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	hartrees
Energy at 0K	-155.654557
Energy at 298.15K	-155.662260
HF Energy	-155.243936
Nuclear repulsion energy	114.693005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	2978	0.00
2	A	3094	2959	0.00
3	A	3027	2895	0.00
4	A	1735	1659	0.00
5	A	1576	1507	0.00
6	A	1481	1417	0.00
7	A	1379	1319	0.00
8	A	1187	1135	0.00
9	A	878	840	0.00
10	A	507	485	0.00
11	A	3079	2945	47.77
12	A	1567	1499	12.06
13	A	1122	1074	0.04
14	A	1007	963	36.05
15	A	242	232	3.67
16	A	160	153	0.68
17	A	3079	2945	0.00
18	A	1568	1500	0.00
19	A	1119	1070	0.00
20	A	761	728	0.00
21	A	203	195	0.00
22	A	3121	2986	60.41
23	A	3092	2957	18.92
24	A	3026	2895	41.69
25	A	1583	1514	12.89
26	A	1481	1417	7.79
27	A	1387	1327	1.50
28	A	1063	1017	4.56
29	A	1017	973	6.00
30	A	290	277	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	0.000
C2	0.000	-0.671	0.000
C3	-1.256	1.536	0.000
C4	1.256	-1.536	0.000
H5	0.952	1.209	0.000
H6	-0.952	-1.209	0.000
H7	-2.156	0.905	0.000
H8	2.156	-0.905	0.000
H9	-1.287	2.183	0.889
H10	-1.287	2.183	-0.889
H11	1.287	-2.183	0.889
H12	1.287	-2.183	-0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3417	1.5254	2.5393	1.0941	2.1077	2.1691	2.6707	2.1758	2.1758	3.2547	3.2547
C2	1.3417		2.5393	1.5254	2.1077	1.0941	2.6707	2.1691	3.2547	3.2547	2.1758	2.1758
C3	1.5254	2.5393		3.9686	2.2327	2.7621	1.0994	4.1957	1.1004	1.1004	4.5925	4.5925
C4	2.5393	1.5254	3.9686		2.7621	2.2327	4.1957	1.0994	4.5925	4.5925	1.1004	1.1004
H5	1.0941	2.1077	2.2327	2.7621		3.0788	3.1238	2.4329	2.5986	2.5986	3.5233	3.5233
H6	2.1077	1.0941	2.7621	2.2327	3.0788		2.4329	3.1238	3.5233	3.5233	2.5986	2.5986
H7	2.1691	2.6707	1.0994	4.1957	3.1238	2.4329		4.6771	1.7839	1.7839	4.7098	4.7098
H8	2.6707	2.1691	4.1957	1.0994	2.4329	3.1238	4.6771		4.7098	4.7098	1.7839	1.7839
H9	2.1758	3.2547	1.1004	4.5925	2.5986	3.5233	1.7839	4.7098		1.7786	5.0686	5.3716
H10	2.1758	3.2547	1.1004	4.5925	2.5986	3.5233	1.7839	4.7098	1.7786		5.3716	5.0686
H11	3.2547	2.1758	4.5925	1.1004	3.5233	2.5986	4.7098	1.7839	5.0686	5.3716		1.7786
H12	3.2547	2.1758	4.5925	1.1004	3.5233	2.5986	4.7098	1.7839	5.3716	5.0686	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.549	C1	C2	H6	119.490
C1	C3	H7	110.408	C1	C3	H9	110.878
C1	C3	H10	110.878	C2	C1	C3	124.549
C2	C1	H5	119.490	C2	C4	H8	110.408
C2	C4	H11	110.878	C2	C4	H12	110.878
C3	C1	H5	115.961	C4	C2	H6	115.961
H7	C3	H9	108.375	H7	C3	H10	108.375
H8	C4	H11	108.375	H8	C4	H12	108.375
H9	C3	H10	107.827	H11	C4	H12	107.827

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (E)-)

using model chemistry: CCD/3-21G*

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 CH3CHCHCH3 (2-Butene, (E)-)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (E)-)