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	hartrees
Energy at 0K	-155.972037
Energy at 298.15K	-155.977034
Nuclear repulsion energy	102.660173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3021	20.21
2	A'	3143	3007	5.49
3	A'	3141	3005	0.36
4	A'	3047	2915	34.59
5	A'	2085	1994	42.89
6	A'	1508	1442	3.27
7	A'	1472	1408	10.62
8	A'	1407	1346	3.09
9	A'	1362	1303	6.23
10	A'	1160	1110	0.17
11	A'	1095	1048	3.22
12	A'	890	852	7.19
13	A'	876	838	54.56
14	A'	576	551	8.81
15	A'	210	201	1.56
16	A"	3220	3080	2.90
17	A"	3105	2971	20.53
18	A"	1485	1421	8.15
19	A"	1059	1013	0.33
20	A"	1018	974	0.06
21	A"	901	862	19.23
22	A"	543	520	4.79
23	A"	343	328	8.18
24	A"	167	159	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.681	1.821	0.000
C2	0.000	0.711	0.000
C3	0.678	-0.401	0.000
C4	0.073	-1.775	0.000
H5	-0.976	2.302	0.927
H6	-0.976	2.302	-0.927
H7	1.764	-0.334	0.000
H8	-1.015	-1.728	0.000
H9	0.394	-2.340	-0.880
H10	0.394	-2.340	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3019	2.6046	3.6741	1.0853	1.0853	3.2596	3.5641	4.3863	4.3863
C2	1.3019		1.3027	2.4875	2.0838	2.0838	2.0507	2.6420	3.1998	3.1998
C3	2.6046	1.3027		1.5010	3.3017	3.3017	1.0883	2.1509	2.1477	2.1477
C4	3.6741	2.4875	1.5010		4.3107	4.3107	2.2212	1.0896	1.0938	1.0938
H5	1.0853	2.0838	3.3017	4.3107		1.8541	3.9139	4.1350	5.1660	4.8398
H6	1.0853	2.0838	3.3017	4.3107	1.8541		3.9139	4.1350	4.8398	5.1660
H7	3.2596	2.0507	1.0883	2.2212	3.9139	3.9139		3.1090	2.5829	2.5829
H8	3.5641	2.6420	2.1509	1.0896	4.1350	4.1350	3.1090		1.7709	1.7709
H9	4.3863	3.1998	2.1477	1.0938	5.1660	4.8398	2.5829	1.7709		1.7603
H10	4.3863	3.1998	2.1477	1.0938	4.8398	5.1660	2.5829	1.7709	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.782	C2	C1	H5	121.328
C2	C1	H6	121.328	C2	C3	C4	124.906
C2	C3	H7	117.837	C3	C4	H8	111.255
C3	C4	H9	110.747	C3	C4	H10	110.747
C4	C3	H7	117.257	H5	C1	H6	117.344
H8	C4	H9	108.400	H8	C4	H10	108.400
H9	C4	H10	107.155

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

using model chemistry: mPW1PW91/6-311G**

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	-0.282
2	C	0.009
3	C	-0.229
4	C	-0.313
5	H	0.141
6	H	0.141
7	H	0.136
8	H	0.132
9	H	0.132
10	H	0.132

	x	y	z	Total
	0.051	-0.416	0.000	0.419
CHELPG
AIM
ESP

	x	y	z
x	6.003	-2.486	0.000
y	-2.486	10.135	0.000
z	0.000	0.000	4.523

<r²>	97.861
(<r²>)^1/2	9.892

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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