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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	-155.495554
Energy at 298.15K	-155.500916
Nuclear repulsion energy	102.793382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3283	3149	0.00
2	A_g	3185	3054	0.00
3	A_g	3174	3044	0.00
4	A_g	1695	1626	0.00
5	A_g	1470	1410	0.00
6	A_g	1303	1250	0.00
7	A_g	1226	1175	0.00
8	A_g	903	866	0.00
9	A_g	511	490	0.00
10	A_u	1039	996	42.17
11	A_u	928	890	70.39
12	A_u	537	515	13.14
13	A_u	174	167	0.70
14	B_g	980	940	0.00
15	B_g	929	891	0.00
16	B_g	770	739	0.00
17	B_u	3284	3149	18.30
18	B_u	3191	3060	11.51
19	B_u	3175	3045	12.22
20	B_u	1628	1561	14.57
21	B_u	1405	1348	3.48
22	B_u	1305	1252	2.09
23	B_u	988	948	1.08
24	B_u	293	281	2.38

Atom	x (Å)	y (Å)
C1	0.000	0.732
C2	0.000	-0.732
C3	1.131	1.481
C4	-1.131	-1.481
H5	-0.978	1.231
H6	0.978	-1.231
H7	1.091	2.572
H8	2.119	1.008
H9	-1.091	-2.572
H10	-2.119	-1.008

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4646	1.3567	2.4856	1.0974	2.1930	2.1393	2.1365	3.4802	2.7419
C2	1.4646		2.4856	1.3567	2.1930	1.0974	3.4802	2.7419	2.1393	2.1365
C3	1.3567	2.4856		3.7273	2.1239	2.7160	1.0924	1.0944	4.6226	4.0938
C4	2.4856	1.3567	3.7273		2.7160	2.1239	4.6226	4.0938	1.0924	1.0944
H5	1.0974	2.1930	2.1239	2.7160		3.1436	2.4656	3.1042	3.8050	2.5131
H6	2.1930	1.0974	2.7160	2.1239	3.1436		3.8050	2.5131	2.4656	3.1042
H7	2.1393	3.4802	1.0924	4.6226	2.4656	3.8050		1.8715	5.5885	4.8087
H8	2.1365	2.7419	1.0944	4.0938	3.1042	2.5131	1.8715		4.8087	4.6926
H9	3.4802	2.1393	4.6226	1.0924	3.8050	2.4656	5.5885	4.8087		1.8715
H10	2.7419	2.1365	4.0938	1.0944	2.5131	3.1042	4.8087	4.6926	1.8715

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

using model chemistry: MP2/aug-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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.488	C1	C2	H6	117.019
C1	C3	H7	121.361	C1	C3	H8	120.931
C2	C1	C3	123.488	C2	C1	H5	117.019
C2	C4	H9	121.361	C2	C4	H10	120.931
C3	C1	H5	119.493	C4	C2	H6	119.493
H7	C3	H8	117.708	H9	C4	H10	117.708

	hartrees
Energy at 0K	-155.490753
Energy at 298.15K	-155.496082
HF Energy	-154.932808
Nuclear repulsion energy	104.002098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3284	3149	3.49
2	A	3197	3066	8.93
3	A	3176	3046	9.75
4	A	1666	1598	2.11
5	A	1462	1402	8.96
6	A	1325	1271	0.00
7	A	1062	1018	0.00
8	A	991	951	5.43
9	A	929	891	7.32
10	A	895	858	0.99
11	A	743	713	4.05
12	A	268	257	0.01
13	A	177	170	0.13
14	B	3283	3148	15.13
15	B	3185	3054	12.07
16	B	3174	3044	1.23
17	B	1665	1596	5.91
18	B	1427	1368	1.02
19	B	1296	1243	0.44
20	B	1090	1045	2.31
21	B	1015	973	37.74
22	B	932	893	60.35
23	B	617	591	10.20
24	B	459	440	14.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.729	0.563
C2	-0.117	-0.729	0.563
C3	-0.117	1.538	-0.499
C4	0.117	-1.538	-0.499
H5	0.488	1.173	1.495
H6	-0.488	-1.173	1.495
H7	0.097	2.609	-0.450
H8	-0.543	1.144	-1.426
H9	-0.097	-2.609	-0.450
H10	0.543	-1.144	-1.426

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4767	1.3553	2.5036	1.0969	2.2026	2.1354	2.1362	3.4946	2.7647
C2	1.4767		2.5036	1.3553	2.2026	1.0969	3.4946	2.7647	2.1354	2.1362
C3	1.3553	2.5036		3.0857	2.1153	3.3855	1.0926	1.0941	4.1474	2.9135
C4	2.5036	1.3553	3.0857		3.3855	2.1153	4.1474	2.9135	1.0926	1.0941
H5	1.0969	2.2026	2.1153	3.3855		2.5403	2.4492	3.0977	4.2923	3.7284
H6	2.2026	1.0969	3.3855	2.1153	2.5403		4.2923	3.7284	2.4492	3.0977
H7	2.1354	3.4946	1.0926	4.1474	2.4492	4.2923		1.8730	5.2210	3.9026
H8	2.1362	2.7647	1.0941	2.9135	3.0977	3.7284	1.8730		3.9026	2.5316
H9	3.4946	2.1354	4.1474	1.0926	4.2923	2.4492	5.2210	3.9026		1.8730
H10	2.7647	2.1362	2.9135	1.0941	3.7284	3.0977	3.9026	2.5316	1.8730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.207	C1	C2	H6	116.935
C1	C3	H7	121.088	C1	C3	H8	121.045
C2	C1	C3	124.207	C2	C1	H5	116.935
C2	C4	H9	121.088	C2	C4	H10	121.045
C3	C1	H5	118.849	C4	C2	H6	118.849
H7	C3	H8	117.859	H9	C4	H10	117.859

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

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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