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

	hartrees
Energy at 0K	-154.419103
Energy at 298.15K	-154.424482
HF Energy	-154.056712
Nuclear repulsion energy	103.003147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3261	3113	0.00
2	A_g	3174	3031	0.00
3	A_g	3154	3011	0.00
4	A_g	1694	1617	0.00
5	A_g	1552	1482	0.00
6	A_g	1364	1302	0.00
7	A_g	1258	1201	0.00
8	A_g	897	856	0.00
9	A_g	537	513	0.00
10	A_u	1056	1008	46.79
11	A_u	947	905	90.16
12	A_u	528	504	14.34
13	A_u	148	142	0.21
14	B_g	1008	962	0.00
15	B_g	947	904	0.00
16	B_g	776	741	0.00
17	B_u	3261	3114	27.63
18	B_u	3174	3030	5.47
19	B_u	3163	3020	21.69
20	B_u	1653	1578	7.29
21	B_u	1481	1414	1.33
22	B_u	1384	1322	1.81
23	B_u	1065	1017	3.51
24	B_u	308	294	1.30

Atom	x (Å)	y (Å)
C1	0.000	0.737
C2	0.000	-0.737
C3	1.120	1.488
C4	-1.120	-1.488
H5	-0.977	1.223
H6	0.977	-1.223
H7	1.084	2.572
H8	2.108	1.035
H9	-1.084	-2.572
H10	-2.108	-1.035

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4747	1.3480	2.4910	1.0907	2.1904	2.1312	2.1293	3.4827	2.7542
C2	1.4747		2.4910	1.3480	2.1904	1.0907	3.4827	2.7542	2.1312	2.1293
C3	1.3480	2.4910		3.7242	2.1129	2.7149	1.0852	1.0876	4.6197	4.0969
C4	2.4910	1.3480	3.7242		2.7149	2.1129	4.6197	4.0969	1.0852	1.0876
H5	1.0907	2.1904	2.1129	2.7149		3.1305	2.4628	3.0907	3.7972	2.5258
H6	2.1904	1.0907	2.7149	2.1129	3.1305		3.7972	2.5258	2.4628	3.0907
H7	2.1312	3.4827	1.0852	4.6197	2.4628	3.7972		1.8478	5.5828	4.8168
H8	2.1293	2.7542	1.0876	4.0969	3.0907	2.5258	1.8478		4.8168	4.6973
H9	3.4827	2.1312	4.6197	1.0852	3.7972	2.4628	5.5828	4.8168		1.8478
H10	2.7542	2.1293	4.0969	1.0876	2.5258	3.0907	4.8168	4.6973	1.8478

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

using model chemistry: MP2=FULL/3-21G

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.827	C1	C2	H6	116.456
C1	C3	H7	121.935	C1	C3	H8	121.548
C2	C1	C3	123.827	C2	C1	H5	116.456
C2	C4	H9	121.935	C2	C4	H10	121.548
C3	C1	H5	119.717	C4	C2	H6	119.717
H7	C3	H8	116.518	H9	C4	H10	116.518

	hartrees
Energy at 0K	-154.416023
Energy at 298.15K	-154.421434
HF Energy	-154.052464
Nuclear repulsion energy	104.253425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3117	6.07
2	A	3184	3040	2.34
3	A	3171	3028	17.28
4	A	1663	1588	2.04
5	A	1533	1464	5.27
6	A	1395	1332	0.06
7	A	1117	1067	0.29
8	A	1029	983	3.79
9	A	959	915	8.12
10	A	879	840	0.34
11	A	769	735	5.68
12	A	285	272	0.04
13	A	169	162	0.01
14	B	3262	3115	23.56
15	B	3177	3033	7.52
16	B	3164	3021	5.54
17	B	1682	1606	1.41
18	B	1518	1449	0.72
19	B	1361	1300	0.39
20	B	1156	1104	5.38
21	B	1047	999	40.16
22	B	960	916	76.89
23	B	651	622	7.05
24	B	472	451	11.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	0.733	0.557
C2	-0.124	-0.733	0.557
C3	-0.124	1.540	-0.492
C4	0.124	-1.540	-0.492
H5	0.527	1.157	1.476
H6	-0.527	-1.157	1.476
H7	0.092	2.604	-0.459
H8	-0.566	1.158	-1.408
H9	-0.092	-2.604	-0.459
H10	0.566	-1.158	-1.408

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4869	1.3463	2.5035	1.0894	2.2001	2.1288	2.1255	3.4945	2.7629
C2	1.4869		2.5035	1.3463	2.2001	1.0894	3.4945	2.7629	2.1288	2.1255
C3	1.3463	2.5035		3.0909	2.1077	3.3628	1.0854	1.0868	4.1444	2.9326
C4	2.5035	1.3463	3.0909		3.3628	2.1077	4.1444	2.9326	1.0854	1.0868
H5	1.0894	2.2001	2.1077	3.3628		2.5423	2.4548	3.0842	4.2741	3.6987
H6	2.2001	1.0894	3.3628	2.1077	2.5423		4.2741	3.6987	2.4548	3.0842
H7	2.1288	3.4945	1.0854	4.1444	2.4548	4.2741		1.8500	5.2106	3.9088
H8	2.1255	2.7629	1.0868	2.9326	3.0842	3.6987	1.8500		3.9088	2.5784
H9	3.4945	2.1288	4.1444	1.0854	4.2741	2.4548	5.2106	3.9088		1.8500
H10	2.7629	2.1255	2.9326	1.0868	3.6987	3.0842	3.9088	2.5784	1.8500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.092	C1	C2	H6	116.441
C1	C3	H7	121.821	C1	C3	H8	121.388
C2	C1	C3	124.092	C2	C1	H5	116.441
C2	C4	H9	121.821	C2	C4	H10	121.388
C3	C1	H5	119.466	C4	C2	H6	119.466
H7	C3	H8	116.785	H9	C4	H10	116.785

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

using model chemistry: MP2=FULL/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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