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	hartrees
Energy at 0K	-155.069125
Energy at 298.15K	-155.074042
Nuclear repulsion energy	102.356208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3037	9.96
2	A'	3075	3017	2.68
3	A'	3067	3010	2.49
4	A'	2980	2925	24.35
5	A'	2075	2037	31.49
6	A'	1474	1447	3.24
7	A'	1434	1407	12.19
8	A'	1365	1339	3.33
9	A'	1328	1303	3.65
10	A'	1146	1124	0.37
11	A'	1070	1050	2.98
12	A'	883	867	8.38
13	A'	823	808	61.04
14	A'	572	561	6.17
15	A'	207	203	0.97
16	A"	3146	3087	1.74
17	A"	3043	2986	11.68
18	A"	1442	1415	9.35
19	A"	1019	999	0.14
20	A"	988	970	0.41
21	A"	868	851	18.19
22	A"	529	520	5.81
23	A"	354	347	5.71
24	A"	175	172	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.683	1.823	0.000
C2	0.000	0.710	0.000
C3	0.679	-0.408	0.000
C4	0.075	-1.770	0.000
H5	-0.984	2.316	0.934
H6	-0.984	2.316	-0.934
H7	1.779	-0.348	0.000
H8	-1.026	-1.719	0.000
H9	0.394	-2.348	-0.887
H10	0.394	-2.348	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3057	2.6140	3.6723	1.0978	1.0978	3.2824	3.5592	4.3983	4.3983
C2	1.3057		1.3083	2.4814	2.1019	2.1019	2.0698	2.6371	3.2084	3.2084
C3	2.6140	1.3083		1.4903	3.3252	3.3252	1.1010	2.1509	2.1521	2.1521
C4	3.6723	2.4814	1.4903		4.3228	4.3228	2.2193	1.1013	1.1056	1.1056
H5	1.0978	2.1019	3.3252	4.3228		1.8673	3.9500	4.1419	5.1926	4.8633
H6	1.0978	2.1019	3.3252	4.3228	1.8673		3.9500	4.1419	4.8633	5.1926
H7	3.2824	2.0698	1.1010	2.2193	3.9500	3.9500		3.1215	2.5888	2.5888
H8	3.5592	2.6371	2.1509	1.1013	4.1419	4.1419	3.1215		1.7880	1.7880
H9	4.3983	3.2084	2.1521	1.1056	5.1926	4.8633	2.5888	1.7880		1.7734
H10	4.3983	3.2084	2.1521	1.1056	4.8633	5.1926	2.5888	1.7880	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.757	C2	C1	H5	121.735
C2	C1	H6	121.735	C2	C3	C4	124.785
C2	C3	H7	118.173	C3	C4	H8	111.298
C3	C4	H9	111.132	C3	C4	H10	111.132
C4	C3	H7	117.042	H5	C1	H6	116.529
H8	C4	H9	108.227	H8	C4	H10	108.227
H9	C4	H10	106.644

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

using model chemistry: LSDA/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	-0.612
2	C	0.388
3	C	-0.329
4	C	-0.569
5	H	0.186
6	H	0.186
7	H	0.178
8	H	0.192
9	H	0.190
10	H	0.190

	x	y	z	Total
	0.060	-0.439	0.000	0.444
CHELPG
AIM
ESP

	x	y	z
x	5.538	-2.605	0.000
y	-2.605	9.777	0.000
z	0.000	0.000	4.202

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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