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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-155.800810
Energy at 298.15K	-155.806073
Nuclear repulsion energy	103.223165

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3156	3124	0.00
2	A_g	3070	3038	0.00
3	A_g	3055	3023	0.00
4	A_g	1660	1643	0.00
5	A_g	1434	1419	0.00
6	A_g	1279	1266	0.00
7	A_g	1204	1192	0.00
8	A_g	885	876	0.00
9	A_g	505	499	0.00
10	A_u	1019	1009	39.19
11	A_u	874	865	89.33
12	A_u	519	514	12.75
13	A_u	177	175	0.62
14	B_g	953	943	0.00
15	B_g	878	869	0.00
16	B_g	755	747	0.00
17	B_u	3157	3124	36.31
18	B_u	3069	3037	8.22
19	B_u	3065	3033	39.69
20	B_u	1611	1594	17.08
21	B_u	1377	1362	5.66
22	B_u	1283	1270	2.66
23	B_u	976	966	2.71
24	B_u	287	284	2.27

Unscaled Zero Point Vibrational Energy (zpe) 18123.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 17935.2 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 PBEPBE/6-311G*

A	B	C
1.40290	0.14636	0.13253

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.326	0.650
C2	0.326	-0.650
C3	0.326	1.828
C4	-0.326	-1.828
H5	-1.424	0.644
H6	1.424	-0.644
H7	-0.207	2.782
H8	1.420	1.876
H9	0.207	-2.782
H10	-1.420	-1.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4537	1.3466	2.4779	1.0980	2.1762	2.1351	2.1330	3.4724	2.7522
C2	1.4537		2.4779	1.3466	2.1762	1.0980	3.4724	2.7522	2.1351	2.1330
C3	1.3466	2.4779		3.7139	2.1126	2.7053	1.0923	1.0947	4.6112	4.0947
C4	2.4779	1.3466	3.7139		2.7053	2.1126	4.6112	4.0947	1.0923	1.0947
H5	1.0980	2.1762	2.1126	2.7053		3.1256	2.4593	3.0987	3.7943	2.5202
H6	2.1762	1.0980	2.7053	2.1126	3.1256		3.7943	2.5202	2.4593	3.0987
H7	2.1351	3.4724	1.0923	4.6112	2.4593	3.7943		1.8619	5.5785	4.8126
H8	2.1330	2.7522	1.0947	4.0947	3.0987	2.5202	1.8619		4.8126	4.7049
H9	3.4724	2.1351	4.6112	1.0923	3.7943	2.4593	5.5785	4.8126		1.8619
H10	2.7522	2.1330	4.0947	1.0947	2.5202	3.0987	4.8126	4.7049	1.8619

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	124.422	C1	C2	H6	116.351
C1	C3	H7	121.845	C1	C3	H8	121.441
C2	C1	C3	124.422	C2	C1	H5	116.351
C2	C4	H9	121.845	C2	C4	H10	121.441
C3	C1	H5	119.227	C4	C2	H6	119.227
H7	C3	H8	116.713	H9	C4	H10	116.713

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.166
2	C	-0.166
3	C	-0.432
4	C	-0.432
5	H	0.185
6	H	0.185
7	H	0.210
8	H	0.204
9	H	0.210
10	H	0.204

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	-22.819	-0.077	0.000
y	-0.077	-23.033	0.000
z	0.000	0.000	-28.979

Traceless
	x	y	z
x	3.187	-0.077	0.000
y	-0.077	2.866	0.000
z	0.000	0.000	-6.053

Polar
3z²-r²	-12.106
x²-y²	0.214
xy	-0.077
xz	0.000
yz	0.000

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

	x	y	z
x	6.524	1.495	0.000
y	1.495	12.076	0.000
z	0.000	0.000	3.189

<r²> (average value of r²) Å²

<r²>	94.812
(<r²>)^1/2	9.737

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-155.795038
Energy at 298.15K	-155.800252
HF Energy	-155.795038
Nuclear repulsion energy	104.292462

