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/cc-pVDZ

	hartrees
Energy at 0K	-155.777943
Energy at 298.15K	-155.783215
Nuclear repulsion energy	102.830700

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3176	3157	0.00
2	A_g	3078	3060	0.00
3	A_g	3065	3047	0.00
4	A_g	1663	1654	0.00
5	A_g	1404	1396	0.00
6	A_g	1262	1255	0.00
7	A_g	1192	1185	0.00
8	A_g	882	877	0.00
9	A_g	501	498	0.00
10	A_u	1022	1016	25.53
11	A_u	882	877	60.97
12	A_u	522	519	7.74
13	A_u	181	180	0.36
14	B_g	958	952	0.00
15	B_g	886	880	0.00
16	B_g	756	751	0.00
17	B_u	3176	3157	20.60
18	B_u	3079	3062	8.67
19	B_u	3073	3055	22.56
20	B_u	1610	1601	13.75
21	B_u	1351	1343	5.21
22	B_u	1257	1249	2.70
23	B_u	958	952	2.44
24	B_u	285	283	2.32

Unscaled Zero Point Vibrational Energy (zpe) 18106.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 18001.8 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/cc-pVDZ

A	B	C
1.38682	0.14556	0.13173

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.327	0.651
C2	0.327	-0.651
C3	0.327	1.834
C4	-0.327	-1.834
H5	-1.432	0.642
H6	1.432	-0.642
H7	-0.212	2.791
H8	1.428	1.876
H9	0.212	-2.791
H10	-1.428	-1.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4567	1.3521	2.4843	1.1047	2.1834	2.1439	2.1414	3.4841	2.7566
C2	1.4567		2.4843	1.3521	2.1834	1.1047	3.4841	2.7566	2.1439	2.1414
C3	1.3521	2.4843		3.7253	2.1248	2.7112	1.0994	1.1019	4.6265	4.1046
C4	2.4843	1.3521	3.7253		2.7112	2.1248	4.6265	4.1046	1.0994	1.1019
H5	1.1047	2.1834	2.1248	2.7112		3.1389	2.4711	3.1154	3.8071	2.5187
H6	2.1834	1.1047	2.7112	2.1248	3.1389		3.8071	2.5187	2.4711	3.1154
H7	2.1439	3.4841	1.0994	4.6265	2.4711	3.8071		1.8787	5.5989	4.8237
H8	2.1414	2.7566	1.1019	4.1046	3.1154	2.5187	1.8787		4.8237	4.7166
H9	3.4841	2.1439	4.6265	1.0994	3.8071	2.4711	5.5989	4.8237		1.8787
H10	2.7566	2.1414	4.1046	1.1019	2.5187	3.1154	4.8237	4.7166	1.8787

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	124.328	C1	C2	H6	116.276
C1	C3	H7	121.633	C1	C3	H8	121.188
C2	C1	C3	124.328	C2	C1	H5	116.276
C2	C4	H9	121.633	C2	C4	H10	121.188
C3	C1	H5	119.396	C4	C2	H6	119.396
H7	C3	H8	117.179	H9	C4	H10	117.179

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.033
2	C	-0.033
3	C	-0.003
4	C	-0.003
5	H	-0.014
6	H	-0.014
7	H	0.029
8	H	0.021
9	H	0.029
10	H	0.021

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	-23.069	-0.060	0.000
y	-0.060	-23.158	0.000
z	0.000	0.000	-28.247

Traceless
	x	y	z
x	2.634	-0.060	0.000
y	-0.060	2.500	0.000
z	0.000	0.000	-5.133

Polar
3z²-r²	-10.267
x²-y²	0.090
xy	-0.060
xz	0.000
yz	0.000

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

	x	y	z
x	6.643	1.445	0.000
y	1.445	12.096	0.000
z	0.000	0.000	2.845

<r²> (average value of r²) Å²

<r²>	95.228
(<r²>)^1/2	9.758

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-155.772049
Energy at 298.15K	-155.777241
HF Energy	-155.772049
Nuclear repulsion energy	103.868825

