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	hartrees
Energy at 0K	-157.202973
Energy at 298.15K	-157.210645
Nuclear repulsion energy	114.805987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3023	0.00
2	A	3125	3004	0.00
3	A	3024	2907	0.00
4	A	1739	1672	0.00
5	A	1515	1456	0.00
6	A	1440	1384	0.00
7	A	1336	1284	0.00
8	A	1179	1134	0.00
9	A	881	847	0.00
10	A	499	479	0.00
11	A	3093	2973	78.86
12	A	1507	1449	26.64
13	A	1081	1039	0.12
14	A	1010	971	65.03
15	A	246	237	6.35
16	A	162	156	1.49
17	A	3092	2972	0.00
18	A	1507	1449	0.00
19	A	1086	1043	0.00
20	A	770	740	0.00
21	A	212	203	0.00
22	A	3156	3034	109.64
23	A	3123	3002	26.76
24	A	3024	2906	83.76
25	A	1521	1462	28.51
26	A	1440	1384	17.84
27	A	1338	1286	1.13
28	A	1090	1048	1.67
29	A	1005	966	23.50
30	A	277	267	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.675	0.000
C2	0.000	-0.675	0.000
C3	-1.238	1.547	0.000
C4	1.238	-1.547	0.000
H5	0.958	1.201	0.000
H6	-0.958	-1.201	0.000
H7	-2.152	0.941	0.000
H8	2.152	-0.941	0.000
H9	-1.262	2.201	0.884
H10	-1.262	2.201	-0.884
H11	1.262	-2.201	0.884
H12	1.262	-2.201	-0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3506	1.5138	2.5435	1.0931	2.1070	2.1688	2.6918	2.1684	2.1684	3.2630	3.2630
C2	1.3506		2.5435	1.5138	2.1070	1.0931	2.6918	2.1688	3.2630	3.2630	2.1684	2.1684
C3	1.5138	2.5435		3.9620	2.2230	2.7622	1.0969	4.2051	1.0999	1.0999	4.5909	4.5909
C4	2.5435	1.5138	3.9620		2.7622	2.2230	4.2051	1.0969	4.5909	4.5909	1.0999	1.0999
H5	1.0931	2.1070	2.2230	2.7622		3.0733	3.1215	2.4528	2.5904	2.5904	3.5284	3.5284
H6	2.1070	1.0931	2.7622	2.2230	3.0733		2.4528	3.1215	3.5284	3.5284	2.5904	2.5904
H7	2.1688	2.6918	1.0969	4.2051	3.1215	2.4528		4.6984	1.7779	1.7779	4.7237	4.7237
H8	2.6918	2.1688	4.2051	1.0969	2.4528	3.1215	4.6984		4.7237	4.7237	1.7779	1.7779
H9	2.1684	3.2630	1.0999	4.5909	2.5904	3.5284	1.7779	4.7237		1.7674	5.0745	5.3735
H10	2.1684	3.2630	1.0999	4.5909	2.5904	3.5284	1.7779	4.7237	1.7674		5.3735	5.0745
H11	3.2630	2.1684	4.5909	1.0999	3.5284	2.5904	4.7237	1.7779	5.0745	5.3735		1.7674
H12	3.2630	2.1684	4.5909	1.0999	3.5284	2.5904	4.7237	1.7779	5.3735	5.0745	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.148	C1	C2	H6	118.762
C1	C3	H7	111.349	C1	C3	H9	111.134
C1	C3	H10	111.134	C2	C1	C3	125.148
C2	C1	H5	118.762	C2	C4	H8	111.349
C2	C4	H11	111.134	C2	C4	H12	111.134
C3	C1	H5	116.091	C4	C2	H6	116.091
H7	C3	H9	108.061	H7	C3	H10	108.061
H8	C4	H11	108.061	H8	C4	H12	108.061
H9	C3	H10	106.920	H11	C4	H12	106.920

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

using model chemistry: B3LYP/LANL2DZ

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	-0.142
2	C	-0.142
3	C	-0.676
4	C	-0.676
5	H	0.204
6	H	0.204
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.205
11	H	0.205
12	H	0.205

	x	y	z
x	6.015	-1.025	0.000
y	-1.025	8.601	0.000
z	0.000	0.000	4.423

<r²>	113.320
(<r²>)^1/2	10.645

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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