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	hartrees
Energy at 0K	-155.941777
Energy at 298.15K	-155.946814
Nuclear repulsion energy	101.937279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3028	31.98
2	A'	3144	3024	8.44
3	A'	3131	3012	0.75
4	A'	3034	2919	42.52
5	A'	2085	2005	29.95
6	A'	1545	1486	3.09
7	A'	1517	1459	6.69
8	A'	1455	1400	2.86
9	A'	1402	1349	5.08
10	A'	1178	1133	0.34
11	A'	1122	1079	4.62
12	A'	923	888	66.78
13	A'	892	858	4.45
14	A'	583	561	6.09
15	A'	217	209	1.05
16	A"	3215	3093	10.49
17	A"	3089	2972	29.22
18	A"	1530	1472	8.08
19	A"	1095	1053	0.02
20	A"	1064	1024	0.14
21	A"	920	885	20.34
22	A"	556	535	5.28
23	A"	347	334	5.79
24	A"	161	154	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.684	1.837	0.000
C2	0.000	0.718	0.000
C3	0.681	-0.404	0.000
C4	0.074	-1.791	0.000
H5	-0.984	2.329	0.923
H6	-0.984	2.329	-0.923
H7	1.771	-0.356	0.000
H8	-1.019	-1.747	0.000
H9	0.395	-2.358	-0.883
H10	0.395	-2.358	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3117	2.6248	3.7062	1.0879	1.0879	3.2926	3.5993	4.4213	4.4213
C2	1.3117		1.3131	2.5099	2.1011	2.1011	2.0716	2.6669	3.2250	3.2250
C3	2.6248	1.3131		1.5132	3.3310	3.3310	1.0911	2.1658	2.1631	2.1631
C4	3.7062	2.5099	1.5132		4.3521	4.3521	2.2220	1.0937	1.0980	1.0980
H5	1.0879	2.1011	3.3310	4.3521		1.8461	3.9564	4.1786	5.2090	4.8859
H6	1.0879	2.1011	3.3310	4.3521	1.8461		3.9564	4.1786	4.8859	5.2090
H7	3.2926	2.0716	1.0911	2.2220	3.9564	3.9564		3.1171	2.5847	2.5847
H8	3.5993	2.6669	2.1658	1.0937	4.1786	4.1786	3.1171		1.7760	1.7760
H9	4.4213	3.2250	2.1631	1.0980	5.2090	4.8859	2.5847	1.7760		1.7664
H10	4.4213	3.2250	2.1631	1.0980	4.8859	5.2090	2.5847	1.7760	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.798	C2	C1	H5	121.951
C2	C1	H6	121.951	C2	C3	C4	125.102
C2	C3	H7	118.718	C3	C4	H8	111.343
C3	C4	H9	110.865	C3	C4	H10	110.865
C4	C3	H7	116.179	H5	C1	H6	116.098
H8	C4	H9	108.256	H8	C4	H10	108.256
H9	C4	H10	107.102

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

using model chemistry: B3LYP/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	-0.424
2	C	0.185
3	C	-0.223
4	C	-0.433
5	H	0.150
6	H	0.150
7	H	0.147
8	H	0.151
9	H	0.148
10	H	0.148

	x	y	z	Total
	0.067	-0.422	0.000	0.428
CHELPG
AIM
ESP

	x	y	z
x	5.335	-2.721	0.000
y	-2.721	9.509	0.000
z	0.000	0.000	3.955

<r²>	99.223
(<r²>)^1/2	9.961

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

using model chemistry: B3LYP/6-31G

States and conformations

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