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	hartrees
Energy at 0K	-155.755968
Energy at 298.15K	-155.761328
HF Energy	-154.972083
Nuclear repulsion energy	105.154458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3246	3125
2	A	3182	3064
3	A	3165	3047
4	A	1673	1611
5	A	1478	1423
6	A	1343	1293
7	A	1068	1028
8	A	1016	978
9	A	947	912
10	A	894	861
11	A	757	729
12	A	271	261
13	A	170	163
14	B	3244	3123
15	B	3173	3055
16	B	3157	3040
17	B	1680	1618
18	B	1446	1393
19	B	1310	1261
20	B	1106	1065
21	B	1031	993
22	B	948	912
23	B	616	594
24	B	476	458

Atom	x (Å)	y (Å)	z (Å)
C1	0.108	0.725	0.557
C2	-0.108	-0.725	0.557
C3	-0.108	1.525	-0.494
C4	0.108	-1.525	-0.494
H5	0.451	1.163	1.483
H6	-0.451	-1.163	1.483
H7	0.090	2.584	-0.439
H8	-0.499	1.134	-1.421
H9	-0.090	-2.584	-0.439
H10	0.499	-1.134	-1.421

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4656	1.3384	2.4832	1.0809	2.1761	2.1092	2.1089	3.4609	2.7420
C2	1.4656		2.4832	1.3384	2.1761	1.0809	3.4609	2.7420	2.1092	2.1089
C3	1.3384	2.4832		3.0583	2.0864	3.3548	1.0782	1.0797	4.1096	2.8808
C4	2.4832	1.3384	3.0583		3.3548	2.0864	4.1096	2.8808	1.0782	1.0797
H5	1.0809	2.1761	2.0864	3.3548		2.4949	2.4178	3.0559	4.2460	3.7033
H6	2.1761	1.0809	3.3548	2.0864	2.4949		4.2460	3.7033	2.4178	3.0559
H7	2.1092	3.4609	1.0782	4.1096	2.4178	4.2460		1.8474	5.1708	3.8668
H8	2.1089	2.7420	1.0797	2.8808	3.0559	3.7033	1.8474		3.8668	2.4773
H9	3.4609	2.1092	4.1096	1.0782	4.2460	2.4178	5.1708	3.8668		1.8474
H10	2.7420	2.1089	2.8808	1.0797	3.7033	3.0559	3.8668	2.4773	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.592	C1	C2	H6	116.613
C1	C3	H7	121.191	C1	C3	H8	121.043
C2	C1	C3	124.592	C2	C1	H5	116.613
C2	C4	H9	121.191	C2	C4	H10	121.043
C3	C1	H5	118.787	C4	C2	H6	118.787
H7	C3	H8	117.761	H9	C4	H10	117.761

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

using model chemistry: MP4=FULL/cc-pVTZ

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: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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