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	hartrees
Energy at 0K	-154.416023
Energy at 298.15K	-154.421423
HF Energy	-154.052464
Nuclear repulsion energy	104.253425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3095	6.07
2	A	3184	3019	2.34
3	A	3171	3006	17.28
4	A	1663	1576	2.04
5	A	1533	1453	5.27
6	A	1395	1322	0.06
7	A	1117	1059	0.29
8	A	1029	976	3.79
9	A	959	909	8.12
10	A	879	834	0.34
11	A	769	729	5.68
12	A	285	270	0.04
13	A	169	161	0.01
14	B	3262	3092	23.56
15	B	3177	3012	7.52
16	B	3164	3000	5.54
17	B	1682	1594	1.41
18	B	1518	1439	0.72
19	B	1361	1291	0.39
20	B	1156	1096	5.38
21	B	1047	992	40.16
22	B	960	910	76.89
23	B	651	617	7.05
24	B	472	448	11.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	0.733	0.557
C2	-0.124	-0.733	0.557
C3	-0.124	1.540	-0.492
C4	0.124	-1.540	-0.492
H5	0.527	1.157	1.476
H6	-0.527	-1.157	1.476
H7	0.092	2.604	-0.459
H8	-0.566	1.158	-1.408
H9	-0.092	-2.604	-0.459
H10	0.566	-1.158	-1.408

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4869	1.3463	2.5035	1.0894	2.2001	2.1288	2.1255	3.4945	2.7629
C2	1.4869		2.5035	1.3463	2.2001	1.0894	3.4945	2.7629	2.1288	2.1255
C3	1.3463	2.5035		3.0909	2.1077	3.3628	1.0854	1.0868	4.1444	2.9326
C4	2.5035	1.3463	3.0909		3.3628	2.1077	4.1444	2.9326	1.0854	1.0868
H5	1.0894	2.2001	2.1077	3.3628		2.5423	2.4548	3.0842	4.2741	3.6987
H6	2.2001	1.0894	3.3628	2.1077	2.5423		4.2741	3.6987	2.4548	3.0842
H7	2.1288	3.4945	1.0854	4.1444	2.4548	4.2741		1.8500	5.2106	3.9088
H8	2.1255	2.7629	1.0868	2.9326	3.0842	3.6987	1.8500		3.9088	2.5784
H9	3.4945	2.1288	4.1444	1.0854	4.2741	2.4548	5.2106	3.9088		1.8500
H10	2.7629	2.1255	2.9326	1.0868	3.6987	3.0842	3.9088	2.5784	1.8500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.092	C1	C2	H6	116.441
C1	C3	H7	121.821	C1	C3	H8	121.388
C2	C1	C3	124.092	C2	C1	H5	116.441
C2	C4	H9	121.821	C2	C4	H10	121.388
C3	C1	H5	119.466	C4	C2	H6	119.466
H7	C3	H8	116.785	H9	C4	H10	116.785

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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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