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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	-155.389641
Energy at 298.15K	-155.395079
HF Energy	-154.919261
Nuclear repulsion energy	103.946773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3346	3097	0.00
2	A_g	3266	3024	0.00
3	A_g	3250	3008	0.00
4	A_g	1829	1693	0.00
5	A_g	1552	1436	0.00
6	A_g	1381	1279	0.00
7	A_g	1288	1192	0.00
8	A_g	938	868	0.00
9	A_g	534	494	0.00
10	A_u	1094	1013	35.38
11	A_u	986	913	88.12
12	A_u	553	512	10.71
13	A_u	159	147	0.14
14	B_g	1045	967	0.00
15	B_g	987	914	0.00
16	B_g	807	747	0.00
17	B_u	3346	3098	31.22
18	B_u	3265	3023	8.60
19	B_u	3256	3015	23.99
20	B_u	1752	1622	11.13
21	B_u	1490	1379	3.71
22	B_u	1385	1282	2.19
23	B_u	1050	972	2.40
24	B_u	307	284	2.40

Atom	x (Å)	y (Å)
C1	0.000	0.732
C2	0.000	-0.732
C3	1.106	1.474
C4	-1.106	-1.474
H5	-0.972	1.214
H6	0.972	-1.214
H7	1.066	2.554
H8	2.091	1.025
H9	-1.066	-2.554
H10	-2.091	-1.025

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4632	1.3314	2.4668	1.0851	2.1751	2.1111	2.1116	3.4539	2.7312
C2	1.4632		2.4668	1.3314	2.1751	1.0851	3.4539	2.7312	2.1111	2.1116
C3	1.3314	2.4668		3.6844	2.0935	2.6913	1.0808	1.0827	4.5755	4.0574
C4	2.4668	1.3314	3.6844		2.6913	2.0935	4.5755	4.0574	1.0808	1.0827
H5	1.0851	2.1751	2.0935	2.6913		3.1107	2.4387	3.0687	3.7692	2.5037
H6	2.1751	1.0851	2.6913	2.0935	3.1107		3.7692	2.5037	2.4387	3.0687
H7	2.1111	3.4539	1.0808	4.5755	2.4387	3.7692		1.8402	5.5346	4.7725
H8	2.1116	2.7312	1.0827	4.0574	3.0687	2.5037	1.8402		4.7725	4.6578
H9	3.4539	2.1111	4.5755	1.0808	3.7692	2.4387	5.5346	4.7725		1.8402
H10	2.7312	2.1116	4.0574	1.0827	2.5037	3.0687	4.7725	4.6578	1.8402

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

using model chemistry: CISD/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.867	C1	C2	H6	116.416
C1	C3	H7	121.778	C1	C3	H8	121.672
C2	C1	C3	123.867	C2	C1	H5	116.416
C2	C4	H9	121.778	C2	C4	H10	121.672
C3	C1	H5	119.717	C4	C2	H6	119.717
H7	C3	H8	116.550	H9	C4	H10	116.550

	hartrees
Energy at 0K	-155.385299
Energy at 298.15K	-155.390756
HF Energy	-154.914385
Nuclear repulsion energy	105.102736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3349	3101	6.57
2	A	3272	3029	1.75
3	A	3256	3014	26.00
4	A	1795	1661	1.12
5	A	1542	1428	8.12
6	A	1405	1301	0.00
7	A	1123	1040	0.18
8	A	1059	981	2.89
9	A	995	921	7.74
10	A	927	859	0.43
11	A	790	731	5.12
12	A	287	266	0.00
13	A	177	164	0.04
14	B	3347	3099	23.71
15	B	3265	3023	9.96
16	B	3247	3006	8.70
17	B	1792	1659	2.56
18	B	1510	1398	0.98
19	B	1373	1271	0.75
20	B	1154	1069	5.08
21	B	1079	999	30.53
22	B	996	922	75.78
23	B	651	603	6.83
24	B	482	447	10.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	0.727	0.548
C2	-0.118	-0.727	0.548
C3	-0.118	1.532	-0.485
C4	0.118	-1.532	-0.485
H5	0.499	1.152	1.471
H6	-0.499	-1.152	1.471
H7	0.092	2.591	-0.437
H8	-0.542	1.161	-1.409
H9	-0.092	-2.591	-0.437
H10	0.542	-1.161	-1.409

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4736	1.3307	2.4840	1.0852	2.1826	2.1082	2.1102	3.4678	2.7517
C2	1.4736		2.4840	1.3307	2.1826	1.0852	3.4678	2.7517	2.1082	2.1102
C3	1.3307	2.4840		3.0730	2.0864	3.3428	1.0811	1.0819	4.1236	2.9221
C4	2.4840	1.3307	3.0730		3.3428	2.0864	4.1236	2.9221	1.0811	1.0819
H5	1.0852	2.1826	2.0864	3.3428		2.5100	2.4244	3.0624	4.2424	3.6939
H6	2.1826	1.0852	3.3428	2.0864	2.5100		4.2424	3.6939	2.4244	3.0624
H7	2.1082	3.4678	1.0811	4.1236	2.4244	4.2424		1.8423	5.1858	3.9019
H8	2.1102	2.7517	1.0819	2.9221	3.0624	3.6939	1.8423		3.9019	2.5613
H9	3.4678	2.1082	4.1236	1.0811	4.2424	2.4244	5.1858	3.9019		1.8423
H10	2.7517	2.1102	2.9221	1.0819	3.6939	3.0624	3.9019	2.5613	1.8423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.628	C1	C2	H6	116.261
C1	C3	H7	121.538	C1	C3	H8	121.666
C2	C1	C3	124.628	C2	C1	H5	116.261
C2	C4	H9	121.538	C2	C4	H10	121.666
C3	C1	H5	119.104	C4	C2	H6	119.104
H7	C3	H8	116.792	H9	C4	H10	116.792

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

using model chemistry: CISD/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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