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	hartrees
Energy at 0K	-153.258987
Energy at 298.15K	-153.264042
HF Energy	-153.011107
Nuclear repulsion energy	103.273040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3213	0.10
2	A	3514	3124	0.06
3	A	3461	3076	3.95
4	A	1794	1594	0.00
5	A	1614	1435	0.86
6	A	1456	1294	0.05
7	A	1133	1007	0.00
8	A	1124	999	0.14
9	A	984	874	0.00
10	A	940	835	0.00
11	A	805	716	0.00
12	A	311	276	0.00
13	A	73	65	0.00
14	B	3613	3212	0.08
15	B	3508	3118	4.07
16	B	3457	3073	13.29
17	B	1804	1604	0.17
18	B	1581	1405	0.81
19	B	1413	1256	4.79
20	B	1195	1062	2.42
21	B	1134	1008	8.63
22	B	989	879	22.85
23	B	592	526	0.65
24	B	533	474	3.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.755	0.582
C2	0.000	-0.755	0.582
C3	0.000	1.544	-0.517
C4	-0.000	-1.544	-0.517
H5	0.000	1.229	1.577
H6	-0.000	-1.229	1.577
H7	0.000	2.639	-0.432
H8	-0.000	1.129	-1.534
H9	-0.000	-2.639	-0.432
H10	0.000	-1.129	-1.534

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5095	1.3534	2.5481	1.1018	2.2192	2.1401	2.1495	3.5422	2.8336
C2	1.5095		2.5481	1.3534	2.2192	1.1018	3.5422	2.8336	2.1401	2.1495
C3	1.3534	2.5481		3.0881	2.1172	3.4748	1.0983	1.0986	4.1840	2.8604
C4	2.5481	1.3534	3.0881		3.4748	2.1172	4.1840	2.8604	1.0983	1.0986
H5	1.1018	2.2192	2.1172	3.4748		2.4584	2.4542	3.1125	4.3588	3.9039
H6	2.2192	1.1018	3.4748	2.1172	2.4584		4.3588	3.9039	2.4542	3.1125
H7	2.1401	3.5422	1.0983	4.1840	2.4542	4.3588		1.8692	5.2781	3.9262
H8	2.1495	2.8336	1.0986	2.8604	3.1125	3.9039	1.8692		3.9262	2.2586
H9	3.5422	2.1401	4.1840	1.0983	4.3588	2.4542	5.2781	3.9262		1.8692
H10	2.8336	2.1495	2.8604	1.0986	3.9039	3.1125	3.9262	2.2586	1.8692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.680	C1	C2	H6	115.509
C1	C3	H7	121.253	C1	C3	H8	122.139
C2	C1	C3	125.680	C2	C1	H5	115.509
C2	C4	H9	121.253	C2	C4	H10	122.139
C3	C1	H5	118.811	C4	C2	H6	118.811
H7	C3	H8	116.609	H9	C4	H10	116.609

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

using model chemistry: MP2=FULL/STO-3G

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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