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	hartrees
Energy at 0K	-155.951573
Energy at 298.15K	-155.956523
Nuclear repulsion energy	101.346405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3037	36.91
2	A'	3142	3020	3.16
3	A'	3137	3015	4.95
4	A'	3034	2916	41.91
5	A'	2051	1971	39.69
6	A'	1521	1462	6.59
7	A'	1487	1429	13.40
8	A'	1434	1379	5.78
9	A'	1370	1317	3.18
10	A'	1160	1115	1.15
11	A'	1102	1059	6.42
12	A'	920	884	92.73
13	A'	879	845	5.73
14	A'	566	544	9.74
15	A'	207	199	2.59
16	A"	3229	3104	11.42
17	A"	3106	2986	35.16
18	A"	1511	1452	12.98
19	A"	1075	1033	0.01
20	A"	1037	997	0.63
21	A"	909	873	28.78
22	A"	546	525	6.53
23	A"	332	320	11.18
24	A"	158	152	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.695	1.850	0.000
C2	0.000	0.722	0.000
C3	0.688	-0.409	0.000
C4	0.077	-1.802	0.000
H5	-0.993	2.337	0.928
H6	-0.993	2.337	-0.928
H7	1.779	-0.354	0.000
H8	-1.017	-1.757	0.000
H9	0.401	-2.366	-0.886
H10	0.401	-2.366	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3245	2.6488	3.7321	1.0895	1.0895	3.3137	3.6215	4.4450	4.4450
C2	1.3245		1.3243	2.5251	2.1101	2.1101	2.0797	2.6802	3.2376	3.2376
C3	2.6488	1.3243		1.5208	3.3504	3.3504	1.0925	2.1739	2.1668	2.1668
C4	3.7321	2.5251	1.5208		4.3737	4.3737	2.2345	1.0949	1.0990	1.0990
H5	1.0895	2.1101	3.3504	4.3737		1.8564	3.9732	4.1979	5.2292	4.9048
H6	1.0895	2.1101	3.3504	4.3737	1.8564		3.9732	4.1979	4.9048	5.2292
H7	3.3137	2.0797	1.0925	2.2345	3.9732	3.9732		3.1287	2.5939	2.5939
H8	3.6215	2.6802	2.1739	1.0949	4.1979	4.1979	3.1287		1.7795	1.7795
H9	4.4450	3.2376	2.1668	1.0990	5.2292	4.9048	2.5939	1.7795		1.7711
H10	4.4450	3.2376	2.1668	1.0990	4.9048	5.2292	2.5939	1.7795	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.660	C2	C1	H5	121.578
C2	C1	H6	121.578	C2	C3	C4	124.989
C2	C3	H7	118.435	C3	C4	H8	111.386
C3	C4	H9	110.567	C3	C4	H10	110.567
C4	C3	H7	116.576	H5	C1	H6	116.844
H8	C4	H9	108.413	H8	C4	H10	108.413
H9	C4	H10	107.368

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

using model chemistry: B3LYP/LANL2DZ

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	-0.558
2	C	0.122
3	C	-0.208
4	C	-0.652
5	H	0.221
6	H	0.221
7	H	0.214
8	H	0.219
9	H	0.210
10	H	0.210

	x	y	z	Total
	0.040	-0.535	0.000	0.537
CHELPG
AIM
ESP

	x	y	z
x	5.584	-2.680	0.000
y	-2.680	9.617	0.000
z	0.000	0.000	4.016

<r²>	100.176
(<r²>)^1/2	10.009

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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