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3159	5.68
2	A	3086	3068	3.64
3	A	3074	3056	24.17
4	A	1635	1626	1.78
5	A	1399	1390	7.81
6	A	1293	1285	0.42
7	A	1032	1026	0.06
8	A	983	977	1.22
9	A	888	883	2.50
10	A	870	865	0.94
11	A	730	725	2.11
12	A	266	264	0.00
13	A	145	144	0.30
14	B	3176	3158	13.59
15	B	3078	3060	4.10
16	B	3065	3048	8.73
17	B	1650	1641	2.70
18	B	1364	1356	2.33
19	B	1259	1252	0.20
20	B	1062	1056	5.89
21	B	990	984	24.74
22	B	889	884	57.25
23	B	589	586	5.22
24	B	460	457	10.29

Unscaled Zero Point Vibrational Energy (zpe) 18079.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 17974.9 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 PBEPBE/cc-pVDZ

A	B	C
0.70534	0.18518	0.14919

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.730	0.559
C2	-0.087	-0.730	0.559
C3	-0.087	1.551	-0.499
C4	0.087	-1.551	-0.499
H5	0.361	1.177	1.530
H6	-0.361	-1.177	1.530
H7	0.084	2.634	-0.413
H8	-0.418	1.169	-1.478
H9	-0.084	-2.634	-0.413
H10	0.418	-1.169	-1.478

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4695	1.3506	2.5141	1.1044	2.1866	2.1379	2.1439	3.5052	2.8043
C2	1.4695		2.5141	1.3506	2.1866	1.1044	3.5052	2.8043	2.1379	2.1439
C3	1.3506	2.5141		3.1069	2.1116	3.4115	1.0996	1.1014	4.1858	2.9349
C4	2.5141	1.3506	3.1069		3.4115	2.1116	4.1858	2.9349	1.0996	1.1014
H5	1.1044	2.1866	2.1116	3.4115		2.4633	2.4442	3.1074	4.3012	3.8157
H6	2.1866	1.1044	3.4115	2.1116	2.4633		4.3012	3.8157	2.4442	3.1074
H7	2.1379	3.5052	1.0996	4.1858	2.4442	4.3012		1.8789	5.2705	3.9638
H8	2.1439	2.8043	1.1014	2.9349	3.1074	3.8157	1.8789		3.9638	2.4840
H9	3.5052	2.1379	4.1858	1.0996	4.3012	2.4442	5.2705	3.9638		1.8789
H10	2.8043	2.1439	2.9349	1.1014	3.8157	3.1074	3.9638	2.4840	1.8789

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	126.071	C1	C2	H6	115.597
C1	C3	H7	121.171	C1	C3	H8	121.600
C2	C1	C3	126.071	C2	C1	H5	115.597
C2	C4	H9	121.171	C2	C4	H10	121.600
C3	C1	H5	118.316	C4	C2	H6	118.316
H7	C3	H8	117.222	H9	C4	H10	117.222

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.056
2	C	-0.056
3	C	0.003
4	C	0.003
5	H	-0.001
6	H	-0.001
7	H	0.030
8	H	0.024
9	H	0.030
10	H	0.024

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	-27.811	0.558	0.000
y	0.558	-23.209	0.000
z	0.000	0.000	-23.195

Traceless
	x	y	z
x	-4.609	0.558	0.000
y	0.558	2.294	0.000
z	0.000	0.000	2.315

Polar
3z²-r²	4.631
x²-y²	-4.602
xy	0.558
xz	0.000
yz	0.000

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

	x	y	z
x	3.155	0.058	0.000
y	0.058	9.836	0.000
z	0.000	0.000	7.197

<r²> (average value of r²) Å²

<r²>	87.024
(<r²>)^1/2	9.329

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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