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	hartrees
Energy at 0K	-157.285906
Energy at 298.15K	-157.293657
HF Energy	-157.285906
Nuclear repulsion energy	115.890996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3005	0.00
2	A	3093	2986	0.00
3	A	3016	2911	0.00
4	A	1740	1679	0.00
5	A	1493	1442	0.00
6	A	1420	1371	0.00
7	A	1339	1293	0.00
8	A	1169	1128	0.00
9	A	877	846	0.00
10	A	504	487	0.00
11	A	3056	2951	47.81
12	A	1483	1432	16.06
13	A	1072	1035	2.01
14	A	1003	968	39.05
15	A	246	237	4.17
16	A	176	170	1.34
17	A	3057	2951	0.00
18	A	1484	1433	0.00
19	A	1075	1038	0.00
20	A	765	739	0.00
21	A	231	223	0.00
22	A	3123	3015	74.12
23	A	3091	2984	20.22
24	A	3015	2911	70.59
25	A	1502	1450	20.57
26	A	1419	1370	4.38
27	A	1335	1289	4.06
28	A	1073	1036	2.90
29	A	993	959	14.26
30	A	284	274	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.581	0.000
C2	-0.323	-0.581	0.000
C3	-0.323	1.933	0.000
C4	0.323	-1.933	0.000
H5	1.412	0.572	0.000
H6	-1.412	-0.572	0.000
H7	-1.412	1.855	0.000
H8	1.412	-1.855	0.000
H9	-0.025	2.515	0.878
H10	-0.025	2.515	-0.878
H11	0.025	-2.515	0.878
H12	0.025	-2.515	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3299	1.4988	2.5140	1.0889	2.0836	2.1533	2.6684	2.1525	2.1525	3.2319	3.2319
C2	1.3299		2.5140	1.4988	2.0836	1.0889	2.6684	2.1533	3.2319	3.2319	2.1525	2.1525
C3	1.4988	2.5140		3.9198	2.2061	2.7310	1.0917	4.1669	1.0946	1.0946	4.5474	4.5474
C4	2.5140	1.4988	3.9198		2.7310	2.2061	4.1669	1.0917	4.5474	4.5474	1.0946	1.0946
H5	1.0889	2.0836	2.2061	2.7310		3.0472	3.1027	2.4267	2.5721	2.5721	3.4959	3.4959
H6	2.0836	1.0889	2.7310	2.2061	3.0472		2.4267	3.1027	3.4959	3.4959	2.5721	2.5721
H7	2.1533	2.6684	1.0917	4.1669	3.1027	2.4267		4.6632	1.7691	1.7691	4.6837	4.6837
H8	2.6684	2.1533	4.1669	1.0917	2.4267	3.1027	4.6632		4.6837	4.6837	1.7691	1.7691
H9	2.1525	3.2319	1.0946	4.5474	2.5721	3.4959	1.7691	4.6837		1.7556	5.0306	5.3281
H10	2.1525	3.2319	1.0946	4.5474	2.5721	3.4959	1.7691	4.6837	1.7556		5.3281	5.0306
H11	3.2319	2.1525	4.5474	1.0946	3.4959	2.5721	4.6837	1.7691	5.0306	5.3281		1.7556
H12	3.2319	2.1525	4.5474	1.0946	3.4959	2.5721	4.6837	1.7691	5.3281	5.0306	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.322	C1	C2	H6	118.610
C1	C3	H7	111.480	C1	C3	H9	111.237
C1	C3	H10	111.237	C2	C1	C3	125.322
C2	C1	H5	118.610	C2	C4	H8	111.480
C2	C4	H11	111.237	C2	C4	H12	111.237
C3	C1	H5	116.068	C4	C2	H6	116.068
H7	C3	H9	108.029	H7	C3	H10	108.029
H8	C4	H11	108.029	H8	C4	H12	108.029
H9	C3	H10	106.623	H11	C4	H12	106.623

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

using model chemistry: B3LYP/TZVP

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	-0.100
2	C	-0.100
3	C	-0.375
4	C	-0.375
5	H	0.115
6	H	0.115
7	H	0.119
8	H	0.119
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120

	x	y	z
x	6.752	0.461	0.000
y	0.461	10.063	0.000
z	0.000	0.000	5.567

<r²>	111.994
(<r²>)^1/2	10.583

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

using model chemistry: B3LYP/TZVP

States and conformations

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