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	hartrees
Energy at 0K	-156.736514
Energy at 298.15K	-156.744231
HF Energy	-156.122205
Nuclear repulsion energy	114.883927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3028	0.00
2	A	3152	3015	0.00
3	A	3058	2925	0.00
4	A	1780	1703	0.00
5	A	1491	1427	0.00
6	A	1424	1362	0.00
7	A	1331	1273	0.00
8	A	1177	1126	0.00
9	A	886	848	0.00
10	A	501	479	0.00
11	A	3128	2993	47.36
12	A	1481	1417	10.25
13	A	1073	1026	1.83
14	A	1001	958	26.49
15	A	245	235	2.84
16	A	171	164	0.87
17	A	3129	2993	0.00
18	A	1482	1418	0.00
19	A	1066	1019	0.00
20	A	749	717	0.00
21	A	220	210	0.00
22	A	3171	3033	70.57
23	A	3149	3013	13.85
24	A	3057	2925	63.75
25	A	1498	1433	13.87
26	A	1424	1362	2.07
27	A	1328	1270	4.62
28	A	1104	1057	2.21
29	A	987	945	8.67
30	A	281	269	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.673	0.000
C2	0.000	-0.673	0.000
C3	-1.241	1.534	0.000
C4	1.241	-1.534	0.000
H5	0.966	1.202	0.000
H6	-0.966	-1.202	0.000
H7	-2.155	0.915	0.000
H8	2.155	-0.915	0.000
H9	-1.269	2.191	0.889
H10	-1.269	2.191	-0.889
H11	1.269	-2.191	0.889
H12	1.269	-2.191	-0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3456	1.5102	2.5314	1.1011	2.1088	2.1689	2.6771	2.1694	2.1694	3.2562	3.2562
C2	1.3456		2.5314	1.5102	2.1088	1.1011	2.6771	2.1689	3.2562	3.2562	2.1694	2.1694
C3	1.5102	2.5314		3.9455	2.2314	2.7492	1.1041	4.1869	1.1062	1.1062	4.5786	4.5786
C4	2.5314	1.5102	3.9455		2.7492	2.2314	4.1869	1.1041	4.5786	4.5786	1.1062	1.1062
H5	1.1011	2.1088	2.2314	2.7492		3.0835	3.1342	2.4283	2.6008	2.6008	3.5205	3.5205
H6	2.1088	1.1011	2.7492	2.2314	3.0835		2.4283	3.1342	3.5205	3.5205	2.6008	2.6008
H7	2.1689	2.6771	1.1041	4.1869	3.1342	2.4283		4.6831	1.7899	1.7899	4.7081	4.7081
H8	2.6771	2.1689	4.1869	1.1041	2.4283	3.1342	4.6831		4.7081	4.7081	1.7899	1.7899
H9	2.1694	3.2562	1.1062	4.5786	2.6008	3.5205	1.7899	4.7081		1.7785	5.0641	5.3673
H10	2.1694	3.2562	1.1062	4.5786	2.6008	3.5205	1.7899	4.7081	1.7785		5.3673	5.0641
H11	3.2562	2.1694	4.5786	1.1062	3.5205	2.6008	4.7081	1.7899	5.0641	5.3673		1.7785
H12	3.2562	2.1694	4.5786	1.1062	3.5205	2.6008	4.7081	1.7899	5.3673	5.0641	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.749	C1	C2	H6	118.714
C1	C3	H7	111.177	C1	C3	H9	111.089
C1	C3	H10	111.089	C2	C1	C3	124.749
C2	C1	H5	118.714	C2	C4	H8	111.177
C2	C4	H11	111.089	C2	C4	H12	111.089
C3	C1	H5	116.536	C4	C2	H6	116.536
H7	C3	H9	108.157	H7	C3	H10	108.157
H8	C4	H11	108.157	H8	C4	H12	108.157
H9	C3	H10	107.008	H11	C4	H12	107.008

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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