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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3264	3082
2	A_g	3183	3006
3	A_g	3167	2990
4	A_g	1759	1661
5	A_g	1512	1428
6	A_g	1342	1267
7	A_g	1257	1187
8	A_g	915	864
9	A_g	522	492
10	A_u	1043	985
11	A_u	924	873
12	A_u	531	502
13	A_u	154	146
14	B_g	994	938
15	B_g	925	874
16	B_g	768	725
17	B_u	3264	3082
18	B_u	3182	3005
19	B_u	3174	2997
20	B_u	1688	1594
21	B_u	1448	1367
22	B_u	1349	1274
23	B_u	1024	967
24	B_u	299	282

Atom	x (Å)	y (Å)
C1	0.000	0.733
C2	0.000	-0.733
C3	1.116	1.480
C4	-1.116	-1.480
H5	-0.977	1.220
H6	0.977	-1.220
H7	1.077	2.567
H8	2.106	1.028
H9	-1.077	-2.567
H10	-2.106	-1.028

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4658	1.3428	2.4785	1.0920	2.1836	2.1269	2.1270	3.4711	2.7455
C2	1.4658		2.4785	1.3428	2.1836	1.0920	3.4711	2.7455	2.1269	2.1270
C3	1.3428	2.4785		3.7073	2.1092	2.7037	1.0872	1.0892	4.6031	4.0833
C4	2.4785	1.3428	3.7073		2.7037	2.1092	4.6031	4.0833	1.0872	1.0892
H5	1.0920	2.1836	2.1092	2.7037		3.1262	2.4568	3.0898	3.7880	2.5154
H6	2.1836	1.0920	2.7037	2.1092	3.1262		3.7880	2.5154	2.4568	3.0898
H7	2.1269	3.4711	1.0872	4.6031	2.4568	3.7880		1.8514	5.5674	4.8019
H8	2.1270	2.7455	1.0892	4.0833	3.0898	2.5154	1.8514		4.8019	4.6878
H9	3.4711	2.1269	4.6031	1.0872	3.7880	2.4568	5.5674	4.8019		1.8514
H10	2.7455	2.1270	4.0833	1.0892	2.5154	3.0898	4.8019	4.6878	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.826	C1	C2	H6	116.476
C1	C3	H7	121.795	C1	C3	H8	121.638
C2	C1	C3	123.826	C2	C1	H5	116.476
C2	C4	H9	121.795	C2	C4	H10	121.638
C3	C1	H5	119.698	C4	C2	H6	119.698
H7	C3	H8	116.566	H9	C4	H10	116.566

	hartrees
Energy at 0K	-155.461772
Energy at 298.15K	-155.467105
HF Energy	-154.913036
Nuclear repulsion energy	104.499545

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

using model chemistry: CCSD/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3085	6.96
2	A	3189	3012	0.92
3	A	3175	2998	27.87
4	A	1729	1633	1.14
5	A	1503	1419	7.20
6	A	1367	1291	0.00
7	A	1093	1033	0.06
8	A	1010	954	3.25
9	A	933	881	6.06
10	A	905	854	0.68
11	A	754	712	4.34
12	A	279	264	0.00
13	A	168	159	0.03
14	B	3265	3083	24.92
15	B	3183	3006	9.59
16	B	3166	2990	8.81
17	B	1728	1632	2.12
18	B	1471	1389	0.90
19	B	1334	1260	0.72
20	B	1123	1061	4.23
21	B	1029	971	32.50
22	B	935	883	66.19
23	B	628	593	5.85
24	B	468	441	9.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.730	0.555
C2	-0.117	-0.730	0.555
C3	-0.117	1.536	-0.491
C4	0.117	-1.536	-0.491
H5	0.494	1.161	1.485
H6	-0.494	-1.161	1.485
H7	0.092	2.603	-0.446
H8	-0.536	1.158	-1.422
H9	-0.092	-2.603	-0.446
H10	0.536	-1.158	-1.422

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4779	1.3417	2.4958	1.0918	2.1933	2.1240	2.1253	3.4857	2.7649
C2	1.4779		2.4958	1.3417	2.1933	1.0918	3.4857	2.7649	2.1240	2.1253
C3	1.3417	2.4958		3.0817	2.1020	3.3644	1.0875	1.0884	4.1394	2.9242
C4	2.4958	1.3417	3.0817		3.3644	2.1020	4.1394	2.9242	1.0875	1.0884
H5	1.0918	2.1933	2.1020	3.3644		2.5226	2.4433	3.0834	4.2700	3.7179
H6	2.1933	1.0918	3.3644	2.1020	2.5226		4.2700	3.7179	2.4433	3.0834
H7	2.1240	3.4857	1.0875	4.1394	2.4433	4.2700		1.8530	5.2086	3.9103
H8	2.1253	2.7649	1.0884	2.9242	3.0834	3.7179	1.8530		3.9103	2.5518
H9	3.4857	2.1240	4.1394	1.0875	4.2700	2.4433	5.2086	3.9103		1.8530
H10	2.7649	2.1253	2.9242	1.0884	3.7179	3.0834	3.9103	2.5518	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.473	C1	C2	H6	116.386
C1	C3	H7	121.585	C1	C3	H8	121.642
C2	C1	C3	124.473	C2	C1	H5	116.386
C2	C4	H9	121.585	C2	C4	H10	121.642
C3	C1	H5	119.136	C4	C2	H6	119.136
H7	C3	H8	116.769	H9	C4	H10	116.769

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

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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