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	hartrees
Energy at 0K	-155.531163
Energy at 298.15K	-155.536491
HF Energy	-154.933288
Nuclear repulsion energy	103.865902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3145	5.24
2	A	3184	3071	9.62
3	A	3163	3050	13.50
4	A	1707	1646	1.58
5	A	1472	1420	8.27
6	A	1337	1290	0.00
7	A	1068	1030	0.00
8	A	997	961	4.53
9	A	946	913	7.86
10	A	892	860	0.59
11	A	744	718	4.06
12	A	271	262	0.00
13	A	164	158	0.09
14	B	3259	3144	19.77
15	B	3171	3059	12.44
16	B	3160	3048	1.73
17	B	1702	1641	6.06
18	B	1440	1389	0.80
19	B	1309	1263	0.85
20	B	1100	1061	2.00
21	B	1017	981	33.68
22	B	949	915	60.60
23	B	620	598	9.38
24	B	459	442	12.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	0.733	0.557
C2	-0.119	-0.733	0.557
C3	-0.119	1.548	-0.494
C4	0.119	-1.548	-0.494
H5	0.498	1.167	1.491
H6	-0.498	-1.167	1.491
H7	0.094	2.619	-0.440
H8	-0.544	1.165	-1.428
H9	-0.094	-2.619	-0.440
H10	0.544	-1.165	-1.428

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4857	1.3506	2.5115	1.0977	2.2055	2.1333	2.1367	3.5041	2.7793
C2	1.4857		2.5115	1.3506	2.2055	1.0977	3.5041	2.7793	2.1333	2.1367
C3	1.3506	2.5115		3.1046	2.1136	3.3845	1.0939	1.0952	4.1675	2.9449
C4	2.5115	1.3506	3.1046		3.3845	2.1136	4.1675	2.9449	1.0939	1.0952
H5	1.0977	2.2055	2.1136	3.3845		2.5373	2.4498	3.0997	4.2913	3.7366
H6	2.2055	1.0977	3.3845	2.1136	2.5373		4.2913	3.7366	2.4498	3.0997
H7	2.1333	3.5041	1.0939	4.1675	2.4498	4.2913		1.8705	5.2420	3.9372
H8	2.1367	2.7793	1.0952	2.9449	3.0997	3.7366	1.8705		3.9372	2.5724
H9	3.5041	2.1333	4.1675	1.0939	4.2913	2.4498	5.2420	3.9372		1.8705
H10	2.7793	2.1367	2.9449	1.0952	3.7366	3.0997	3.9372	2.5724	1.8705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.550	C1	C2	H6	116.430
C1	C3	H7	121.183	C1	C3	H8	121.412
C2	C1	C3	124.550	C2	C1	H5	116.430
C2	C4	H9	121.183	C2	C4	H10	121.412
C3	C1	H5	119.011	C4	C2	H6	119.011
H7	C3	H8	117.400	H9	C4	H10	117.400

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

using model chemistry: CCD/aug-cc-pVDZ

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: CCD/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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