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	hartrees
Energy at 0K	-41.731847
Energy at 298.15K	-41.738601
Nuclear repulsion energy	90.387357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3057	15.55
2	A'	3120	3025	28.18
3	A'	3107	3012	21.53
4	A'	3026	2933	20.07
5	A'	3011	2919	43.05
6	A'	1700	1648	13.45
7	A'	1503	1457	8.88
8	A'	1494	1449	4.05
9	A'	1427	1383	5.08
10	A'	1415	1372	1.29
11	A'	1346	1305	1.77
12	A'	1138	1103	41.72
13	A'	1072	1039	25.50
14	A'	994	963	9.48
15	A'	899	872	24.51
16	A'	659	639	25.42
17	A'	426	413	9.29
18	A'	338	327	0.37
19	A'	261	253	0.46
20	A"	3082	2988	20.09
21	A"	3057	2964	29.68
22	A"	1495	1449	9.79
23	A"	1483	1438	6.14
24	A"	1063	1031	1.77
25	A"	1053	1021	0.72
26	A"	846	820	19.62
27	A"	427	414	4.12
28	A"	226	220	0.55
29	A"	163	158	0.34
30	A"	124	120	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.156	-2.145	0.000
H2	-0.938	-2.176	0.000
H3	0.510	-2.696	0.883
H4	0.510	-2.696	-0.883
C5	0.000	0.403	0.000
H6	1.801	-0.652	0.000
C7	0.713	-0.735	0.000
H8	-1.808	1.176	0.885
H9	-1.808	1.176	-0.885
C10	-1.497	0.605	0.000
Cl11	0.896	1.959	0.000
H12	-2.027	-0.353	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0942	1.0994	1.0994	2.5529	2.2214	1.5165	3.9583	3.9583	3.2088	4.1707	2.8243
H2	1.0942		1.7740	1.7740	2.7442	3.1340	2.1918	3.5741	3.5741	2.8367	4.5237	2.1236
H3	1.0994	1.7740		1.7655	3.2627	2.5736	2.1605	4.5131	4.8468	3.9634	4.7543	3.5648
H4	1.0994	1.7740	1.7655		3.2627	2.5736	2.1605	4.8468	4.5131	3.9634	4.7543	3.5648
C5	2.5529	2.7442	3.2627	3.2627		2.0869	1.3430	2.1562	2.1562	1.5110	1.7959	2.1633
H6	2.2214	3.1340	2.5736	2.5736	2.0869		1.0903	4.1408	4.1408	3.5294	2.7635	3.8392
C7	1.5165	2.1918	2.1605	2.1605	1.3430	1.0903		3.2850	3.2850	2.5852	2.7003	2.7669
H8	3.9583	3.5741	4.5131	4.8468	2.1562	4.1408	3.2850		1.7690	1.0976	2.9511	1.7796
H9	3.9583	3.5741	4.8468	4.5131	2.1562	4.1408	3.2850	1.7690		1.0976	2.9511	1.7796
C10	3.2088	2.8367	3.9634	3.9634	1.5110	3.5294	2.5852	1.0976	1.0976		2.7501	1.0945
Cl11	4.1707	4.5237	4.7543	4.7543	1.7959	2.7635	2.7003	2.9511	2.9511	2.7501		3.7270
H12	2.8243	2.1236	3.5648	3.5648	2.1633	3.8392	2.7669	1.7796	1.7796	1.0945	3.7270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.339	C1	C7	H6	115.930
H2	C1	H3	107.946	H2	C1	H4	107.946
H2	C1	C7	113.187	H3	C1	H4	106.826
H3	C1	C7	110.346	H4	C1	C7	110.346
C5	C7	H6	117.731	C5	C10	H8	110.491
C5	C10	H9	110.491	C5	C10	H12	111.250
C7	C5	C10	129.770	C7	C5	Cl11	117.980
H8	C10	H9	107.389	H8	C10	H12	108.553
H9	C10	H12	108.553	C10	C5	Cl11	112.250

All results from a given calculation for CH₃CClCHCH₃ (2-Butene, 2-chloro-, (E)-)

using model chemistry: B3LYP/CEP-121G*

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	-0.583
2	H	0.170
3	H	0.176
4	H	0.176
5	C	0.173
6	H	0.203
7	C	-0.138
8	H	0.187
9	H	0.187
10	C	-0.588
11	Cl	-0.129
12	H	0.165

	x	y	z	Total
	-1.106	-1.865	0.000	2.168
CHELPG
AIM
ESP

	x	y	z
x	8.698	-0.326	0.000
y	-0.326	12.101	0.000
z	0.000	0.000	5.861

<r²>	130.940
(<r²>)^1/2	11.443

All results from a given calculation for CH3CClCHCH3 (2-Butene, 2-chloro-, (E)-)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for CH₃CClCHCH₃ (2-Butene, 2-chloro-, (E)-)