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	hartrees
Energy at 0K	-155.760818
Energy at 298.15K	-155.765698
Nuclear repulsion energy	101.691530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3046	18.63
2	A'	3068	3026	6.21
3	A'	3063	3021	3.61
4	A'	2974	2933	34.03
5	A'	2027	2000	27.76
6	A'	1469	1449	2.34
7	A'	1435	1416	6.83
8	A'	1364	1345	2.29
9	A'	1326	1308	7.06
10	A'	1131	1115	0.15
11	A'	1061	1046	3.06
12	A'	866	854	5.93
13	A'	820	809	52.46
14	A'	561	553	5.13
15	A'	205	202	0.84
16	A"	3140	3097	4.71
17	A"	3033	2992	19.58
18	A"	1447	1427	5.96
19	A"	1021	1007	0.00
20	A"	986	973	0.00
21	A"	865	854	15.73
22	A"	520	513	5.38
23	A"	339	335	4.67
24	A"	169	166	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.683	1.842	0.000
C2	0.000	0.718	0.000
C3	0.681	-0.409	0.000
C4	0.071	-1.791	0.000
H5	-0.981	2.333	0.933
H6	-0.981	2.333	-0.933
H7	1.779	-0.351	0.000
H8	-1.027	-1.743	0.000
H9	0.395	-2.364	-0.887
H10	0.395	-2.364	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3150	2.6320	3.7100	1.0961	1.0961	3.2969	3.6015	4.4311	4.4311
C2	1.3150		1.3170	2.5098	2.1077	2.1077	2.0756	2.6669	3.2310	3.2310
C3	2.6320	1.3170		1.5102	3.3399	3.3399	1.0993	2.1676	2.1655	2.1655
C4	3.7100	2.5098	1.5102		4.3574	4.3574	2.2336	1.0997	1.1043	1.1043
H5	1.0961	2.1077	3.3399	4.3574		1.8663	3.9616	4.1823	5.2220	4.8947
H6	1.0961	2.1077	3.3399	4.3574	1.8663		3.9616	4.1823	4.8947	5.2220
H7	3.2969	2.0756	1.0993	2.2336	3.9616	3.9616		3.1326	2.5990	2.5990
H8	3.6015	2.6669	2.1676	1.0997	4.1823	4.1823	3.1326		1.7871	1.7871
H9	4.4311	3.2310	2.1655	1.1043	5.2220	4.8947	2.5990	1.7871		1.7741
H10	4.4311	3.2310	2.1655	1.1043	4.8947	5.2220	2.5990	1.7871	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.874	C2	C1	H5	121.640
C2	C1	H6	121.640	C2	C3	C4	125.031
C2	C3	H7	118.124	C3	C4	H8	111.334
C3	C4	H9	110.886	C3	C4	H10	110.886
C4	C3	H7	116.844	H5	C1	H6	116.721
H8	C4	H9	108.350	H8	C4	H10	108.350
H9	C4	H10	106.876

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

using model chemistry: PBEPBE/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	-0.446
2	C	0.305
3	C	-0.273
4	C	-0.385
5	H	0.134
6	H	0.134
7	H	0.125
8	H	0.135
9	H	0.136
10	H	0.136

	x	y	z	Total
	0.053	-0.434	0.000	0.437
CHELPG
AIM
ESP

	x	y	z
x	5.585	-2.610	0.000
y	-2.610	9.932	0.000
z	0.000	0.000	4.244

<r²>	99.342
(<r²>)^1/2	9.967

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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