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/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.980190
Energy at 298.15K	-154.985799
Nuclear repulsion energy	104.546772

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3365	3064	0.00
2	A_g	3295	3000	0.00
3	A_g	3278	2984	0.00
4	A_g	1859	1692	0.00
5	A_g	1593	1450	0.00
6	A_g	1418	1291	0.00
7	A_g	1312	1194	0.00
8	A_g	950	865	0.00
9	A_g	549	500	0.00
10	A_u	1147	1045	31.75
11	A_u	1067	972	107.81
12	A_u	583	531	15.44
13	A_u	171	156	0.61
14	B_g	1109	1009	0.00
15	B_g	1060	965	0.00
16	B_g	848	772	0.00
17	B_u	3366	3065	29.79
18	B_u	3299	3003	10.76
19	B_u	3282	2988	18.06
20	B_u	1781	1622	32.03
21	B_u	1525	1388	3.39
22	B_u	1425	1298	1.90
23	B_u	1079	983	2.12
24	B_u	319	290	3.89

Unscaled Zero Point Vibrational Energy (zpe) 19839.5 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 18061.9 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 HF/aug-cc-pVTZ

A	B	C
1.42791	0.14980	0.13558

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.326	0.656
C2	0.326	-0.656
C3	0.326	1.804
C4	-0.326	-1.804
H5	-1.402	0.656
H6	1.402	-0.656
H7	-0.194	2.742
H8	1.400	1.842
H9	0.194	-2.742
H10	-1.400	-1.842

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4643	1.3198	2.4594	1.0762	2.1691	2.0908	2.0938	3.4377	2.7187
C2	1.4643		2.4594	1.3198	2.1691	1.0762	3.4377	2.7187	2.0908	2.0938
C3	1.3198	2.4594		3.6657	2.0740	2.6848	1.0730	1.0749	4.5480	4.0332
C4	2.4594	1.3198	3.6657		2.6848	2.0740	4.5480	4.0332	1.0730	1.0749
H5	1.0762	2.1691	2.0740	2.6848		3.0955	2.4108	3.0423	3.7544	2.4978
H6	2.1691	1.0762	2.6848	2.0740	3.0955		3.7544	2.4978	2.4108	3.0423
H7	2.0908	3.4377	1.0730	4.5480	2.4108	3.7544		1.8307	5.4986	4.7401
H8	2.0938	2.7187	1.0749	4.0332	3.0423	2.4978	1.8307		4.7401	4.6267
H9	3.4377	2.0908	4.5480	1.0730	3.7544	2.4108	5.4986	4.7401		1.8307
H10	2.7187	2.0938	4.0332	1.0749	2.4978	3.0423	4.7401	4.6267	1.8307

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	124.023	C1	C2	H6	116.422
C1	C3	H7	121.466	C1	C3	H8	121.598
C2	C1	C3	124.023	C2	C1	H5	116.422
C2	C4	H9	121.466	C2	C4	H10	121.598
C3	C1	H5	119.555	C4	C2	H6	119.555
H7	C3	H8	116.935	H9	C4	H10	116.935

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.039
2	C	0.039
3	C	-1.189
4	C	-1.189
5	H	0.351
6	H	0.351
7	H	0.430
8	H	0.369
9	H	0.430
10	H	0.369

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	-22.960	0.212	0.000
y	0.212	-23.350	0.000
z	0.000	0.000	-29.508

Traceless
	x	y	z
x	3.469	0.212	0.000
y	0.212	2.884	0.000
z	0.000	0.000	-6.353

Polar
3z²-r²	-12.707
x²-y²	0.390
xy	0.212
xz	0.000
yz	0.000

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

	x	y	z
x	6.889	1.758	0.000
y	1.758	12.176	0.000
z	0.000	0.000	5.434

<r²> (average value of r²) Å²

<r²>	93.141
(<r²>)^1/2	9.651

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.974803
Energy at 298.15K	-154.980398
HF Energy	-154.974803
Nuclear repulsion energy	105.536325

