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	hartrees
Energy at 0K	-155.578207
Energy at 298.15K	-155.583219
HF Energy	-154.919055
Nuclear repulsion energy	102.331552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3026	12.72
2	A'	3182	3015	3.03
3	A'	3177	3009	4.78
4	A'	3080	2918	25.89
5	A'	2087	1977	18.04
6	A'	1534	1454	2.29
7	A'	1501	1422	4.06
8	A'	1440	1364	3.06
9	A'	1387	1314	6.98
10	A'	1164	1103	0.02
11	A'	1110	1052	3.24
12	A'	894	847	17.17
13	A'	887	840	30.13
14	A'	573	543	5.85
15	A'	211	199	0.69
16	A"	3263	3092	2.47
17	A"	3144	2979	17.34
18	A"	1517	1437	4.61
19	A"	1078	1021	0.71
20	A"	1041	986	0.36
21	A"	907	860	13.63
22	A"	543	515	3.79
23	A"	347	328	4.65
24	A"	169	160	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.691	1.826	0.000
C2	0.000	0.714	0.000
C3	0.687	-0.401	0.000
C4	0.076	-1.782	0.000
H5	-0.989	2.306	0.926
H6	-0.989	2.306	-0.926
H7	1.773	-0.340	0.000
H8	-1.014	-1.727	0.000
H9	0.395	-2.345	-0.882
H10	0.395	-2.345	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3094	2.6185	3.6882	1.0847	1.0847	3.2804	3.5681	4.3995	4.3995
C2	1.3094		1.3091	2.4964	2.0907	2.0907	2.0623	2.6432	3.2078	3.2078
C3	2.6185	1.3091		1.5100	3.3155	3.3155	1.0878	2.1569	2.1548	2.1548
C4	3.6882	2.4964	1.5100		4.3244	4.3244	2.2268	1.0910	1.0939	1.0939
H5	1.0847	2.0907	3.3155	4.3244		1.8519	3.9352	4.1384	5.1785	4.8530
H6	1.0847	2.0907	3.3155	4.3244	1.8519		3.9352	4.1384	4.8530	5.1785
H7	3.2804	2.0623	1.0878	2.2268	3.9352	3.9352		3.1130	2.5879	2.5879
H8	3.5681	2.6432	2.1569	1.0910	4.1384	4.1384	3.1130		1.7731	1.7731
H9	4.3995	3.2078	2.1548	1.0939	5.1785	4.8530	2.5879	1.7731		1.7631
H10	4.3995	3.2078	2.1548	1.0939	4.8530	5.1785	2.5879	1.7731	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.805	C2	C1	H5	121.392
C2	C1	H6	121.392	C2	C3	C4	124.487
C2	C3	H7	118.435	C3	C4	H8	111.018
C3	C4	H9	110.678	C3	C4	H10	110.678
C4	C3	H7	117.077	H5	C1	H6	117.215
H8	C4	H9	108.484	H8	C4	H10	108.484
H9	C4	H10	107.385

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

using model chemistry: QCISD/6-31G(2df,p)

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

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

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