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	hartrees
Energy at 0K	-155.885755
Energy at 298.15K	-155.890610
HF Energy	-155.885755
Nuclear repulsion energy	101.731648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3036	29.30
2	A'	3075	3022	9.92
3	A'	3071	3019	1.95
4	A'	2977	2925	47.49
5	A'	2009	1975	38.54
6	A'	1478	1452	3.81
7	A'	1445	1421	7.71
8	A'	1379	1356	3.14
9	A'	1334	1311	9.29
10	A'	1129	1110	0.36
11	A'	1067	1049	3.25
12	A'	863	848	5.40
13	A'	830	816	61.25
14	A'	558	549	9.18
15	A'	202	198	2.03
16	A"	3147	3092	5.74
17	A"	3034	2982	23.51
18	A"	1459	1434	6.97
19	A"	1033	1015	0.62
20	A"	998	981	0.17
21	A"	866	851	19.19
22	A"	520	511	5.22
23	A"	328	322	9.60
24	A"	155	152	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.691	1.839	0.000
C2	0.000	0.718	0.000
C3	0.685	-0.406	0.000
C4	0.076	-1.792	0.000
H5	-0.990	2.325	0.931
H6	-0.990	2.325	-0.931
H7	1.779	-0.345	0.000
H8	-1.020	-1.743	0.000
H9	0.400	-2.359	-0.886
H10	0.400	-2.359	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3162	2.6327	3.7103	1.0924	1.0924	3.2967	3.5968	4.4264	4.4264
C2	1.3162		1.3166	2.5110	2.1044	2.1044	2.0724	2.6643	3.2269	3.2269
C3	2.6327	1.3166		1.5136	3.3363	3.3363	1.0952	2.1666	2.1631	2.1631
C4	3.7103	2.5110	1.5136		4.3531	4.3531	2.2340	1.0964	1.1007	1.1007
H5	1.0924	2.1044	3.3363	4.3531		1.8625	3.9576	4.1736	5.2127	4.8860
H6	1.0924	2.1044	3.3363	4.3531	1.8625		3.9576	4.1736	4.8860	5.2127
H7	3.2967	2.0724	1.0952	2.2340	3.9576	3.9576		3.1279	2.5958	2.5958
H8	3.5968	2.6643	2.1666	1.0964	4.1736	4.1736	3.1279		1.7831	1.7831
H9	4.4264	3.2269	2.1631	1.1007	5.2127	4.8860	2.5958	1.7831		1.7715
H10	4.4264	3.2269	2.1631	1.1007	4.8860	5.2127	2.5958	1.7831	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.536	C2	C1	H5	121.529
C2	C1	H6	121.529	C2	C3	C4	124.957
C2	C3	H7	118.291	C3	C4	H8	111.122
C3	C4	H9	110.701	C3	C4	H10	110.701
C4	C3	H7	116.752	H5	C1	H6	116.941
H8	C4	H9	108.471	H8	C4	H10	108.471
H9	C4	H10	107.251

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

using model chemistry: B97D3/6-31+G**

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	-0.545
2	C	0.605
3	C	-0.400
4	C	-0.636
5	H	0.159
6	H	0.159
7	H	0.161
8	H	0.167
9	H	0.165
10	H	0.165

	x	y	z	Total
	0.051	-0.490	0.000	0.493
CHELPG
AIM
ESP

	x	y	z
x	6.832	-2.528	0.000
y	-2.528	11.073	0.000
z	0.000	0.000	5.241

<r²>	99.769
(<r²>)^1/2	9.988

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

using model chemistry: B97D3/6-31+G**

States and conformations

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