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	hartrees
Energy at 0K	-154.939118
Energy at 298.15K	-154.944377
Nuclear repulsion energy	103.041642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	2984	17.13
2	A'	3274	2974	7.16
3	A'	3251	2953	16.76
4	A'	3162	2872	49.85
5	A'	2201	1999	60.24
6	A'	1622	1474	2.76
7	A'	1592	1447	6.27
8	A'	1533	1393	4.11
9	A'	1469	1334	13.20
10	A'	1222	1110	0.04
11	A'	1183	1075	3.55
12	A'	997	906	57.66
13	A'	932	847	2.80
14	A'	620	563	11.38
15	A'	232	211	1.48
16	A"	3353	3046	5.69
17	A"	3211	2917	37.36
18	A"	1601	1455	6.32
19	A"	1161	1055	2.48
20	A"	1113	1011	1.19
21	A"	980	890	18.67
22	A"	591	537	3.09
23	A"	377	342	9.55
24	A"	180	164	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.677	1.815	0.000
C2	0.000	0.710	0.000
C3	0.676	-0.394	0.000
C4	0.070	-1.775	0.000
H5	-0.967	2.289	0.922
H6	-0.967	2.289	-0.922
H7	1.753	-0.325	0.000
H8	-1.012	-1.726	0.000
H9	0.390	-2.331	-0.876
H10	0.390	-2.331	0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2957	2.5904	3.6659	1.0765	1.0765	3.2380	3.5562	4.3697	4.3697
C2	1.2957		1.2947	2.4854	2.0686	2.0686	2.0360	2.6377	3.1888	3.1888
C3	2.5904	1.2947		1.5079	3.2788	3.2788	1.0792	2.1507	2.1455	2.1455
C4	3.6659	2.4854	1.5079		4.2940	4.2940	2.2217	1.0830	1.0866	1.0866
H5	1.0765	2.0686	3.2788	4.2940		1.8433	3.8838	4.1198	5.1404	4.8159
H6	1.0765	2.0686	3.2788	4.2940	1.8433		3.8838	4.1198	4.8159	5.1404
H7	3.2380	2.0360	1.0792	2.2217	3.8838	3.8838		3.1002	2.5792	2.5792
H8	3.5562	2.6377	2.1507	1.0830	4.1198	4.1198	3.1002		1.7608	1.7608
H9	4.3697	3.1888	2.1455	1.0866	5.1404	4.8159	2.5792	1.7608		1.7529
H10	4.3697	3.1888	2.1455	1.0866	4.8159	5.1404	2.5792	1.7608	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.988	C2	C1	H5	121.112
C2	C1	H6	121.112	C2	C3	C4	124.775
C2	C3	H7	117.826	C3	C4	H8	111.155
C3	C4	H9	110.517	C3	C4	H10	110.517
C4	C3	H7	117.400	H5	C1	H6	117.775
H8	C4	H9	108.508	H8	C4	H10	108.508
H9	C4	H10	107.529

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

using model chemistry: HF/6-311G**

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	-0.237
2	C	-0.030
3	C	-0.208
4	C	-0.207
5	H	0.128
6	H	0.128
7	H	0.121
8	H	0.104
9	H	0.100
10	H	0.100

	x	y	z	Total
	0.071	-0.409	0.000	0.415
CHELPG
AIM
ESP

	x	y	z
x	5.905	-2.613	0.000
y	-2.613	9.951	0.000
z	0.000	0.000	4.375

<r²>	97.557
(<r²>)^1/2	9.877

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

using model chemistry: HF/6-311G**

States and conformations

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