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3125	9.54
2	A	3075	3043	0.37
3	A	3064	3032	39.59
4	A	1631	1614	2.60
5	A	1426	1411	9.68
6	A	1310	1296	0.16
7	A	1044	1033	0.01
8	A	978	967	2.10
9	A	883	874	3.74
10	A	871	862	2.73
11	A	730	723	3.65
12	A	265	263	0.00
13	A	162	160	0.23
14	B	3156	3123	25.11
15	B	3070	3038	7.86
16	B	3053	3021	10.74
17	B	1652	1635	3.50
18	B	1396	1381	2.66
19	B	1275	1262	0.19
20	B	1076	1065	5.81
21	B	991	981	36.26
22	B	883	874	80.20
23	B	599	593	7.73
24	B	455	450	15.06

Unscaled Zero Point Vibrational Energy (zpe) 18101.1 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 17912.8 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 PBEPBE/6-311G*

A	B	C
0.71331	0.18577	0.15057

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

Geometric Data calculated at PBEPBE/6-311G*

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	1.547	-0.494
C4	0.097	-1.547	-0.494
H5	0.406	1.168	1.511
H6	-0.406	-1.168	1.511
H7	0.088	2.621	-0.419
H8	-0.465	1.175	-1.455
H9	-0.088	-2.621	-0.419
H10	0.465	-1.175	-1.455

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4670	1.3445	2.5038	1.0978	2.1815	2.1292	2.1333	3.4915	2.7906
C2	1.4670		2.5038	1.3445	2.1815	1.0978	3.4915	2.7906	2.1292	2.1333
C3	1.3445	2.5038		3.1001	2.1013	3.3888	1.0926	1.0941	4.1688	2.9410
C4	2.5038	1.3445	3.1001		3.3888	2.1013	4.1688	2.9410	1.0926	1.0941
H5	1.0978	2.1815	2.1013	3.3888		2.4725	2.4364	3.0908	4.2805	3.7798
H6	2.1815	1.0978	3.3888	2.1013	2.4725		4.2805	3.7798	2.4364	3.0908
H7	2.1292	3.4915	1.0926	4.1688	2.4364	4.2805		1.8630	5.2452	3.9530
H8	2.1333	2.7906	1.0941	2.9410	3.0908	3.7798	1.8630		3.9530	2.5276
H9	3.4915	2.1292	4.1688	1.0926	4.2805	2.4364	5.2452	3.9530		1.8630
H10	2.7906	2.1333	2.9410	1.0941	3.7798	3.0908	3.9530	2.5276	1.8630

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	125.828	C1	C2	H6	115.794
C1	C3	H7	121.433	C1	C3	H8	121.708
C2	C1	C3	125.828	C2	C1	H5	115.794
C2	C4	H9	121.433	C2	C4	H10	121.708
C3	C1	H5	118.361	C4	C2	H6	118.361
H7	C3	H8	116.850	H9	C4	H10	116.850

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.186
2	C	-0.186
3	C	-0.418
4	C	-0.418
5	H	0.190
6	H	0.190
7	H	0.208
8	H	0.205
9	H	0.208
10	H	0.205

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	0.134	0.134
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.345	0.736	0.000
y	0.736	-23.132	0.000
z	0.000	0.000	-23.133

Traceless
	x	y	z
x	-5.212	0.736	0.000
y	0.736	2.607	0.000
z	0.000	0.000	2.605

Polar
3z²-r²	5.210
x²-y²	-5.213
xy	0.736
xz	0.000
yz	0.000

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

	x	y	z
x	3.524	0.006	0.000
y	0.006	9.720	0.000
z	0.000	0.000	7.128

<r²> (average value of r²) Å²

<r²>	86.585
(<r²>)^1/2	9.305

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

using model chemistry: PBEPBE/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: PBEPBE/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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