.96
16	B	3148	3011	3.90
17	B	1724	1649	4.61
18	B	1439	1376	2.76
19	B	1320	1263	0.31
20	B	1110	1062	5.72
21	B	1043	998	27.89
22	B	971	928	87.55
23	B	631	604	9.39
24	B	478	458	14.68

Unscaled Zero Point Vibrational Energy (zpe) 18790.8 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 17973.4 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 wB97X-D/6-311G**

A	B	C
0.72220	0.18845	0.15359

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	0.727	0.547
C2	-0.114	-0.727	0.547
C3	-0.114	1.533	-0.486
C4	0.114	-1.533	-0.486
H5	0.481	1.150	1.480
H6	-0.481	-1.150	1.480
H7	0.087	2.597	-0.428
H8	-0.525	1.158	-1.419
H9	-0.087	-2.597	-0.428
H10	0.525	-1.158	-1.419

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4717	1.3303	2.4848	1.0882	2.1793	2.1089	2.1119	3.4695	2.7542
C2	1.4717		2.4848	1.3303	2.1793	1.0882	3.4695	2.7542	2.1089	2.1119
C3	1.3303	2.4848		3.0740	2.0899	3.3467	1.0844	1.0859	4.1299	2.9184
C4	2.4848	1.3303	3.0740		3.3467	2.0899	4.1299	2.9184	1.0844	1.0859
H5	1.0882	2.1793	2.0899	3.3467		2.4940	2.4263	3.0687	4.2431	3.7057
H6	2.1793	1.0882	3.3467	2.0899	2.4940		4.2431	3.7057	2.4263	3.0687
H7	2.1089	3.4695	1.0844	4.1299	2.4263	4.2431		1.8515	5.1962	3.9075
H8	2.1119	2.7542	1.0859	2.9184	3.0687	3.7057	1.8515		3.9075	2.5426
H9	3.4695	2.1089	4.1299	1.0844	4.2431	2.4263	5.1962	3.9075		1.8515
H10	2.7542	2.1119	2.9184	1.0859	3.7057	3.0687	3.9075	2.5426	1.8515

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	124.865	C1	C2	H6	115.901
C1	C3	H7	121.360	C1	C3	H8	121.530
C2	C1	C3	124.865	C2	C1	H5	115.901
C2	C4	H9	121.360	C2	C4	H10	121.530
C3	C1	H5	119.225	C4	C2	H6	119.225
H7	C3	H8	117.103	H9	C4	H10	117.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.138
2	C	-0.138
3	C	-0.225
4	C	-0.225
5	H	0.119
6	H	0.119
7	H	0.123
8	H	0.121
9	H	0.123
10	H	0.121

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	0.122	0.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.906	0.765	0.000
y	0.765	-23.053	0.000
z	0.000	0.000	-23.027

Traceless
	x	y	z
x	-4.866	0.765	0.000
y	0.765	2.414	0.000
z	0.000	0.000	2.452

Polar
3z²-r²	4.905
x²-y²	-4.854
xy	0.765
xz	0.000
yz	0.000

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

	x	y	z
x	3.662	-0.077	0.000
y	-0.077	9.063	0.000
z	0.000	0.000	7.025

<r²> (average value of r²) Å²

<r²>	85.226
(<r²>)^1/2	9.232

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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