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	hartrees
Energy at 0K	-155.669772
Energy at 298.15K	-155.675083
HF Energy	-154.966796
Nuclear repulsion energy	104.697376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3251	3108
2	A	3170	3030
3	A	3157	3018
4	A	1670	1596
5	A	1482	1417
6	A	1340	1281
7	A	1070	1023
8	A	976	933
9	A	887	848
10	A	874	835
11	A	727	695
12	A	278	266
13	A	187	179
14	B	3249	3106
15	B	3161	3021
16	B	3152	3013
17	B	1677	1603
18	B	1453	1389
19	B	1310	1252
20	B	1103	1054
21	B	997	953
22	B	863	825
23	B	621	594
24	B	454	434

Atom	x (Å)	y (Å)	z (Å)
C1	0.127	0.727	0.553
C2	-0.127	-0.727	0.553
C3	-0.127	1.533	-0.489
C4	0.127	-1.533	-0.489
H5	0.522	1.153	1.472
H6	-0.522	-1.153	1.472
H7	0.095	2.593	-0.449
H8	-0.571	1.153	-1.403
H9	-0.095	-2.593	-0.449
H10	0.571	-1.153	-1.403

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4753	1.3420	2.4886	1.0875	2.1908	2.1184	2.1198	3.4745	2.7487
C2	1.4753		2.4886	1.3420	2.1908	1.0875	3.4745	2.7487	2.1184	2.1198
C3	1.3420	2.4886		3.0771	2.1002	3.3496	1.0832	1.0847	4.1265	2.9220
C4	2.4886	1.3420	3.0771		3.3496	2.1002	4.1265	2.9220	1.0832	1.0847
H5	1.0875	2.1908	2.1002	3.3496		2.5317	2.4382	3.0754	4.2549	3.6860
H6	2.1908	1.0875	3.3496	2.1002	2.5317		4.2549	3.6860	2.4382	3.0754
H7	2.1184	3.4745	1.0832	4.1265	2.4382	4.2549		1.8508	5.1892	3.8947
H8	2.1198	2.7487	1.0847	2.9220	3.0754	3.6860	1.8508		3.8947	2.5732
H9	3.4745	2.1184	4.1265	1.0832	4.2549	2.4382	5.1892	3.8947		1.8508
H10	2.7487	2.1198	2.9220	1.0847	3.6860	3.0754	3.8947	2.5732	1.8508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.032	C1	C2	H6	116.676
C1	C3	H7	121.373	C1	C3	H8	121.383
C2	C1	C3	124.032	C2	C1	H5	116.676
C2	C4	H9	121.373	C2	C4	H10	121.383
C3	C1	H5	119.275	C4	C2	H6	119.275
H7	C3	H8	117.241	H9	C4	H10	117.241

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

using model chemistry: CCSD(T)=FULL/TZVP

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: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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