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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	-155.470933
Energy at 298.15K	-155.476272
HF Energy	-154.929050
Nuclear repulsion energy	103.682177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3342	3130	0.00
2	A_g	3243	3037	0.00
3	A_g	3229	3024	0.00
4	A_g	1747	1636	0.00
5	A_g	1521	1424	0.00
6	A_g	1343	1258	0.00
7	A_g	1260	1180	0.00
8	A_g	923	864	0.00
9	A_g	519	486	0.00
10	A_u	1062	995	35.25
11	A_u	915	857	69.26
12	A_u	534	500	8.73
13	A_u	158	148	0.18
14	B_g	1001	937	0.00
15	B_g	916	858	0.00
16	B_g	767	718	0.00
17	B_u	3342	3130	24.38
18	B_u	3243	3037	7.53
19	B_u	3235	3029	21.20
20	B_u	1681	1574	6.56
21	B_u	1452	1360	2.36
22	B_u	1346	1260	2.09
23	B_u	1022	957	1.61
24	B_u	296	277	2.05

Atom	x (Å)	y (Å)
C1	0.000	0.728
C2	0.000	-0.728
C3	1.118	1.473
C4	-1.118	-1.473
H5	-0.969	1.217
H6	0.969	-1.217
H7	1.079	2.553
H8	2.098	1.014
H9	-1.079	-2.553
H10	-2.098	-1.014

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4568	1.3432	2.4693	1.0856	2.1735	2.1196	2.1169	3.4541	2.7270
C2	1.4568		2.4693	1.3432	2.1735	1.0856	3.4541	2.7270	2.1196	2.1169
C3	1.3432	2.4693		3.6987	2.1028	2.6945	1.0801	1.0822	4.5865	4.0652
C4	2.4693	1.3432	3.6987		2.6945	2.1028	4.5865	4.0652	1.0801	1.0822
H5	1.0856	2.1735	2.1028	2.6945		3.1118	2.4455	3.0737	3.7714	2.5002
H6	2.1735	1.0856	2.6945	2.1028	3.1118		3.7714	2.5002	2.4455	3.0737
H7	2.1196	3.4541	1.0801	4.5865	2.4455	3.7714		1.8452	5.5430	4.7764
H8	2.1169	2.7270	1.0822	4.0652	3.0737	2.5002	1.8452		4.7764	4.6597
H9	3.4541	2.1196	4.5865	1.0801	3.7714	2.4455	5.5430	4.7764		1.8452
H10	2.7270	2.1169	4.0652	1.0822	2.5002	3.0737	4.7764	4.6597	1.8452

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

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

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	123.688	C1	C2	H6	116.746
C1	C3	H7	121.635	C1	C3	H8	121.202
C2	C1	C3	123.688	C2	C1	H5	116.746
C2	C4	H9	121.635	C2	C4	H10	121.202
C3	C1	H5	119.566	C4	C2	H6	119.566
H7	C3	H8	117.162	H9	C4	H10	117.162

	hartrees
Energy at 0K	-155.466769
Energy at 298.15K	-155.472150
HF Energy	-154.924146
Nuclear repulsion energy	104.956488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3345	3132	4.96
2	A	3250	3044	3.54
3	A	3237	3032	18.83
4	A	1714	1605	1.20
5	A	1511	1415	6.04
6	A	1365	1278	0.00
7	A	1091	1022	0.05
8	A	1023	958	3.26
9	A	928	869	5.59
10	A	915	857	0.73
11	A	759	711	4.02
12	A	276	258	0.00
13	A	188	176	0.03
14	B	3343	3131	19.66
15	B	3243	3037	8.87
16	B	3231	3026	7.95
17	B	1718	1609	1.56
18	B	1475	1382	0.49
19	B	1332	1247	0.61
20	B	1121	1050	3.20
21	B	1045	978	32.36
22	B	930	871	60.70
23	B	628	588	5.80
24	B	470	440	9.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.725	0.559
C2	-0.117	-0.725	0.559
C3	-0.117	1.523	-0.494
C4	0.117	-1.523	-0.494
H5	0.487	1.164	1.480
H6	-0.487	-1.164	1.480
H7	0.093	2.583	-0.456
H8	-0.537	1.132	-1.411
H9	-0.093	-2.583	-0.456
H10	0.537	-1.132	-1.411

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4685	1.3422	2.4826	1.0850	2.1861	2.1170	2.1151	3.4659	2.7393
C2	1.4685		2.4826	1.3422	2.1861	1.0850	3.4659	2.7393	2.1170	2.1151
C3	1.3422	2.4826		3.0559	2.0954	3.3545	1.0804	1.0816	4.1062	2.8844
C4	2.4826	1.3422	3.0559		3.3545	2.0954	4.1062	2.8844	1.0804	1.0816
H5	1.0850	2.1861	2.0954	3.3545		2.5229	2.4323	3.0668	4.2564	3.6914
H6	2.1861	1.0850	3.3545	2.0954	2.5229		4.2564	3.6914	2.4323	3.0668
H7	2.1170	3.4659	1.0804	4.1062	2.4323	4.2564		1.8472	5.1684	3.8609
H8	2.1151	2.7393	1.0816	2.8844	3.0668	3.6914	1.8472		3.8609	2.5059
H9	3.4659	2.1170	4.1062	1.0804	4.2564	2.4323	5.1684	3.8609		1.8472
H10	2.7393	2.1151	2.8844	1.0816	3.6914	3.0668	3.8609	2.5059	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.021	C1	C2	H6	116.974
C1	C3	H7	121.447	C1	C3	H8	121.157
C2	C1	C3	124.021	C2	C1	H5	116.974
C2	C4	H9	121.447	C2	C4	H10	121.157
C3	C1	H5	118.997	C4	C2	H6	118.997
H7	C3	H8	117.392	H9	C4	H10	117.392

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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