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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	-155.627911
Energy at 298.15K	-155.633279
HF Energy	-154.977443
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3283	3117	0.00
2	A_g	3189	3028	0.00
3	A_g	3178	3018	0.00
4	A_g	1707	1621	0.00
5	A_g	1483	1408	0.00
6	A_g	1314	1248	0.00
7	A_g	1231	1169	0.00
8	A_g	908	862	0.00
9	A_g	512	486	0.00
10	A_u	1058	1004	38.75
11	A_u	932	885	73.90
12	A_u	542	514	11.82
13	A_u	168	160	0.48
14	B_g	996	946	0.00
15	B_g	932	885	0.00
16	B_g	779	740	0.00
17	B_u	3283	3117	14.82
18	B_u	3194	3033	9.57
19	B_u	3181	3020	10.71
20	B_u	1644	1561	12.69
21	B_u	1420	1348	4.86
22	B_u	1313	1247	1.96
23	B_u	998	948	1.44
24	B_u	290	276	2.34

Atom	x (Å)	y (Å)
C1	0.000	0.727
C2	0.000	-0.727
C3	1.117	1.467
C4	-1.117	-1.467
H5	-0.967	1.217
H6	0.967	-1.217
H7	1.078	2.546
H8	2.092	0.999
H9	-1.078	-2.546
H10	-2.092	-0.999

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4533	1.3401	2.4617	1.0845	2.1708	2.1148	2.1101	3.4456	2.7123
C2	1.4533		2.4617	1.3401	2.1708	1.0845	3.4456	2.7123	2.1148	2.1101
C3	1.3401	2.4617		3.6878	2.0995	2.6878	1.0797	1.0819	4.5742	4.0475
C4	2.4617	1.3401	3.6878		2.6878	2.0995	4.5742	4.0475	1.0797	1.0819
H5	1.0845	2.1708	2.0995	2.6878		3.1089	2.4396	3.0677	3.7643	2.4850
H6	2.1708	1.0845	2.6878	2.0995	3.1089		3.7643	2.4850	2.4396	3.0677
H7	2.1148	3.4456	1.0797	4.5742	2.4396	3.7643		1.8499	5.5297	4.7560
H8	2.1101	2.7123	1.0819	4.0475	3.0677	2.4850	1.8499		4.7560	4.6375
H9	3.4456	2.1148	4.5742	1.0797	3.7643	2.4396	5.5297	4.7560		1.8499
H10	2.7123	2.1101	4.0475	1.0819	2.4850	3.0677	4.7560	4.6375	1.8499

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

using model chemistry: MP2/cc-pVTZ

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	123.535	C1	C2	H6	116.864
C1	C3	H7	121.469	C1	C3	H8	120.835
C2	C1	C3	123.535	C2	C1	H5	116.864
C2	C4	H9	121.469	C2	C4	H10	120.835
C3	C1	H5	119.601	C4	C2	H6	119.601
H7	C3	H8	117.696	H9	C4	H10	117.696

	hartrees
Energy at 0K	-155.623297
Energy at 298.15K	-155.628674
HF Energy	-154.971855
Nuclear repulsion energy	105.157826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3284	3118	2.94
2	A	3201	3039	6.44
3	A	3182	3021	9.31
4	A	1675	1591	2.38
5	A	1474	1400	10.44
6	A	1338	1270	0.00
7	A	1067	1013	0.00
8	A	1015	964	3.79
9	A	941	893	6.87
10	A	899	854	0.74
11	A	758	719	4.06
12	A	273	259	0.00
13	A	182	173	0.11
14	B	3282	3117	12.06
15	B	3189	3028	10.08
16	B	3180	3019	1.60
17	B	1681	1596	3.63
18	B	1441	1368	1.71
19	B	1307	1241	0.44
20	B	1102	1046	2.98
21	B	1037	984	34.62
22	B	942	894	64.36
23	B	620	589	9.20
24	B	470	446	12.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.724	0.558
C2	-0.112	-0.724	0.558
C3	-0.112	1.520	-0.495
C4	0.112	-1.520	-0.495
H5	0.465	1.166	1.483
H6	-0.465	-1.166	1.483
H7	0.091	2.580	-0.447
H8	-0.519	1.123	-1.415
H9	-0.091	-2.580	-0.447
H10	0.519	-1.123	-1.415

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4655	1.3389	2.4789	1.0839	2.1821	2.1107	2.1097	3.4594	2.7333
C2	1.4655		2.4789	1.3389	2.1821	1.0839	3.4594	2.7333	2.1107	2.1097
C3	1.3389	2.4789		3.0487	2.0901	3.3542	1.0800	1.0815	4.1004	2.8696
C4	2.4789	1.3389	3.0487		3.3542	2.0901	4.1004	2.8696	1.0800	1.0815
H5	1.0839	2.1821	2.0901	3.3542		2.5112	2.4213	3.0604	4.2505	3.6934
H6	2.1821	1.0839	3.3542	2.0901	2.5112		4.2505	3.6934	2.4213	3.0604
H7	2.1107	3.4594	1.0800	4.1004	2.4213	4.2505		1.8519	5.1629	3.8514
H8	2.1097	2.7333	1.0815	2.8696	3.0604	3.6934	1.8519		3.8514	2.4749
H9	3.4594	2.1107	4.1004	1.0800	4.2505	2.4213	5.1629	3.8514		1.8519
H10	2.7333	2.1097	2.8696	1.0815	3.6934	3.0604	3.8514	2.4749	1.8519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.183	C1	C2	H6	116.940
C1	C3	H7	121.153	C1	C3	H8	120.931
C2	C1	C3	124.183	C2	C1	H5	116.940
C2	C4	H9	121.153	C2	C4	H10	120.931
C3	C1	H5	118.866	C4	C2	H6	118.866
H7	C3	H8	117.909	H9	C4	H10	117.909

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

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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