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 B3PW91/6-31G**

	hartrees
Energy at 0K	-155.938278
Energy at 298.15K	-155.943638
Nuclear repulsion energy	103.667029

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3259	3123	0.00
2	A_g	3169	3037	0.00
3	A_g	3155	3024	0.00
4	A_g	1734	1661	0.00
5	A_g	1479	1418	0.00
6	A_g	1318	1263	0.00
7	A_g	1236	1184	0.00
8	A_g	907	869	0.00
9	A_g	514	493	0.00
10	A_u	1060	1016	29.81
11	A_u	930	891	84.23
12	A_u	536	513	9.17
13	A_u	176	168	0.28
14	B_g	1000	958	0.00
15	B_g	933	894	0.00
16	B_g	781	749	0.00
17	B_u	3259	3124	25.91
18	B_u	3170	3038	8.30
19	B_u	3163	3031	26.60
20	B_u	1676	1607	13.50
21	B_u	1421	1361	4.36
22	B_u	1318	1263	1.93
23	B_u	1000	958	2.90
24	B_u	295	283	2.51

Unscaled Zero Point Vibrational Energy (zpe) 18742.8 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 17963.1 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 B3PW91/6-31G**

A	B	C
1.41206	0.14753	0.13357

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.727
C2	0.000	-0.727
C3	1.107	1.481
C4	-1.107	-1.481
H5	-0.977	1.211
H6	0.977	-1.211
H7	1.059	2.566
H8	2.098	1.034
H9	-1.059	-2.566
H10	-2.098	-1.034

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4545	1.3395	2.4705	1.0903	2.1705	2.1215	2.1204	3.4589	2.7392
C2	1.4545		2.4705	1.3395	2.1705	1.0903	3.4589	2.7392	2.1215	2.1204
C3	1.3395	2.4705		3.6986	2.1017	2.6953	1.0853	1.0875	4.5901	4.0742
C4	2.4705	1.3395	3.6986		2.6953	2.1017	4.5901	4.0742	1.0853	1.0875
H5	1.0903	2.1705	2.1017	2.6953		3.1119	2.4456	3.0804	3.7773	2.5090
H6	2.1705	1.0903	2.6953	2.1017	3.1119		3.7773	2.5090	2.4456	3.0804
H7	2.1215	3.4589	1.0853	4.5901	2.4456	3.7773		1.8510	5.5510	4.7877
H8	2.1204	2.7392	1.0875	4.0742	3.0804	2.5090	1.8510		4.7877	4.6780
H9	3.4589	2.1215	4.5901	1.0853	3.7773	2.4456	5.5510	4.7877		1.8510
H10	2.7392	2.1204	4.0742	1.0875	2.5090	3.0804	4.7877	4.6780	1.8510

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	124.259	C1	C2	H6	116.332
C1	C3	H7	121.722	C1	C3	H8	121.437
C2	C1	C3	124.259	C2	C1	H5	116.332
C2	C4	H9	121.722	C2	C4	H10	121.437
C3	C1	H5	119.409	C4	C2	H6	119.409
H7	C3	H8	116.841	H9	C4	H10	116.841

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	-0.064
3	C	-0.305
4	C	-0.305
5	H	0.116
6	H	0.116
7	H	0.129
8	H	0.125
9	H	0.129
10	H	0.125

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	-22.358	-0.075	0.000
y	-0.075	-22.472	0.000
z	0.000	0.000	-27.949

Traceless
	x	y	z
x	2.853	-0.075	0.000
y	-0.075	2.681	0.000
z	0.000	0.000	-5.534

Polar
3z²-r²	-11.068
x²-y²	0.115
xy	-0.075
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>	93.728
(<r²>)^1/2	9.681

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-155.932771
Energy at 298.15K	-155.938088
HF Energy	-155.932771
Nuclear repulsion energy	104.775249

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3124	6.69
2	A	3174	3042	1.38
3	A	3161	3030	28.73
4	A	1702	1631	1.62
5	A	1470	1409	8.64
6	A	1346	1290	0.09
7	A	1071	1026	0.00
8	A	1021	978	1.40
9	A	937	898	4.54
10	A	895	858	0.60
11	A	758	727	3.35
12	A	271	260	0.00
13	A	164	157	0.14
14	B	3258	3123	18.16
15	B	3168	3036	6.76
16	B	3152	3021	10.12
17	B	1719	1647	2.40
18	B	1438	1378	1.78
19	B	1311	1257	0.23
20	B	1104	1058	6.50
21	B	1034	991	27.46
22	B	937	898	75.75
23	B	614	589	5.75
24	B	472	452	11.19

Unscaled Zero Point Vibrational Energy (zpe) 18717.5 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 17938.9 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 B3PW91/6-31G**

A	B	C
0.71762	0.18773	0.15199

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	0.727	0.554
C2	-0.097	-0.727	0.554
C3	-0.097	1.538	-0.493
C4	0.097	-1.538	-0.493
H5	0.404	1.166	1.503
H6	-0.404	-1.166	1.503
H7	0.087	2.606	-0.422
H8	-0.457	1.161	-1.446
H9	-0.087	-2.606	-0.422
H10	0.457	-1.161	-1.446

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4666	1.3378	2.4948	1.0902	2.1758	2.1172	2.1203	3.4774	2.7742
C2	1.4666		2.4948	1.3378	2.1758	1.0902	3.4774	2.7742	2.1172	2.1203
C3	1.3378	2.4948		3.0817	2.0912	3.3744	1.0856	1.0868	4.1441	2.9159
C4	2.4948	1.3378	3.0817		3.3744	2.0912	4.1441	2.9159	1.0856	1.0868
H5	1.0902	2.1758	2.0912	3.3744		2.4673	2.4254	3.0728	4.2628	3.7574
H6	2.1758	1.0902	3.3744	2.0912	2.4673		4.2628	3.7574	2.4254	3.0728
H7	2.1172	3.4774	1.0856	4.1441	2.4254	4.2628		1.8520	5.2141	3.9212
H8	2.1203	2.7742	1.0868	2.9159	3.0728	3.7574	1.8520		3.9212	2.4965
H9	3.4774	2.1172	4.1441	1.0856	4.2628	2.4254	5.2141	3.9212		1.8520
H10	2.7742	2.1203	2.9159	1.0868	3.7574	3.0728	3.9212	2.4965	1.8520

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	125.579	C1	C2	H6	115.849
C1	C3	H7	121.412	C1	C3	H8	121.619
C2	C1	C3	125.579	C2	C1	H5	115.849
C2	C4	H9	121.412	C2	C4	H10	121.619
C3	C1	H5	118.559	C4	C2	H6	118.559
H7	C3	H8	116.963	H9	C4	H10	116.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	-0.089
3	C	-0.286
4	C	-0.286
5	H	0.121
6	H	0.121
7	H	0.127
8	H	0.126
9	H	0.127
10	H	0.126

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	0.111	0.111
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.381	0.669	0.000
y	0.669	-22.620	0.000
z	0.000	0.000	-22.555

Traceless
	x	y	z
x	-4.794	0.669	0.000
y	0.669	2.348	0.000
z	0.000	0.000	2.445

Polar
3z²-r²	4.890
x²-y²	-4.761
xy	0.669
xz	0.000
yz	0.000

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

	x	y	z
x	2.796	0.035	0.000
y	0.035	9.018	0.000
z	0.000	0.000	6.671

<r²> (average value of r²) Å²

<r²>	85.455
(<r²>)^1/2	9.244

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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