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	hartrees
Energy at 0K	-616.810819
Energy at 298.15K
Nuclear repulsion energy	209.396239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3076	8.94
2	A'	3043	3034	22.92
3	A'	3034	3025	12.10
4	A'	2961	2953	15.80
5	A'	2946	2937	33.87
6	A'	1659	1654	13.64
7	A'	1459	1455	6.72
8	A'	1451	1447	3.97
9	A'	1387	1383	4.83
10	A'	1373	1369	0.50
11	A'	1325	1321	1.44
12	A'	1114	1111	35.23
13	A'	1049	1046	24.38
14	A'	974	971	11.78
15	A'	876	873	24.12
16	A'	644	642	22.52
17	A'	417	415	10.81
18	A'	337	336	0.45
19	A'	259	258	0.40
20	A"	3002	2993	11.96
21	A"	2977	2968	19.23
22	A"	1448	1443	7.00
23	A"	1439	1435	5.75
24	A"	1040	1037	0.34
25	A"	1032	1029	0.51
26	A"	829	827	16.38
27	A"	432	431	3.20
28	A"	222	222	0.43
29	A"	165	165	0.25
30	A"	123	122	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-2.260	-0.991	0.000
H2	-2.733	-0.005	0.000
H3	-2.623	-1.539	0.881
H4	-2.623	-1.539	-0.881
C5	0.000	0.177	0.000
H6	-0.240	-1.889	0.000
C7	-0.753	-0.928	0.000
H8	-0.023	2.138	0.883
H9	-0.023	2.138	-0.883
C10	-0.418	1.619	0.000
Cl11	1.786	-0.016	0.000
H12	-1.508	1.716	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0940	1.0997	1.0997	2.5437	2.2103	1.5076	3.9463	3.9463	3.1942	4.1611	2.8092
H2	1.0940		1.7732	1.7732	2.7394	3.1253	2.1848	3.5662	3.5662	2.8279	4.5192	2.1122
H3	1.0997	1.7732		1.7626	3.2560	2.5643	2.1550	4.5036	4.8369	3.9512	4.7466	3.5518
H4	1.0997	1.7732	1.7626		3.2560	2.5643	2.1550	4.8369	4.5036	3.9512	4.7466	3.5518
C5	2.5437	2.7394	3.2560	3.2560		2.0803	1.3378	2.1508	2.1508	1.5013	1.7963	2.1548
H6	2.2103	3.1253	2.5643	2.5643	2.0803		1.0893	4.1287	4.1287	3.5128	2.7588	3.8218
C7	1.5076	2.1848	2.1550	2.1550	1.3378	1.0893		3.2736	3.2736	2.5694	2.6980	2.7500
H8	3.9463	3.5662	4.5036	4.8369	2.1508	4.1287	3.2736		1.7661	1.0979	2.9486	1.7788
H9	3.9463	3.5662	4.8369	4.5036	2.1508	4.1287	3.2736	1.7661		1.0979	2.9486	1.7788
C10	3.1942	2.8279	3.9512	3.9512	1.5013	3.5128	2.5694	1.0979	1.0979		2.7445	1.0946
Cl11	4.1611	4.5192	4.7466	4.7466	1.7963	2.7588	2.6980	2.9486	2.9486	2.7445		3.7220
H12	2.8092	2.1122	3.5518	3.5518	2.1548	3.8218	2.7500	1.7788	1.7788	1.0946	3.7220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.649	C1	C7	H6	115.736
H2	C1	H3	107.856	H2	C1	H4	107.856
H2	C1	C7	113.281	H3	C1	H4	106.531
H3	C1	C7	110.519	H4	C1	C7	110.519
C5	C7	H6	117.615	C5	C10	H8	110.726
C5	C10	H9	110.726	C5	C10	H12	111.250
C7	C5	C10	129.557	C7	C5	Cl11	118.083
H8	C10	H9	107.089	H8	C10	H12	108.457
H9	C10	H12	108.457	C10	C5	Cl11	112.360

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

using model chemistry: BLYP/cc-pVTZ

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	-0.264
2	H	0.089
3	H	0.100
4	H	0.100
5	C	0.082
6	H	0.110
7	C	-0.105
8	H	0.108
9	H	0.108
10	C	-0.262
11	Cl	-0.155
12	H	0.090

	x	y	z	Total
	-2.083	0.289	0.000	2.103
CHELPG
AIM
ESP

<r²>	187.350
(<r²>)^1/2	13.688

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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