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 HF/TZVP

	hartrees
Energy at 0K	-154.973555
Energy at 298.15K	-154.979146
HF Energy	-154.973555
Nuclear repulsion energy	104.484481

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3374	3066	0.00
2	A_g	3301	2999	0.00
3	A_g	3285	2984	0.00
4	A_g	1863	1693	0.00
5	A_g	1595	1449	0.00
6	A_g	1422	1292	0.00
7	A_g	1313	1193	0.00
8	A_g	949	862	0.00
9	A_g	552	501	0.00
10	A_u	1145	1040	34.50
11	A_u	1068	970	118.71
12	A_u	580	527	16.15
13	A_u	163	148	0.33
14	B_g	1102	1001	0.00
15	B_g	1061	964	0.00
16	B_g	841	764	0.00
17	B_u	3375	3066	34.18
18	B_u	3305	3003	14.47
19	B_u	3289	2988	17.26
20	B_u	1787	1624	29.25
21	B_u	1529	1389	3.73
22	B_u	1429	1298	2.17
23	B_u	1083	984	2.74
24	B_u	321	291	3.31

Unscaled Zero Point Vibrational Energy (zpe) 19863.9 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 18048.3 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 HF/TZVP

A	B	C
1.42694	0.14960	0.13540

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

Geometric Data calculated at HF/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.325	0.657
C2	0.325	-0.657
C3	0.325	1.805
C4	-0.325	-1.805
H5	-1.403	0.656
H6	1.403	-0.656
H7	-0.195	2.744
H8	1.401	1.845
H9	0.195	-2.744
H10	-1.401	-1.845

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4658	1.3196	2.4613	1.0776	2.1705	2.0917	2.0957	3.4405	2.7230
C2	1.4658		2.4613	1.3196	2.1705	1.0776	3.4405	2.7230	2.0917	2.0957
C3	1.3196	2.4613		3.6675	2.0752	2.6865	1.0741	1.0760	4.5507	4.0373
C4	2.4613	1.3196	3.6675		2.6865	2.0752	4.5507	4.0373	1.0741	1.0760
H5	1.0776	2.1705	2.0752	2.6865		3.0978	2.4123	3.0453	3.7572	2.5013
H6	2.1705	1.0776	2.6865	2.0752	3.0978		3.7572	2.5013	2.4123	3.0453
H7	2.0917	3.4405	1.0741	4.5507	2.4123	3.7572		1.8315	5.5023	4.7451
H8	2.0957	2.7230	1.0760	4.0373	3.0453	2.5013	1.8315		4.7451	4.6331
H9	3.4405	2.0917	4.5507	1.0741	3.7572	2.4123	5.5023	4.7451		1.8315
H10	2.7230	2.0957	4.0373	1.0760	2.5013	3.0453	4.7451	4.6331	1.8315

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	124.086	C1	C2	H6	116.341
C1	C3	H7	121.470	C1	C3	H8	121.706
C2	C1	C3	124.086	C2	C1	H5	116.341
C2	C4	H9	121.470	C2	C4	H10	121.706
C3	C1	H5	119.574	C4	C2	H6	119.574
H7	C3	H8	116.824	H9	C4	H10	116.824

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.053
2	C	-0.053
3	C	-0.271
4	C	-0.271
5	H	0.112
6	H	0.112
7	H	0.106
8	H	0.105
9	H	0.106
10	H	0.105

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	-22.892	0.091	0.000
y	0.091	-23.421	0.000
z	0.000	0.000	-29.540

Traceless
	x	y	z
x	3.589	0.091	0.000
y	0.091	2.795	0.000
z	0.000	0.000	-6.384

Polar
3z²-r²	-12.768
x²-y²	0.530
xy	0.091
xz	0.000
yz	0.000

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

	x	y	z
x	6.377	2.147	0.000
y	2.147	11.737	0.000
z	0.000	0.000	4.233

<r²> (average value of r²) Å²

<r²>	93.257
(<r²>)^1/2	9.657

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-154.968654
Energy at 298.15K	-154.974252
HF Energy	-154.968654
Nuclear repulsion energy	105.490754

