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	hartrees
Energy at 0K	-613.829901
Energy at 298.15K	-613.836822
Nuclear repulsion energy	211.178876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3058	8.03
2	A'	3177	3034	11.88
3	A'	3163	3020	9.00
4	A'	3074	2935	7.57
5	A'	3060	2922	19.10
6	A'	1755	1676	13.68
7	A'	1554	1484	14.86
8	A'	1542	1472	7.40
9	A'	1467	1401	12.38
10	A'	1451	1386	3.00
11	A'	1392	1330	2.89
12	A'	1173	1120	49.54
13	A'	1107	1057	20.03
14	A'	1023	977	13.41
15	A'	923	882	17.89
16	A'	676	646	22.07
17	A'	444	424	10.61
18	A'	356	340	0.48
19	A'	282	269	0.38
20	A"	3133	2991	7.16
21	A"	3111	2970	12.61
22	A"	1547	1477	14.88
23	A"	1538	1468	7.03
24	A"	1105	1055	0.15
25	A"	1097	1047	0.14
26	A"	880	840	31.32
27	A"	449	429	6.42
28	A"	234	223	0.59
29	A"	178	170	0.35
30	A"	121	115	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	-2.183	-1.097	0.000
H2	-2.682	-0.127	0.000
H3	-2.517	-1.654	0.883
H4	-2.517	-1.654	-0.883
C5	0.000	0.165	0.000
H6	-0.130	-1.907	0.000
C7	-0.686	-0.974	0.000
H8	-0.152	2.105	0.885
H9	-0.152	2.105	-0.885
C10	-0.513	1.572	0.000
Cl11	1.767	0.091	0.000
H12	-1.604	1.590	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0908	1.0959	1.0959	2.5218	2.2064	1.5027	3.8944	3.8944	3.1484	4.1251	2.7489
H2	1.0908		1.7714	1.7714	2.6974	3.1105	2.1682	3.4880	3.4880	2.7546	4.4541	2.0271
H3	1.0959	1.7714		1.7662	3.2286	2.5573	2.1440	4.4413	4.7802	3.8985	4.7093	3.4835
H4	1.0959	1.7714	1.7662		3.2286	2.5573	2.1440	4.7802	4.4413	3.8985	4.7093	3.4835
C5	2.5218	2.6974	3.2286	3.2286		2.0759	1.3293	2.1377	2.1377	1.4971	1.7688	2.1453
H6	2.2064	3.1105	2.5573	2.5573	2.0759		1.0856	4.1083	4.1083	3.4992	2.7550	3.7943
C7	1.5027	2.1682	2.1440	2.1440	1.3293	1.0856		3.2477	3.2477	2.5512	2.6737	2.7231
H8	3.8944	3.4880	4.4413	4.7802	2.1377	4.1083	3.2477		1.7692	1.0945	2.9195	1.7769
H9	3.8944	3.4880	4.7802	4.4413	2.1377	4.1083	3.2477	1.7692		1.0945	2.9195	1.7769
C10	3.1484	2.7546	3.8985	3.8985	1.4971	3.4992	2.5512	1.0945	1.0945		2.7191	1.0910
Cl11	4.1251	4.4541	4.7093	4.7093	1.7688	2.7550	2.6737	2.9195	2.9195	2.7191		3.6895
H12	2.7489	2.0271	3.4835	3.4835	2.1453	3.7943	2.7231	1.7769	1.7769	1.0910	3.6895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.764	C1	C7	H6	116.034
H2	C1	H3	108.201	H2	C1	H4	108.201
H2	C1	C7	112.471	H3	C1	H4	107.381
H3	C1	C7	110.212	H4	C1	C7	110.212
C5	C7	H6	118.202	C5	C10	H8	110.173
C5	C10	H9	110.173	C5	C10	H12	111.001
C7	C5	C10	128.913	C7	C5	Cl11	118.630
H8	C10	H9	107.844	H8	C10	H12	108.786
H9	C10	H12	108.786	C10	C5	Cl11	112.457

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

using model chemistry: B1B95/3-21G*

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	-0.655
2	H	0.219
3	H	0.230
4	H	0.230
5	C	-0.157
6	H	0.231
7	C	-0.171
8	H	0.242
9	H	0.242
10	C	-0.639
11	Cl	-0.000
12	H	0.227

	x	y	z	Total
	-2.206	0.116	0.000	2.209
CHELPG
AIM
ESP

	x	y	z
x	9.621	1.436	0.000
y	1.436	8.078	0.000
z	0.000	0.000	4.473

<r²>	183.671
(<r²>)^1/2	13.553

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

using model chemistry: B1B95/3-21G*

States and conformations

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