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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	-25.913912
Energy at 298.15K	-25.919121
HF Energy	-25.405113
Nuclear repulsion energy	55.804826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3278	3123	0.00
2	A_g	3181	3031	0.00
3	A_g	3169	3020	0.00
4	A_g	1693	1613	0.00
5	A_g	1490	1419	0.00
6	A_g	1313	1251	0.00
7	A_g	1235	1177	0.00
8	A_g	903	860	0.00
9	A_g	512	488	0.00
10	A_u	1019	971	60.92
11	A_u	832	792	94.66
12	A_u	509	485	14.17
13	A_u	150	143	0.24
14	B_g	963	917	0.00
15	B_g	831	792	0.00
16	B_g	722	688	0.00
17	B_u	3278	3124	31.19
18	B_u	3184	3034	16.68
19	B_u	3172	3022	18.86
20	B_u	1631	1554	13.03
21	B_u	1419	1352	2.87
22	B_u	1319	1256	1.95
23	B_u	1003	956	2.75
24	B_u	294	280	2.05

Atom	x (Å)	y (Å)
C1	0.000	0.735
C2	0.000	-0.735
C3	1.131	1.481
C4	-1.131	-1.481
H5	-0.973	1.230
H6	0.973	-1.230
H7	1.094	2.567
H8	2.114	1.016
H9	-1.094	-2.567
H10	-2.114	-1.016

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4703	1.3548	2.4882	1.0915	2.1926	2.1334	2.1329	3.4784	2.7451
C2	1.4703		2.4882	1.3548	2.1926	1.0915	3.4784	2.7451	2.1334	2.1329
C3	1.3548	2.4882		3.7271	2.1188	2.7156	1.0862	1.0883	4.6190	4.0946
C4	2.4882	1.3548	3.7271		2.7156	2.1188	4.6190	4.0946	1.0862	1.0883
H5	1.0915	2.1926	2.1188	2.7156		3.1362	2.4615	3.0948	3.7985	2.5188
H6	2.1926	1.0915	2.7156	2.1188	3.1362		3.7985	2.5188	2.4615	3.0948
H7	2.1334	3.4784	1.0862	4.6190	2.4615	3.7985		1.8570	5.5803	4.8089
H8	2.1329	2.7451	1.0883	4.0946	3.0948	2.5188	1.8570		4.8089	4.6913
H9	3.4784	2.1334	4.6190	1.0862	3.7985	2.4615	5.5803	4.8089		1.8570
H10	2.7451	2.1329	4.0946	1.0883	2.5188	3.0948	4.8089	4.6913	1.8570

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

using model chemistry: MP2/CEP-121G*

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	123.418	C1	C2	H6	116.946
C1	C3	H7	121.461	C1	C3	H8	121.246
C2	C1	C3	123.418	C2	C1	H5	116.946
C2	C4	H9	121.461	C2	C4	H10	121.246
C3	C1	H5	119.636	C4	C2	H6	119.636
H7	C3	H8	117.293	H9	C4	H10	117.293

	hartrees
Energy at 0K	-25.909967
Energy at 298.15K	-25.915278
HF Energy	-25.399742
Nuclear repulsion energy	56.448798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3128	5.64
2	A	3192	3041	9.54
3	A	3175	3025	15.71
4	A	1661	1583	2.14
5	A	1481	1411	8.14
6	A	1332	1269	0.06
7	A	1073	1022	0.19
8	A	988	941	6.93
9	A	896	854	0.03
10	A	875	834	14.29
11	A	739	704	4.86
12	A	276	263	0.01
13	A	191	182	0.06
14	B	3281	3126	24.30
15	B	3181	3031	16.44
16	B	3172	3022	3.25
17	B	1662	1584	4.08
18	B	1444	1376	0.49
19	B	1300	1238	0.18
20	B	1097	1046	4.53
21	B	1014	966	47.83
22	B	868	827	85.92
23	B	627	597	9.67
24	B	456	434	13.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.134	0.729	0.559
C2	-0.134	-0.729	0.559
C3	-0.134	1.537	-0.494
C4	0.134	-1.537	-0.494
H5	0.545	1.163	1.471
H6	-0.545	-1.163	1.471
H7	0.099	2.598	-0.463
H8	-0.601	1.149	-1.396
H9	-0.099	-2.598	-0.463
H10	0.601	-1.149	-1.396

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4821	1.3540	2.4987	1.0909	2.2074	2.1305	2.1301	3.4880	2.7504
C2	1.4821		2.4987	1.3540	2.2074	1.0909	3.4880	2.7504	2.1305	2.1301
C3	1.3540	2.4987		3.0864	2.1125	3.3648	1.0865	1.0875	4.1357	2.9275
C4	2.4987	1.3540	3.0864		3.3648	2.1125	4.1357	2.9275	1.0865	1.0875
H5	1.0909	2.2074	2.1125	3.3648		2.5686	2.4493	3.0877	4.2779	3.6836
H6	2.2074	1.0909	3.3648	2.1125	2.5686		4.2779	3.6836	2.4493	3.0877
H7	2.1305	3.4880	1.0865	4.1357	2.4493	4.2779		1.8602	5.2000	3.8940
H8	2.1301	2.7504	1.0875	2.9275	3.0877	3.6836	1.8602		3.8940	2.5931
H9	3.4880	2.1305	4.1357	1.0865	4.2779	2.4493	5.2000	3.8940		1.8602
H10	2.7504	2.1301	2.9275	1.0875	3.6836	3.0877	3.8940	2.5931	1.8602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.470	C1	C2	H6	117.353
C1	C3	H7	121.226	C1	C3	H8	121.103
C2	C1	C3	123.470	C2	C1	H5	117.353
C2	C4	H9	121.226	C2	C4	H10	121.103
C3	C1	H5	119.157	C4	C2	H6	119.157
H7	C3	H8	117.668	H9	C4	H10	117.668

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

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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