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 HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-155.860256
Energy at 298.15K	-155.865660
HF Energy	-155.860256
Nuclear repulsion energy	104.156291

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3120	0.00
2	A_g	3156	3033	0.00
3	A_g	3145	3023	0.00
4	A_g	1724	1657	0.00
5	A_g	1470	1413	0.00
6	A_g	1314	1263	0.00
7	A_g	1233	1185	0.00
8	A_g	906	871	0.00
9	A_g	516	496	0.00
10	A_u	1063	1022	34.14
11	A_u	947	910	84.50
12	A_u	544	523	11.95
13	A_u	178	171	0.53
14	B_g	1009	970	0.00
15	B_g	947	910	0.00
16	B_g	789	759	0.00
17	B_u	3246	3120	19.52
18	B_u	3159	3036	9.74
19	B_u	3153	3030	17.56
20	B_u	1667	1602	19.63
21	B_u	1414	1359	6.49
22	B_u	1315	1264	2.30
23	B_u	998	960	2.33
24	B_u	292	281	2.82

Unscaled Zero Point Vibrational Energy (zpe) 18716.7 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 17988.7 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 HSEh1PBE/cc-pVTZ

A	B	C
1.41972	0.14917	0.13499

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.325	0.647
C2	0.325	-0.647
C3	0.325	1.810
C4	-0.325	-1.810
H5	-1.412	0.641
H6	1.412	-0.641
H7	-0.202	2.755
H8	1.409	1.848
H9	0.202	-2.755
H10	-1.409	-1.848

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4486	1.3321	2.4575	1.0872	2.1628	2.1115	2.1090	3.4431	2.7208
C2	1.4486		2.4575	1.3321	2.1628	1.0872	3.4431	2.7208	2.1115	2.1090
C3	1.3321	2.4575		3.6781	2.0936	2.6817	1.0820	1.0845	4.5670	4.0484
C4	2.4575	1.3321	3.6781		2.6817	2.0936	4.5670	4.0484	1.0820	1.0845
H5	1.0872	2.1628	2.0936	2.6817		3.1018	2.4358	3.0682	3.7605	2.4896
H6	2.1628	1.0872	2.6817	2.0936	3.1018		3.7605	2.4896	2.4358	3.0682
H7	2.1115	3.4431	1.0820	4.5670	2.4358	3.7605		1.8484	5.5252	4.7591
H8	2.1090	2.7208	1.0845	4.0484	3.0682	2.4896	1.8484		4.7591	4.6479
H9	3.4431	2.1115	4.5670	1.0820	3.7605	2.4358	5.5252	4.7591		1.8484
H10	2.7208	2.1090	4.0484	1.0845	2.4896	3.0682	4.7591	4.6479	1.8484

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	124.148	C1	C2	H6	116.338
C1	C3	H7	121.663	C1	C3	H8	121.216
C2	C1	C3	124.148	C2	C1	H5	116.338
C2	C4	H9	121.663	C2	C4	H10	121.216
C3	C1	H5	119.514	C4	C2	H6	119.514
H7	C3	H8	117.121	H9	C4	H10	117.121

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.061
2	C	-0.061
3	C	-0.279
4	C	-0.279
5	H	0.111
6	H	0.111
7	H	0.118
8	H	0.110
9	H	0.118
10	H	0.110

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	-22.797	0.010	0.000
y	0.010	-23.074	0.000
z	0.000	0.000	-28.698

Traceless
	x	y	z
x	3.089	0.010	0.000
y	0.010	2.673	0.000
z	0.000	0.000	-5.762

Polar
3z²-r²	-11.525
x²-y²	0.277
xy	0.010
xz	0.000
yz	0.000

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

	x	y	z
x	6.689	1.540	0.000
y	1.540	12.068	0.000
z	0.000	0.000	4.008

<r²> (average value of r²) Å²

<r²>	93.282
(<r²>)^1/2	9.658

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-155.854615
Energy at 298.15K	-155.859981
HF Energy	-155.854615
Nuclear repulsion energy	105.276933

