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	hartrees
Energy at 0K	-157.252381
Energy at 298.15K	-157.260106
HF Energy	-157.252381
Nuclear repulsion energy	115.657891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	3012	0.00
2	A_g	3102	2993	0.00
3	A_g	3016	2910	0.00
4	A_g	1743	1682	0.00
5	A_g	1501	1449	0.00
6	A_g	1417	1368	0.00
7	A_g	1335	1288	0.00
8	A_g	1169	1128	0.00
9	A_g	871	841	0.00
10	A_g	492	475	0.00
11	A_u	3064	2957	56.16
12	A_u	1492	1439	8.20
13	A_u	1071	1033	1.83
14	A_u	1018	982	21.28
15	A_u	243	234	2.82
16	A_u	186	179	0.96
17	B_g	3064	2957	0.00
18	B_g	1492	1440	0.00
19	B_g	1061	1024	0.00
20	B_g	751	725	0.00
21	B_g	239	230	0.00
22	B_u	3127	3017	87.04
23	B_u	3101	2993	17.57
24	B_u	3015	2909	78.12
25	B_u	1510	1457	12.21
26	B_u	1415	1366	2.77
27	B_u	1326	1279	7.75
28	B_u	1078	1040	2.57
29	B_u	981	947	13.23
30	B_u	271	262	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.583	0.000
C2	-0.325	-0.583	0.000
C3	-0.325	1.938	0.000
C4	0.325	-1.938	0.000
H5	1.416	0.579	0.000
H6	-1.416	-0.579	0.000
H7	-1.416	1.855	0.000
H8	1.416	-1.855	0.000
H9	-0.026	2.521	0.880
H10	-0.026	2.521	-0.880
H11	0.026	-2.521	0.880
H12	0.026	-2.521	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3346	1.5034	2.5208	1.0910	2.0936	2.1569	2.6710	2.1574	2.1574	3.2397	3.2397
C2	1.3346		2.5208	1.5034	2.0936	1.0910	2.6710	2.1569	3.2397	3.2397	2.1574	2.1574
C3	1.5034	2.5208		3.9304	2.2087	2.7438	1.0943	4.1740	1.0973	1.0973	4.5584	4.5584
C4	2.5208	1.5034	3.9304		2.7438	2.2087	4.1740	1.0943	4.5584	4.5584	1.0973	1.0973
H5	1.0910	2.0936	2.2087	2.7438		3.0603	3.1066	2.4347	2.5738	2.5738	3.5097	3.5097
H6	2.0936	1.0910	2.7438	2.2087	3.0603		2.4347	3.1066	3.5097	3.5097	2.5738	2.5738
H7	2.1569	2.6710	1.0943	4.1740	3.1066	2.4347		4.6682	1.7749	1.7749	4.6910	4.6910
H8	2.6710	2.1569	4.1740	1.0943	2.4347	3.1066	4.6682		4.6910	4.6910	1.7749	1.7749
H9	2.1574	3.2397	1.0973	4.5584	2.5738	3.5097	1.7749	4.6910		1.7609	5.0416	5.3403
H10	2.1574	3.2397	1.0973	4.5584	2.5738	3.5097	1.7749	4.6910	1.7609		5.3403	5.0416
H11	3.2397	2.1574	4.5584	1.0973	3.5097	2.5738	4.6910	1.7749	5.0416	5.3403		1.7609
H12	3.2397	2.1574	4.5584	1.0973	3.5097	2.5738	4.6910	1.7749	5.3403	5.0416	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.202	C1	C2	H6	118.993
C1	C3	H7	111.292	C1	C3	H9	111.151
C1	C3	H10	111.151	C2	C1	C3	125.202
C2	C1	H5	118.993	C2	C4	H8	111.292
C2	C4	H11	111.151	C2	C4	H12	111.151
C3	C1	H5	115.805	C4	C2	H6	115.805
H7	C3	H9	108.169	H7	C3	H10	108.169
H8	C4	H11	108.169	H8	C4	H12	108.169
H9	C3	H10	106.726	H11	C4	H12	106.726

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

using model chemistry: TPSSh/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 CH3CHCHCH3 (2-Butene, (E)-)

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

States and conformations

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