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	hartrees
Energy at 0K	-155.483414
Energy at 298.15K	-155.488692
HF Energy	-154.912067
Nuclear repulsion energy	104.262984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3246	3114
2	A	3166	3037
3	A	3153	3024
4	A	1688	1619
5	A	1491	1430
6	A	1353	1298
7	A	1082	1038
8	A	989	949
9	A	904	867
10	A	897	860
11	A	738	708
12	A	274	263
13	A	166	160
14	B	3244	3112
15	B	3160	3032
16	B	3144	3016
17	B	1694	1625
18	B	1459	1400
19	B	1319	1265
20	B	1113	1068
21	B	1008	967
22	B	906	869
23	B	616	591
24	B	464	445

Atom	x (Å)	y (Å)	z (Å)
C1	0.113	0.730	0.561
C2	-0.113	-0.730	0.561
C3	-0.113	1.536	-0.496
C4	0.113	-1.536	-0.496
H5	0.472	1.168	1.496
H6	-0.472	-1.168	1.496
H7	0.090	2.606	-0.451
H8	-0.517	1.151	-1.432
H9	-0.090	-2.606	-0.451
H10	0.517	-1.151	-1.432

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4776	1.3483	2.5008	1.0936	2.1957	2.1310	2.1322	3.4916	2.7703
C2	1.4776		2.5008	1.3483	2.1957	1.0936	3.4916	2.7703	2.1310	2.1322
C3	1.3483	2.5008		3.0811	2.1086	3.3783	1.0891	1.0902	4.1423	2.9149
C4	2.5008	1.3483	3.0811		3.3783	2.1086	4.1423	2.9149	1.0891	1.0902
H5	1.0936	2.1957	2.1086	3.3783		2.5202	2.4500	3.0910	4.2835	3.7358
H6	2.1957	1.0936	3.3783	2.1086	2.5202		4.2835	3.7358	2.4500	3.0910
H7	2.1310	3.4916	1.0891	4.1423	2.4500	4.2835		1.8567	5.2142	3.9062
H8	2.1322	2.7703	1.0902	2.9149	3.0910	3.7358	1.8567		3.9062	2.5241
H9	3.4916	2.1310	4.1423	1.0891	4.2835	2.4500	5.2142	3.9062		1.8567
H10	2.7703	2.1322	2.9149	1.0902	3.7358	3.0910	3.9062	2.5241	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.432	C1	C2	H6	116.497
C1	C3	H7	121.562	C1	C3	H8	121.590
C2	C1	C3	124.432	C2	C1	H5	116.497
C2	C4	H9	121.562	C2	C4	H10	121.590
C3	C1	H5	119.063	C4	C2	H6	119.063
H7	C3	H8	116.844	H9	C4	H10	116.844

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

using model chemistry: QCISD(T)/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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All results from a given calculation for CH2CHCHCH2 (1,3-Butadiene)

using model chemistry: QCISD(T)/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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