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3376	3067	7.03
2	A	3305	3003	7.25
3	A	3288	2988	20.86
4	A	1829	1661	1.98
5	A	1584	1440	11.38
6	A	1448	1315	0.04
7	A	1157	1051	0.40
8	A	1114	1012	0.91
9	A	1073	975	15.28
10	A	932	847	0.20
11	A	823	747	6.37
12	A	300	273	0.00
13	A	174	158	0.18
14	B	3373	3065	22.36
15	B	3294	2993	12.48
16	B	3282	2982	4.84
17	B	1832	1664	9.35
18	B	1557	1415	0.90
19	B	1417	1288	0.69
20	B	1197	1087	6.27
21	B	1131	1028	20.00
22	B	1079	980	108.21
23	B	678	616	11.57
24	B	502	456	16.65

Unscaled Zero Point Vibrational Energy (zpe) 19872.1 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 18055.8 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 HF/TZVP

A	B	C
0.74773	0.18594	0.15365

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

Geometric Data calculated at HF/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	0.728	0.534
C2	-0.119	-0.728	0.534
C3	-0.119	1.542	-0.476
C4	0.119	-1.542	-0.476
H5	0.499	1.138	1.455
H6	-0.499	-1.138	1.455
H7	0.091	2.594	-0.403
H8	-0.542	1.193	-1.400
H9	-0.091	-2.594	-0.403
H10	0.542	-1.193	-1.400

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4760	1.3183	2.4849	1.0780	2.1715	2.0875	2.0957	3.4580	2.7584
C2	1.4760		2.4849	1.3183	2.1715	1.0780	3.4580	2.7584	2.0875	2.0957
C3	1.3183	2.4849		3.0941	2.0674	3.3253	1.0745	1.0752	4.1369	2.9620
C4	2.4849	1.3183	3.0941		3.3253	2.0674	4.1369	2.9620	1.0745	1.0752
H5	1.0780	2.1715	2.0674	3.3253		2.4854	2.3957	3.0400	4.2105	3.6862
H6	2.1715	1.0780	3.3253	2.0674	2.4854		4.2105	3.6862	2.3957	3.0400
H7	2.0875	3.4580	1.0745	4.1369	2.3957	4.2105		1.8325	5.1907	3.9414
H8	2.0957	2.7584	1.0752	2.9620	3.0400	3.6862	1.8325		3.9414	2.6201
H9	3.4580	2.0875	4.1369	1.0745	4.2105	2.3957	5.1907	3.9414		1.8325
H10	2.7584	2.0957	2.9620	1.0752	3.6862	3.0400	3.9414	2.6201	1.8325

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	125.476	C1	C2	H6	115.589
C1	C3	H7	121.143	C1	C3	H8	121.902
C2	C1	C3	125.476	C2	C1	H5	115.589
C2	C4	H9	121.143	C2	C4	H10	121.902
C3	C1	H5	118.921	C4	C2	H6	118.921
H7	C3	H8	116.950	H9	C4	H10	116.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.071
2	C	-0.071
3	C	-0.260
4	C	-0.260
5	H	0.115
6	H	0.115
7	H	0.102
8	H	0.115
9	H	0.102
10	H	0.115

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	0.099	0.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.530	0.804	0.000
y	0.804	-23.615	0.000
z	0.000	0.000	-23.438

Traceless
	x	y	z
x	-5.003	0.804	0.000
y	0.804	2.369	0.000
z	0.000	0.000	2.635

Polar
3z²-r²	5.269
x²-y²	-4.915
xy	0.804
xz	0.000
yz	0.000

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

	x	y	z
x	4.548	-0.309	0.000
y	-0.309	9.049	0.000
z	0.000	0.000	7.186

<r²> (average value of r²) Å²

<r²>	85.598
(<r²>)^1/2	9.252

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

using model chemistry: HF/TZVP

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: HF/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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