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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-155.940187
Energy at 298.15K	-155.945552
Nuclear repulsion energy	103.396563

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3253	3139	0.00
2	A_g	3157	3046	0.00
3	A_g	3145	3035	0.00
4	A_g	1725	1665	0.00
5	A_g	1450	1399	0.00
6	A_g	1301	1256	0.00
7	A_g	1224	1181	0.00
8	A_g	903	871	0.00
9	A_g	513	495	0.00
10	A_u	1053	1016	27.92
11	A_u	925	892	70.36
12	A_u	535	516	9.06
13	A_u	177	171	0.34
14	B_g	994	959	0.00
15	B_g	927	895	0.00
16	B_g	779	751	0.00
17	B_u	3253	3139	19.02
18	B_u	3160	3050	11.79
19	B_u	3150	3040	17.26
20	B_u	1664	1606	15.44
21	B_u	1394	1345	5.95
22	B_u	1298	1253	2.25
23	B_u	988	953	2.79
24	B_u	295	285	2.62

Unscaled Zero Point Vibrational Energy (zpe) 18630.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 17978.0 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 B3PW91/cc-pVDZ

A	B	C
1.40088	0.14704	0.13307

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.728
C2	0.000	-0.728
C3	1.109	1.484
C4	-1.109	-1.484
H5	-0.983	1.215
H6	0.983	-1.215
H7	1.057	2.575
H8	2.106	1.032
H9	-1.057	-2.575
H10	-2.106	-1.032

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4555	1.3421	2.4740	1.0968	2.1769	2.1278	2.1274	3.4673	2.7441
C2	1.4555		2.4740	1.3421	2.1769	1.0968	3.4673	2.7441	2.1278	2.1274
C3	1.3421	2.4740		3.7048	2.1089	2.7015	1.0920	1.0943	4.6000	4.0819
C4	2.4740	1.3421	3.7048		2.7015	2.1089	4.6000	4.0819	1.0920	1.0943
H5	1.0968	2.1769	2.1089	2.7015		3.1249	2.4512	3.0937	3.7900	2.5116
H6	2.1769	1.0968	2.7015	2.1089	3.1249		3.7900	2.5116	2.4512	3.0937
H7	2.1278	3.4673	1.0920	4.6000	2.4512	3.7900		1.8655	5.5660	4.7965
H8	2.1274	2.7441	1.0943	4.0819	3.0937	2.5116	1.8655		4.7965	4.6897
H9	3.4673	2.1278	4.6000	1.0920	3.7900	2.4512	5.5660	4.7965		1.8655
H10	2.7441	2.1274	4.0819	1.0943	2.5116	3.0937	4.7965	4.6897	1.8655

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	124.289	C1	C2	H6	116.358
C1	C3	H7	121.542	C1	C3	H8	121.323
C2	C1	C3	124.289	C2	C1	H5	116.358
C2	C4	H9	121.542	C2	C4	H10	121.323
C3	C1	H5	119.353	C4	C2	H6	119.353
H7	C3	H8	117.135	H9	C4	H10	117.135

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.060
2	C	-0.060
3	C	-0.030
4	C	-0.030
5	H	0.007
6	H	0.007
7	H	0.045
8	H	0.037
9	H	0.045
10	H	0.037

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	-22.761	-0.063	0.000
y	-0.063	-22.830	0.000
z	0.000	0.000	-28.238

Traceless
	x	y	z
x	2.773	-0.063	0.000
y	-0.063	2.669	0.000
z	0.000	0.000	-5.442

Polar
3z²-r²	-10.884
x²-y²	0.069
xy	-0.063
xz	0.000
yz	0.000

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>	94.272
(<r²>)^1/2	9.709

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-155.934559
Energy at 298.15K	-155.939864
HF Energy	-155.934559
Nuclear repulsion energy	104.466105

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3140	4.90
2	A	3165	3054	5.89
3	A	3151	3040	19.67
4	A	1697	1637	1.78
5	A	1443	1393	9.51
6	A	1330	1284	0.20
7	A	1062	1024	0.03
8	A	1014	979	1.64
9	A	932	900	4.13
10	A	892	861	0.71
11	A	754	727	2.97
12	A	270	261	0.00
13	A	155	150	0.25
14	B	3253	3139	12.94
15	B	3155	3045	6.89
16	B	3144	3034	6.68
17	B	1706	1646	3.11
18	B	1409	1360	2.48
19	B	1297	1252	0.22
20	B	1094	1056	6.19
21	B	1026	990	25.76
22	B	933	901	64.81
23	B	610	589	6.12
24	B	469	453	11.54

Unscaled Zero Point Vibrational Energy (zpe) 18608.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 17956.7 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 B3PW91/cc-pVDZ

A	B	C
0.71596	0.18653	0.15105

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	0.727	0.553
C2	-0.095	-0.727	0.553
C3	-0.095	1.544	-0.493
C4	0.095	-1.544	-0.493
H5	0.399	1.168	1.510
H6	-0.399	-1.168	1.510
H7	0.087	2.618	-0.413
H8	-0.453	1.168	-1.456
H9	-0.087	-2.618	-0.413
H10	0.453	-1.168	-1.456

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4673	1.3405	2.5004	1.0967	2.1799	2.1227	2.1288	3.4865	2.7853
C2	1.4673		2.5004	1.3405	2.1799	1.0967	3.4865	2.7853	2.1227	2.1288
C3	1.3405	2.5004		3.0929	2.0978	3.3848	1.0924	1.0938	4.1619	2.9292
C4	2.5004	1.3405	3.0929		3.3848	2.0978	4.1619	2.9292	1.0924	1.0938
H5	1.0967	2.1799	2.0978	3.3848		2.4679	2.4289	3.0867	4.2736	3.7760
H6	2.1799	1.0967	3.3848	2.0978	2.4679		4.2736	3.7760	2.4289	3.0867
H7	2.1227	3.4865	1.0924	4.1619	2.4289	4.2736		1.8659	5.2381	3.9437
H8	2.1288	2.7853	1.0938	2.9292	3.0867	3.7760	1.8659		3.9437	2.5057
H9	3.4865	2.1227	4.1619	1.0924	4.2736	2.4289	5.2381	3.9437		1.8659
H10	2.7853	2.1288	2.9292	1.0938	3.7760	3.0867	3.9437	2.5057	1.8659

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	125.817	C1	C2	H6	115.714
C1	C3	H7	121.164	C1	C3	H8	121.641
C2	C1	C3	125.817	C2	C1	H5	115.714
C2	C4	H9	121.164	C2	C4	H10	121.641
C3	C1	H5	118.455	C4	C2	H6	118.455
H7	C3	H8	117.189	H9	C4	H10	117.189

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	C	-0.080
3	C	-0.025
4	C	-0.025
5	H	0.020
6	H	0.020
7	H	0.045
8	H	0.040
9	H	0.045
10	H	0.040

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	0.109	0.109
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.687	0.626	0.000
y	0.626	-22.984	0.000
z	0.000	0.000	-22.931

Traceless
	x	y	z
x	-4.730	0.626	0.000
y	0.626	2.326	0.000
z	0.000	0.000	2.405

Polar
3z²-r²	4.809
x²-y²	-4.704
xy	0.626
xz	0.000
yz	0.000

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

	x	y	z
x	3.176	0.016	0.000
y	0.016	9.392	0.000
z	0.000	0.000	7.005

<r²> (average value of r²) Å²

<r²>	86.119
(<r²>)^1/2	9.280

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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