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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-155.665695
Energy at 298.15K	-155.660043
Nuclear repulsion energy	104.140929

	hartrees
Energy at 0K	-155.660670
Energy at 298.15K	-155.666514
HF Energy	-154.911980
Nuclear repulsion energy	105.190002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3403	3403	9.61
2	A	3332	3332	5.75
3	A	3313	3313	32.58
4	A	1857	1857	1.26
5	A	1589	1589	9.05
6	A	1449	1449	0.02
7	A	1154	1154	0.44
8	A	1113	1113	1.60
9	A	1063	1063	9.12
10	A	940	940	0.15
11	A	824	824	5.94
12	A	296	296	0.00
13	A	176	176	0.06
14	B	3401	3401	29.54
15	B	3323	3323	18.23
16	B	3304	3304	7.33
17	B	1857	1857	4.23
18	B	1559	1559	0.67
19	B	1418	1418	1.38
20	B	1192	1192	5.71
21	B	1135	1135	23.80
22	B	1064	1064	80.60
23	B	673	673	7.63
24	B	498	498	12.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	0.731	0.539
C2	-0.118	-0.731	0.539
C3	-0.118	1.544	-0.479
C4	0.118	-1.544	-0.479
H5	0.496	1.146	1.463
H6	-0.496	-1.146	1.463
H7	0.091	2.600	-0.415
H8	-0.537	1.188	-1.407
H9	-0.091	-2.600	-0.415
H10	0.537	-1.188	-1.407

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

using model chemistry: CBS-Q

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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	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4799	1.3239	2.4916	1.0816	2.1796	2.0984	2.1037	3.4703	2.7648
C2	1.4799		2.4916	1.3239	2.1796	1.0816	3.4703	2.7648	2.0984	2.1037
C3	1.3239	2.4916		3.0962	2.0755	3.3388	1.0784	1.0788	4.1439	2.9584
C4	2.4916	1.3239	3.0962		3.3388	2.0755	4.1439	2.9584	1.0784	1.0788
H5	1.0816	2.1796	2.0755	3.3388		2.4962	2.4093	3.0510	4.2306	3.6997
H6	2.1796	1.0816	3.3388	2.0755	2.4962		4.2306	3.6997	2.4093	3.0510
H7	2.0984	3.4703	1.0784	4.1439	2.4093	4.2306		1.8365	5.2025	3.9409
H8	2.1037	2.7648	1.0788	2.9584	3.0510	3.6997	1.8365		3.9409	2.6076
H9	3.4703	2.0984	4.1439	1.0784	4.2306	2.4093	5.2025	3.9409		1.8365
H10	2.7648	2.1037	2.9584	1.0788	3.6997	3.0510	3.9409	2.6076	1.8365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.313	C1	C2	H6	115.746
C1	C3	H7	121.397	C1	C3	H8	121.883
C2	C1	C3	125.313	C2	C1	H5	115.746
C2	C4	H9	121.397	C2	C4	H10	121.883
C3	C1	H5	118.931	C4	C2	H6	118.931
H7	C3	H8	116.716	H9	C4	H10	116.716

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

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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