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	hartrees
Energy at 0K	-155.773046
Energy at 298.15K	-155.778049
HF Energy	-155.773046
Nuclear repulsion energy	102.369457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3020	20.23
2	A'	3168	3011	5.65
3	A'	3163	3005	0.49
4	A'	3065	2913	33.02
5	A'	2105	2000	32.88
6	A'	1532	1456	2.65
7	A'	1498	1423	6.96
8	A'	1430	1359	2.53
9	A'	1382	1314	7.30
10	A'	1173	1115	0.12
11	A'	1108	1053	3.37
12	A'	899	854	5.49
13	A'	873	830	59.06
14	A'	582	553	5.72
15	A'	213	202	0.87
16	A"	3243	3082	3.98
17	A"	3128	2972	19.47
18	A"	1510	1435	7.13
19	A"	1069	1016	0.08
20	A"	1033	981	0.01
21	A"	904	859	17.84
22	A"	543	516	5.37
23	A"	353	336	5.42
24	A"	172	163	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.684	1.826	0.000
C2	0.000	0.713	0.000
C3	0.680	-0.403	0.000
C4	0.074	-1.779	0.000
H5	-0.981	2.311	0.928
H6	-0.981	2.311	-0.928
H7	1.770	-0.344	0.000
H8	-1.018	-1.729	0.000
H9	0.395	-2.346	-0.883
H10	0.395	-2.346	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3063	2.6138	3.6833	1.0884	1.0884	3.2756	3.5707	4.3982	4.3982
C2	1.3063		1.3075	2.4927	2.0923	2.0923	2.0615	2.6459	3.2078	3.2078
C3	2.6138	1.3075		1.5030	3.3154	3.3154	1.0913	2.1547	2.1524	2.1524
C4	3.6833	2.4927	1.5030		4.3244	4.3244	2.2219	1.0930	1.0970	1.0970
H5	1.0884	2.0923	3.3154	4.3244		1.8556	3.9343	4.1457	5.1823	4.8561
H6	1.0884	2.0923	3.3154	4.3244	1.8556		3.9343	4.1457	4.8561	5.1823
H7	3.2756	2.0615	1.0913	2.2219	3.9343	3.9343		3.1136	2.5845	2.5845
H8	3.5707	2.6459	2.1547	1.0930	4.1457	4.1457	3.1136		1.7761	1.7761
H9	4.3982	3.2078	2.1524	1.0970	5.1823	4.8561	2.5845	1.7761		1.7650
H10	4.3982	3.2078	2.1524	1.0970	4.8561	5.1823	2.5845	1.7761	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.783	C2	C1	H5	121.526
C2	C1	H6	121.526	C2	C3	C4	124.834
C2	C3	H7	118.213	C3	C4	H8	111.214
C3	C4	H9	110.791	C3	C4	H10	110.791
C4	C3	H7	116.953	H5	C1	H6	116.948
H8	C4	H9	108.391	H8	C4	H10	108.391
H9	C4	H10	107.125

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

using model chemistry: PBE1PBE/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	-0.574
2	C	0.314
3	C	-0.323
4	C	-0.549
5	H	0.191
6	H	0.191
7	H	0.187
8	H	0.192
9	H	0.186
10	H	0.186

	x	y	z	Total
	0.058	-0.402	0.000	0.406
CHELPG
AIM
ESP

	x	y	z
x	5.420	-2.600	0.000
y	-2.600	9.513	0.000
z	0.000	0.000	4.086

<r²>	98.132
(<r²>)^1/2	9.906

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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