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3368	3066	6.32
2	A	3297	3002	5.59
3	A	3281	2987	22.29
4	A	1825	1662	1.99
5	A	1582	1440	12.28
6	A	1443	1314	0.04
7	A	1154	1051	0.14
8	A	1111	1012	1.19
9	A	1073	977	15.32
10	A	933	850	0.24
11	A	823	750	5.99
12	A	299	272	0.00
13	A	173	158	0.18
14	B	3366	3064	21.36
15	B	3288	2993	11.73
16	B	3274	2981	4.46
17	B	1826	1662	13.00
18	B	1554	1415	1.03
19	B	1414	1287	1.05
20	B	1194	1087	4.72
21	B	1131	1030	21.39
22	B	1077	981	95.63
23	B	679	618	12.64
24	B	496	452	16.90

Unscaled Zero Point Vibrational Energy (zpe) 19830.4 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 18053.6 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/aug-cc-pVTZ

A	B	C
0.74932	0.18583	0.15382

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	0.727	0.532
C2	-0.121	-0.727	0.532
C3	-0.121	1.543	-0.475
C4	0.121	-1.543	-0.475
H5	0.509	1.136	1.450
H6	-0.509	-1.136	1.450
H7	0.094	2.592	-0.402
H8	-0.551	1.194	-1.395
H9	-0.094	-2.592	-0.402
H10	0.551	-1.194	-1.395

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4750	1.3184	2.4837	1.0768	2.1707	2.0861	2.0937	3.4554	2.7549
C2	1.4750		2.4837	1.3184	2.1707	1.0768	3.4554	2.7549	2.0861	2.0937
C3	1.3184	2.4837		3.0955	2.0658	3.3214	1.0734	1.0740	4.1359	2.9646
C4	2.4837	1.3184	3.0955		3.3214	2.0658	4.1359	2.9646	1.0734	1.0740
H5	1.0768	2.1707	2.0658	3.3214		2.4898	2.3927	3.0366	4.2064	3.6772
H6	2.1707	1.0768	3.3214	2.0658	2.4898		4.2064	3.6772	2.3927	3.0366
H7	2.0861	3.4554	1.0734	4.1359	2.3927	4.2064		1.8320	5.1877	3.9404
H8	2.0937	2.7549	1.0740	2.9646	3.0366	3.6772	1.8320		3.9404	2.6297
H9	3.4554	2.0861	4.1359	1.0734	4.2064	2.3927	5.1877	3.9404		1.8320
H10	2.7549	2.0937	2.9646	1.0740	3.6772	3.0366	3.9404	2.6297	1.8320

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	125.444	C1	C2	H6	115.689
C1	C3	H7	121.094	C1	C3	H8	121.793
C2	C1	C3	125.444	C2	C1	H5	115.689
C2	C4	H9	121.094	C2	C4	H10	121.793
C3	C1	H5	118.853	C4	C2	H6	118.853
H7	C3	H8	117.109	H9	C4	H10	117.109

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.021
2	C	-0.021
3	C	-1.119
4	C	-1.119
5	H	0.351
6	H	0.351
7	H	0.490
8	H	0.300
9	H	0.490
10	H	0.300

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	0.088	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.467	0.793	0.000
y	0.793	-23.766	0.000
z	0.000	0.000	-23.463

Traceless
	x	y	z
x	-4.852	0.793	0.000
y	0.793	2.198	0.000
z	0.000	0.000	2.654

Polar
3z²-r²	5.308
x²-y²	-4.700
xy	0.793
xz	0.000
yz	0.000

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

	x	y	z
x	5.576	-0.297	0.000
y	-0.297	9.625	0.000
z	0.000	0.000	7.542

<r²> (average value of r²) Å²

<r²>	85.570
(<r²>)^1/2	9.250

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

using model chemistry: HF/aug-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: HF/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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