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	hartrees
Energy at 0K	-154.856087
Energy at 298.15K	-154.861350
Nuclear repulsion energy	102.337565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3342	3009	26.16
2	A'	3320	2990	8.95
3	A'	3307	2977	22.82
4	A'	3198	2879	64.47
5	A'	2198	1979	69.64
6	A'	1649	1484	5.13
7	A'	1616	1455	10.89
8	A'	1569	1413	4.18
9	A'	1492	1344	5.67
10	A'	1240	1117	0.79
11	A'	1207	1087	5.22
12	A'	1055	949	86.92
13	A'	939	845	2.79
14	A'	625	563	17.63
15	A'	236	212	3.70
16	A"	3418	3077	14.03
17	A"	3267	2942	47.52
18	A"	1637	1474	10.54
19	A"	1190	1071	1.17
20	A"	1145	1031	0.20
21	A"	1003	903	26.63
22	A"	606	546	3.06
23	A"	380	342	18.25
24	A"	168	152	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.679	1.837	0.000
C2	0.000	0.716	0.000
C3	0.680	-0.403	0.000
C4	0.069	-1.791	0.000
H5	-0.968	2.315	0.918
H6	-0.968	2.315	-0.918
H7	1.755	-0.345	0.000
H8	-1.012	-1.745	0.000
H9	0.389	-2.346	-0.876
H10	0.389	-2.346	0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3106	2.6196	3.7034	1.0750	1.0750	3.2686	3.5971	4.4043	4.4043
C2	1.3106		1.3090	2.5071	2.0830	2.0830	2.0506	2.6607	3.2078	3.2078
C3	2.6196	1.3090		1.5159	3.3087	3.3087	1.0772	2.1591	2.1506	2.1506
C4	3.7034	2.5071	1.5159		4.3330	4.3330	2.2213	1.0816	1.0852	1.0852
H5	1.0750	2.0830	3.3087	4.3330		1.8362	3.9160	4.1629	5.1751	4.8544
H6	1.0750	2.0830	3.3087	4.3330	1.8362		3.9160	4.1629	4.8544	5.1751
H7	3.2686	2.0506	1.0772	2.2213	3.9160	3.9160		3.1012	2.5765	2.5765
H8	3.5971	2.6607	2.1591	1.0816	4.1629	4.1629	3.1012		1.7576	1.7576
H9	4.4043	3.2078	2.1506	1.0852	5.1751	4.8544	2.5765	1.7576		1.7517
H10	4.4043	3.2078	2.1506	1.0852	4.8544	5.1751	2.5765	1.7576	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.933	C2	C1	H5	121.345
C2	C1	H6	121.345	C2	C3	C4	124.965
C2	C3	H7	118.164	C3	C4	H8	111.354
C3	C4	H9	110.453	C3	C4	H10	110.453
C4	C3	H7	116.871	H5	C1	H6	117.309
H8	C4	H9	108.417	H8	C4	H10	108.417
H9	C4	H10	107.634

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

using model chemistry: HF/SDD

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	-0.502
2	C	0.064
3	C	-0.169
4	C	-0.588
5	H	0.207
6	H	0.207
7	H	0.207
8	H	0.197
9	H	0.189
10	H	0.189

	x	y	z	Total
	0.062	-0.520	0.000	0.524
CHELPG
AIM
ESP

	x	y	z
x	5.600	-2.868	0.000
y	-2.868	9.648	0.000
z	0.000	0.000	3.948

<r²>	99.099
(<r²>)^1/2	9.955

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

using model chemistry: HF/SDD

States and conformations

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