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	hartrees
Energy at 0K	-616.780700
Energy at 298.15K	-616.787562
Nuclear repulsion energy	211.643086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3057	10.02
2	A'	3177	3033	14.52
3	A'	3168	3025	12.10
4	A'	3069	2930	12.66
5	A'	3057	2919	27.66
6	A'	1766	1686	13.16
7	A'	1499	1431	7.80
8	A'	1488	1421	4.09
9	A'	1423	1358	8.33
10	A'	1418	1354	1.87
11	A'	1346	1285	1.68
12	A'	1160	1108	31.54
13	A'	1089	1039	43.64
14	A'	1015	969	10.18
15	A'	928	886	14.94
16	A'	685	654	22.77
17	A'	441	421	8.84
18	A'	343	327	0.45
19	A'	267	255	0.46
20	A"	3138	2996	9.31
21	A"	3116	2975	15.81
22	A"	1487	1420	9.38
23	A"	1476	1410	4.67
24	A"	1062	1014	0.13
25	A"	1055	1007	0.12
26	A"	854	815	19.14
27	A"	447	427	3.67
28	A"	233	223	0.33
29	A"	171	163	0.30
30	A"	133	127	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	-2.168	-1.118	0.000
H2	-2.693	-0.163	0.000
H3	-2.498	-1.682	0.878
H4	-2.498	-1.682	-0.878
C5	0.000	0.173	0.000
H6	-0.110	-1.895	0.000
C7	-0.682	-0.972	0.000
H8	-0.156	2.112	0.881
H9	-0.156	2.112	-0.881
C10	-0.514	1.572	0.000
Cl11	1.759	0.099	0.000
H12	-1.603	1.594	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0899	1.0947	1.0947	2.5236	2.2001	1.4938	3.9064	3.9064	3.1584	4.1110	2.7703
H2	1.0899		1.7654	1.7654	2.7139	3.1102	2.1680	3.5197	3.5197	2.7857	4.4592	2.0674
H3	1.0947	1.7654		1.7567	3.2333	2.5537	2.1392	4.4589	4.7933	3.9115	4.6972	3.5077
H4	1.0947	1.7654	1.7567		3.2333	2.5537	2.1392	4.7933	4.4589	3.9115	4.6972	3.5077
C5	2.5236	2.7139	3.2333	3.2333		2.0713	1.3326	2.1353	2.1353	1.4904	1.7601	2.1423
H6	2.2001	3.1102	2.5537	2.5537	2.0713		1.0860	4.1033	4.1033	3.4909	2.7327	3.7954
C7	1.4938	2.1680	2.1392	2.1392	1.3326	1.0860		3.2501	3.2501	2.5496	2.6648	2.7264
H8	3.9064	3.5197	4.4589	4.7933	2.1353	4.1033	3.2501		1.7612	1.0932	2.9145	1.7717
H9	3.9064	3.5197	4.7933	4.4589	2.1353	4.1033	3.2501	1.7612		1.0932	2.9145	1.7717
C10	3.1584	2.7857	3.9115	3.9115	1.4904	3.4909	2.5496	1.0932	1.0932		2.7081	1.0899
Cl11	4.1110	4.4592	4.6972	4.6972	1.7601	2.7327	2.6648	2.9145	2.9145	2.7081		3.6794
H12	2.7703	2.0674	3.5077	3.5077	2.1423	3.7954	2.7264	1.7717	1.7717	1.0899	3.6794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.382	C1	C7	H6	116.143
H2	C1	H3	107.825	H2	C1	H4	107.825
H2	C1	C7	113.166	H3	C1	H4	106.715
H3	C1	C7	110.524	H4	C1	C7	110.524
C5	C7	H6	117.475	C5	C10	H8	110.543
C5	C10	H9	110.543	C5	C10	H12	111.305
C7	C5	C10	129.076	C7	C5	Cl11	118.345
H8	C10	H9	107.325	H8	C10	H12	108.501
H9	C10	H12	108.501	C10	C5	Cl11	112.580

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

using model chemistry: B1B95/6-31G**

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	-0.398
2	H	0.127
3	H	0.142
4	H	0.142
5	C	-0.102
6	H	0.130
7	C	-0.064
8	H	0.154
9	H	0.154
10	C	-0.379
11	Cl	-0.039
12	H	0.133

	x	y	z	Total
	-2.132	0.131	0.000	2.136
CHELPG
AIM
ESP

	x	y	z
x	10.090	1.456	0.000
y	1.456	8.649	0.000
z	0.000	0.000	4.995

<r²>	182.974
(<r²>)^1/2	13.527

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

using model chemistry: B1B95/6-31G**

States and conformations

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