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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	-155.553554
Energy at 298.15K	-155.558934
HF Energy	-154.938184
Nuclear repulsion energy	103.800372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3309	3125	0.00
2	A_g	3215	3036	0.00
3	A_g	3203	3026	0.00
4	A_g	1716	1620	0.00
5	A_g	1489	1406	0.00
6	A_g	1322	1249	0.00
7	A_g	1239	1170	0.00
8	A_g	911	860	0.00
9	A_g	512	483	0.00
10	A_u	1076	1016	27.64
11	A_u	941	889	65.72
12	A_u	548	518	8.21
13	A_u	171	161	0.29
14	B_g	1018	962	0.00
15	B_g	944	892	0.00
16	B_g	792	748	0.00
17	B_u	3309	3125	11.73
18	B_u	3218	3039	7.23
19	B_u	3207	3029	8.48
20	B_u	1651	1560	7.99
21	B_u	1428	1349	4.90
22	B_u	1325	1251	1.82
23	B_u	1003	947	2.15
24	B_u	291	274	2.23

Atom	x (Å)	y (Å)
C1	0.000	0.727
C2	0.000	-0.727
C3	1.115	1.470
C4	-1.115	-1.470
H5	-0.972	1.214
H6	0.972	-1.214
H7	1.079	2.552
H8	2.096	1.009
H9	-1.079	-2.552
H10	-2.096	-1.009

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4548	1.3401	2.4645	1.0870	2.1709	2.1196	2.1151	3.4521	2.7221
C2	1.4548		2.4645	1.3401	2.1709	1.0870	3.4521	2.7221	2.1196	2.1151
C3	1.3401	2.4645		3.6910	2.1032	2.6878	1.0820	1.0839	4.5817	4.0574
C4	2.4645	1.3401	3.6910		2.6878	2.1032	4.5817	4.0574	1.0820	1.0839
H5	1.0870	2.1709	2.1032	2.6878		3.1101	2.4491	3.0752	3.7669	2.4909
H6	2.1709	1.0870	2.6878	2.1032	3.1101		3.7669	2.4909	2.4491	3.0752
H7	2.1196	3.4521	1.0820	4.5817	2.4491	3.7669		1.8477	5.5410	4.7710
H8	2.1151	2.7221	1.0839	4.0574	3.0752	2.4909	1.8477		4.7710	4.6531
H9	3.4521	2.1196	4.5817	1.0820	3.7669	2.4491	5.5410	4.7710		1.8477
H10	2.7221	2.1151	4.0574	1.0839	2.4909	3.0752	4.7710	4.6531	1.8477

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

using model chemistry: MP2/6-31G(2df,p)

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	123.666	C1	C2	H6	116.575
C1	C3	H7	121.746	C1	C3	H8	121.155
C2	C1	C3	123.666	C2	C1	H5	116.575
C2	C4	H9	121.746	C2	C4	H10	121.155
C3	C1	H5	119.758	C4	C2	H6	119.758
H7	C3	H8	117.099	H9	C4	H10	117.099

	hartrees
Energy at 0K	-155.548891
Energy at 298.15K	-155.554268
HF Energy	-154.932920
Nuclear repulsion energy	105.044023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	3130	2.43
2	A	3226	3047	4.73
3	A	3211	3033	7.78
4	A	1683	1589	1.52
5	A	1478	1396	9.47
6	A	1346	1271	0.00
7	A	1073	1014	0.03
8	A	1029	972	2.42
9	A	948	895	4.91
10	A	903	853	0.40
11	A	766	724	3.77
12	A	273	258	0.00
13	A	182	172	0.06
14	B	3312	3128	9.21
15	B	3216	3038	6.64
16	B	3207	3029	4.14
17	B	1685	1592	1.71
18	B	1444	1363	1.55
19	B	1315	1242	0.63
20	B	1106	1044	3.88
21	B	1050	992	26.43
22	B	947	895	58.04
23	B	620	586	6.48
24	B	473	447	8.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.110	0.725	0.559
C2	-0.110	-0.725	0.559
C3	-0.110	1.522	-0.495
C4	0.110	-1.522	-0.495
H5	0.458	1.166	1.489
H6	-0.458	-1.166	1.489
H7	0.089	2.584	-0.451
H8	-0.508	1.127	-1.422
H9	-0.089	-2.584	-0.451
H10	0.508	-1.127	-1.422

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4666	1.3393	2.4815	1.0862	2.1825	2.1157	2.1137	3.4655	2.7408
C2	1.4666		2.4815	1.3393	2.1825	1.0862	3.4655	2.7408	2.1157	2.1137
C3	1.3393	2.4815		3.0510	2.0938	3.3586	1.0820	1.0833	4.1059	2.8732
C4	2.4815	1.3393	3.0510		3.3586	2.0938	4.1059	2.8732	1.0820	1.0833
H5	1.0862	2.1825	2.0938	3.3586		2.5056	2.4305	3.0670	4.2574	3.7058
H6	2.1825	1.0862	3.3586	2.0938	2.5056		4.2574	3.7058	2.4305	3.0670
H7	2.1157	3.4655	1.0820	4.1059	2.4305	4.2574		1.8504	5.1712	3.8587
H8	2.1137	2.7408	1.0833	2.8732	3.0670	3.7058	1.8504		3.8587	2.4724
H9	3.4655	2.1157	4.1059	1.0820	4.2574	2.4305	5.1712	3.8587		1.8504
H10	2.7408	2.1137	2.8732	1.0833	3.7058	3.0670	3.8587	2.4724	1.8504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.286	C1	C2	H6	116.718
C1	C3	H7	121.433	C1	C3	H8	121.135
C2	C1	C3	124.286	C2	C1	H5	116.718
C2	C4	H9	121.433	C2	C4	H10	121.135
C3	C1	H5	118.987	C4	C2	H6	118.987
H7	C3	H8	117.427	H9	C4	H10	117.427

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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