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	hartrees
Energy at 0K	-155.774448
Energy at 298.15K	-155.779443
HF Energy	-155.605605
Nuclear repulsion energy	102.198592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3019	25.21
2	A'	3175	3014	6.61
3	A'	3167	3006	0.58
4	A'	3074	2918	34.50
5	A'	2076	1971	22.65
6	A'	1550	1472	2.60
7	A'	1516	1439	3.58
8	A'	1453	1379	3.16
9	A'	1398	1327	7.99
10	A'	1171	1111	0.04
11	A'	1118	1061	3.31
12	A'	896	851	4.66
13	A'	877	833	52.31
14	A'	578	548	5.18
15	A'	213	202	0.67
16	A"	3249	3084	5.67
17	A"	3133	2974	23.82
18	A"	1534	1456	5.38
19	A"	1087	1032	0.28
20	A"	1048	995	0.01
21	A"	909	863	15.73
22	A"	543	516	4.96
23	A"	348	330	4.55
24	A"	166	158	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.689	1.832	0.000
C2	0.000	0.715	0.000
C3	0.685	-0.404	0.000
C4	0.076	-1.785	0.000
H5	-0.990	2.314	0.926
H6	-0.990	2.314	-0.926
H7	1.773	-0.348	0.000
H8	-1.015	-1.731	0.000
H9	0.395	-2.350	-0.882
H10	0.395	-2.350	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3116	2.6233	3.6964	1.0869	1.0869	3.2876	3.5775	4.4088	4.4088
C2	1.3116		1.3117	2.5014	2.0964	2.0964	2.0672	2.6484	3.2140	3.2140
C3	2.6233	1.3117		1.5096	3.3241	3.3241	1.0899	2.1563	2.1565	2.1565
C4	3.6964	2.5014	1.5096		4.3357	4.3357	2.2241	1.0917	1.0952	1.0952
H5	1.0869	2.0964	3.3241	4.3357		1.8518	3.9470	4.1501	5.1907	4.8658
H6	1.0869	2.0964	3.3241	4.3357	1.8518		3.9470	4.1501	4.8658	5.1907
H7	3.2876	2.0672	1.0899	2.2241	3.9470	3.9470		3.1121	2.5859	2.5859
H8	3.5775	2.6484	2.1563	1.0917	4.1501	4.1501	3.1121		1.7743	1.7743
H9	4.4088	3.2140	2.1565	1.0952	5.1907	4.8658	2.5859	1.7743		1.7644
H10	4.4088	3.2140	2.1565	1.0952	4.8658	5.1907	2.5859	1.7743	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.797	C2	C1	H5	121.584
C2	C1	H6	121.584	C2	C3	C4	124.752
C2	C3	H7	118.519	C3	C4	H8	110.954
C3	C4	H9	110.765	C3	C4	H10	110.765
C4	C3	H7	116.730	H5	C1	H6	116.830
H8	C4	H9	108.454	H8	C4	H10	108.454
H9	C4	H10	107.329

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.522
2	C	0.291
3	C	-0.290
4	C	-0.481
5	H	0.171
6	H	0.171
7	H	0.165
8	H	0.169
9	H	0.164
10	H	0.164

	x	y	z	Total
	0.056	-0.370	0.000	0.374
CHELPG
AIM
ESP

	x	y	z
x	5.382	-2.575	0.000
y	-2.575	9.315	0.000
z	0.000	0.000	4.056

<r²>	98.617
(<r²>)^1/2	9.931

All results from a given calculation for CH2CCHCH3 (1,2-Butadiene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)