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	hartrees
Energy at 0K	-155.855478
Energy at 298.15K	-155.849472
HF Energy	-155.989976
Nuclear repulsion energy	102.446134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3024	21.57
2	A'	3126	3016	6.80
3	A'	3118	3009	0.15
4	A'	3025	2919	34.58
5	A'	2079	2006	29.32
6	A'	1506	1453	2.08
7	A'	1477	1425	5.58
8	A'	1405	1355	3.52
9	A'	1365	1317	8.15
10	A'	1155	1115	0.03
11	A'	1091	1053	2.80
12	A'	881	850	9.44
13	A'	873	842	39.24
14	A'	576	556	5.96
15	A'	212	205	0.66
16	A"	3195	3083	4.11
17	A"	3076	2968	21.34
18	A"	1483	1432	4.46
19	A"	1060	1022	0.43
20	A"	1024	989	0.17
21	A"	902	871	13.01
22	A"	542	523	3.72
23	A"	351	339	4.41
24	A"	173	167	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.679	1.825	0.000
C2	0.000	0.714	0.000
C3	0.678	-0.400	0.000
C4	0.071	-1.781	0.000
H5	-0.976	2.313	0.925
H6	-0.976	2.313	-0.925
H7	1.766	-0.343	0.000
H8	-1.020	-1.735	0.000
H9	0.394	-2.348	-0.881
H10	0.394	-2.348	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3023	2.6056	3.6830	1.0869	1.0869	3.2677	3.5764	4.3981	4.3981
C2	1.3023		1.3032	2.4955	2.0891	2.0891	2.0579	2.6527	3.2104	3.2104
C3	2.6056	1.3032		1.5084	3.3084	3.3084	1.0899	2.1597	2.1574	2.1574
C4	3.6830	2.4955	1.5084		4.3252	4.3252	2.2224	1.0920	1.0965	1.0965
H5	1.0869	2.0891	3.3084	4.3252		1.8498	3.9275	4.1522	5.1827	4.8581
H6	1.0869	2.0891	3.3084	4.3252	1.8498		3.9275	4.1522	4.8581	5.1827
H7	3.2677	2.0579	1.0899	2.2224	3.9275	3.9275		3.1142	2.5847	2.5847
H8	3.5764	2.6527	2.1597	1.0920	4.1522	4.1522	3.1142		1.7748	1.7748
H9	4.3981	3.2104	2.1574	1.0965	5.1827	4.8581	2.5847	1.7748		1.7622
H10	4.3981	3.2104	2.1574	1.0965	4.8581	5.1827	2.5847	1.7748	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.960	C2	C1	H5	121.551
C2	C1	H6	121.551	C2	C3	C4	124.904
C2	C3	H7	118.361	C3	C4	H8	111.145
C3	C4	H9	110.795	C3	C4	H10	110.795
C4	C3	H7	116.735	H5	C1	H6	116.896
H8	C4	H9	108.429	H8	C4	H10	108.429
H9	C4	H10	107.113

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

using model chemistry: G4

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	-0.494
2	C	0.413
3	C	-0.267
4	C	-0.408
5	H	0.130
6	H	0.130
7	H	0.111
8	H	0.127
9	H	0.129
10	H	0.129

	x	y	z	Total
	0.067	-0.402	0.000	0.408
CHELPG
AIM
ESP

<r²>	98.187
(<r²>)^1/2	9.909

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

using model chemistry: G4

States and conformations

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