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3119	4.54
2	A	3162	3039	3.79
3	A	3151	3029	20.07
4	A	1696	1630	2.35
5	A	1462	1406	12.18
6	A	1342	1290	0.07
7	A	1070	1029	0.01
8	A	1023	983	1.90
9	A	954	917	6.66
10	A	895	860	0.78
11	A	764	734	3.72
12	A	272	261	0.00
13	A	169	162	0.24
14	B	3244	3117	14.23
15	B	3154	3032	4.89
16	B	3144	3021	7.23
17	B	1710	1643	4.86
18	B	1433	1377	2.93
19	B	1310	1260	0.33
20	B	1105	1062	5.14
21	B	1038	998	27.43
22	B	955	917	78.37
23	B	622	597	8.95
24	B	470	452	13.89

Unscaled Zero Point Vibrational Energy (zpe) 18693.4 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 17966.2 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 HSEh1PBE/cc-pVTZ

A	B	C
0.72521	0.18939	0.15377

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	0.723	0.549
C2	-0.102	-0.723	0.549
C3	-0.102	1.530	-0.489
C4	0.102	-1.530	-0.489
H5	0.426	1.158	1.491
H6	-0.426	-1.158	1.491
H7	0.088	2.593	-0.421
H8	-0.480	1.153	-1.432
H9	-0.088	-2.593	-0.421
H10	0.480	-1.153	-1.432

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4611	1.3300	2.4807	1.0869	2.1693	2.1064	2.1093	3.4607	2.7551
C2	1.4611		2.4807	1.3300	2.1693	1.0869	3.4607	2.7551	2.1064	2.1093
C3	1.3300	2.4807		3.0664	2.0825	3.3540	1.0823	1.0839	4.1236	2.9031
C4	2.4807	1.3300	3.0664		3.3540	2.0825	4.1236	2.9031	1.0823	1.0839
H5	1.0869	2.1693	2.0825	3.3540		2.4676	2.4144	3.0606	4.2416	3.7273
H6	2.1693	1.0869	3.3540	2.0825	2.4676		4.2416	3.7273	2.4144	3.0606
H7	2.1064	3.4607	1.0823	4.1236	2.4144	4.2416		1.8490	5.1893	3.9004
H8	2.1093	2.7551	1.0839	2.9031	3.0606	3.7273	1.8490		3.9004	2.4983
H9	3.4607	2.1064	4.1236	1.0823	4.2416	2.4144	5.1893	3.9004		1.8490
H10	2.7551	2.1093	2.9031	1.0839	3.7273	3.0606	3.9004	2.4983	1.8490

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	125.381	C1	C2	H6	115.947
C1	C3	H7	121.319	C1	C3	H8	121.474
C2	C1	C3	125.381	C2	C1	H5	115.947
C2	C4	H9	121.319	C2	C4	H10	121.474
C3	C1	H5	118.657	C4	C2	H6	118.657
H7	C3	H8	117.200	H9	C4	H10	117.200

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.085
2	C	-0.085
3	C	-0.266
4	C	-0.266
5	H	0.117
6	H	0.117
7	H	0.119
8	H	0.114
9	H	0.119
10	H	0.114

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	0.116	0.116
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.019	0.717	0.000
y	0.717	-23.274	0.000
z	0.000	0.000	-23.121

Traceless
	x	y	z
x	-4.821	0.717	0.000
y	0.717	2.295	0.000
z	0.000	0.000	2.526

Polar
3z²-r²	5.052
x²-y²	-4.744
xy	0.717
xz	0.000
yz	0.000

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

	x	y	z
x	4.283	-0.069	0.000
y	-0.069	9.673	0.000
z	0.000	0.000	7.313

<r²> (average value of r²) Å²

<r²>	85.124
(<r²>)^1/2	9.226

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

using model chemistry: HSEh1PBE/cc-pVTZ

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: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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