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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	-155.441712
Energy at 298.15K	-155.447053
HF Energy	-154.918152
Nuclear repulsion energy	103.607383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3308	3117	0.00
2	A_g	3216	3031	0.00
3	A_g	3200	3015	0.00
4	A_g	1745	1644	0.00
5	A_g	1520	1432	0.00
6	A_g	1345	1267	0.00
7	A_g	1264	1191	0.00
8	A_g	924	871	0.00
9	A_g	522	492	0.00
10	A_u	1057	996	38.97
11	A_u	920	867	79.54
12	A_u	536	505	10.16
13	A_u	160	151	0.22
14	B_g	999	942	0.00
15	B_g	921	867	0.00
16	B_g	776	731	0.00
17	B_u	3308	3117	22.76
18	B_u	3216	3030	4.43
19	B_u	3207	3021	22.02
20	B_u	1678	1581	7.30
21	B_u	1454	1370	3.42
22	B_u	1351	1273	2.04
23	B_u	1027	967	2.58
24	B_u	299	282	2.00

Atom	x (Å)	y (Å)
C1	0.000	0.728
C2	0.000	-0.728
C3	1.117	1.473
C4	-1.117	-1.473
H5	-0.973	1.218
H6	0.973	-1.218
H7	1.080	2.557
H8	2.102	1.017
H9	-1.080	-2.557
H10	-2.102	-1.017

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4563	1.3424	2.4685	1.0897	2.1758	2.1241	2.1219	3.4582	2.7319
C2	1.4563		2.4685	1.3424	2.1758	1.0897	3.4582	2.7319	2.1241	2.1219
C3	1.3424	2.4685		3.6973	2.1056	2.6950	1.0844	1.0863	4.5902	4.0694
C4	2.4685	1.3424	3.6973		2.6950	2.1056	4.5902	4.0694	1.0844	1.0863
H5	1.0897	2.1758	2.1056	2.6950		3.1181	2.4517	3.0822	3.7764	2.5033
H6	2.1758	1.0897	2.6950	2.1056	3.1181		3.7764	2.5033	2.4517	3.0822
H7	2.1241	3.4582	1.0844	4.5902	2.4517	3.7764		1.8488	5.5517	4.7852
H8	2.1219	2.7319	1.0863	4.0694	3.0822	2.5033	1.8488		4.7852	4.6702
H9	3.4582	2.1241	4.5902	1.0844	3.7764	2.4517	5.5517	4.7852		1.8488
H10	2.7319	2.1219	4.0694	1.0863	2.5033	3.0822	4.7852	4.6702	1.8488

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

using model chemistry: MP2=FULL/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	123.719	C1	C2	H6	116.704
C1	C3	H7	121.793	C1	C3	H8	121.414
C2	C1	C3	123.719	C2	C1	H5	116.704
C2	C4	H9	121.793	C2	C4	H10	121.414
C3	C1	H5	119.577	C4	C2	H6	119.577
H7	C3	H8	116.793	H9	C4	H10	116.793

	hartrees
Energy at 0K	-155.437444
Energy at 298.15K	-155.442816
HF Energy	-154.913223
Nuclear repulsion energy	104.858870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3312	3120	4.53
2	A	3223	3036	0.86
3	A	3210	3024	20.11
4	A	1712	1613	1.31
5	A	1510	1423	7.32
6	A	1369	1290	0.00
7	A	1098	1035	0.07
8	A	1019	960	3.58
9	A	930	877	6.07
10	A	915	862	1.17
11	A	763	719	4.43
12	A	278	262	0.00
13	A	186	175	0.03
14	B	3310	3119	18.45
15	B	3217	3031	6.05
16	B	3202	3017	9.36
17	B	1715	1616	1.46
18	B	1476	1391	1.12
19	B	1336	1259	0.38
20	B	1125	1060	4.40
21	B	1041	980	35.29
22	B	932	878	69.18
23	B	632	595	6.25
24	B	471	444	10.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.725	0.558
C2	-0.117	-0.725	0.558
C3	-0.117	1.525	-0.493
C4	0.117	-1.525	-0.493
H5	0.492	1.163	1.482
H6	-0.492	-1.163	1.482
H7	0.094	2.588	-0.455
H8	-0.541	1.137	-1.415
H9	-0.094	-2.588	-0.455
H10	0.541	-1.137	-1.415

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4680	1.3415	2.4828	1.0893	2.1879	2.1212	2.1196	3.4705	2.7451
C2	1.4680		2.4828	1.3415	2.1879	1.0893	3.4705	2.7451	2.1212	2.1196
C3	1.3415	2.4828		3.0589	2.0983	3.3561	1.0846	1.0856	4.1133	2.8931
C4	2.4828	1.3415	3.0589		3.3561	2.0983	4.1133	2.8931	1.0846	1.0856
H5	1.0893	2.1879	2.0983	3.3561		2.5249	2.4379	3.0751	4.2619	3.6989
H6	2.1879	1.0893	3.3561	2.0983	2.5249		4.2619	3.6989	2.4379	3.0751
H7	2.1212	3.4705	1.0846	4.1133	2.4379	4.2619		1.8513	5.1796	3.8728
H8	2.1196	2.7451	1.0856	2.8931	3.0751	3.6989	1.8513		3.8728	2.5187
H9	3.4705	2.1212	4.1133	1.0846	4.2619	2.4379	5.1796	3.8728		1.8513
H10	2.7451	2.1196	2.8931	1.0856	3.6989	3.0751	3.8728	2.5187	1.8513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.128	C1	C2	H6	116.871
C1	C3	H7	121.574	C1	C3	H8	121.334
C2	C1	C3	124.128	C2	C1	H5	116.871
C2	C4	H9	121.574	C2	C4	H10	121.334
C3	C1	H5	118.995	C4	C2	H6	118.995
H7	C3	H8	117.087	H9	C4	H10	117.087

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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