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	hartrees
Energy at 0K	-616.717717
Energy at 298.15K	-616.724424
Nuclear repulsion energy	208.537871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3077	10.98
2	A'	3064	3040	21.42
3	A'	3055	3031	15.91
4	A'	2973	2950	15.84
5	A'	2957	2934	34.14
6	A'	1675	1662	13.33
7	A'	1471	1459	5.83
8	A'	1461	1450	2.51
9	A'	1396	1385	3.22
10	A'	1382	1371	1.60
11	A'	1323	1313	2.74
12	A'	1117	1109	38.14
13	A'	1055	1047	28.53
14	A'	979	972	11.27
15	A'	882	876	23.25
16	A'	644	639	25.39
17	A'	417	414	11.95
18	A'	338	336	0.44
19	A'	260	258	0.47
20	A"	3024	3001	14.13
21	A"	2998	2975	22.19
22	A"	1458	1447	6.14
23	A"	1448	1437	4.21
24	A"	1043	1035	0.04
25	A"	1028	1020	0.03
26	A"	823	817	16.57
27	A"	424	421	2.79
28	A"	223	222	0.25
29	A"	169	168	0.20
30	A"	128	127	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.268	-0.991	0.000
H2	-2.741	0.001	0.000
H3	-2.636	-1.540	0.885
H4	-2.636	-1.540	-0.885
C5	0.000	0.179	0.000
H6	-0.245	-1.899	0.000
C7	-0.758	-0.933	0.000
H8	-0.023	2.148	0.887
H9	-0.023	2.148	-0.887
C10	-0.418	1.626	0.000
Cl11	1.793	-0.019	0.000
H12	-1.513	1.722	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0988	1.1044	1.1044	2.5524	2.2184	1.5115	3.9601	3.9601	3.2052	4.1764	2.8163
H2	1.0988		1.7800	1.7800	2.7469	3.1375	2.1921	3.5756	3.5756	2.8352	4.5343	2.1144
H3	1.1044	1.7800		1.7701	3.2688	2.5750	2.1627	4.5197	4.8547	3.9656	4.7659	3.5615
H4	1.1044	1.7800	1.7701		3.2688	2.5750	2.1627	4.8547	4.5197	3.9656	4.7659	3.5615
C5	2.5524	2.7469	3.2688	3.2688		2.0925	1.3459	2.1599	2.1599	1.5063	1.8040	2.1611
H6	2.2184	3.1375	2.5750	2.5750	2.0925		1.0940	4.1494	4.1494	3.5296	2.7730	3.8370
C7	1.5115	2.1921	2.1627	2.1627	1.3459	1.0940		3.2897	3.2897	2.5818	2.7102	2.7605
H8	3.9601	3.5756	4.5197	4.8547	2.1599	4.1494	3.2897		1.7741	1.1024	2.9631	1.7855
H9	3.9601	3.5756	4.8547	4.5197	2.1599	4.1494	3.2897	1.7741		1.1024	2.9631	1.7855
C10	3.2052	2.8352	3.9656	3.9656	1.5063	3.5296	2.5818	1.1024	1.1024		2.7556	1.0992
Cl11	4.1764	4.5343	4.7659	4.7659	1.8040	2.7730	2.7102	2.9631	2.9631	2.7556		3.7363
H12	2.8163	2.1144	3.5615	3.5615	2.1611	3.8370	2.7605	1.7855	1.7855	1.0992	3.7363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.469	C1	C7	H6	115.804
H2	C1	H3	107.792	H2	C1	H4	107.792
H2	C1	C7	113.291	H3	C1	H4	106.535
H3	C1	C7	110.574	H4	C1	C7	110.574
C5	C7	H6	117.727	C5	C10	H8	110.829
C5	C10	H9	110.829	C5	C10	H12	111.117
C7	C5	C10	129.611	C7	C5	Cl11	117.998
H8	C10	H9	107.153	H8	C10	H12	108.389
H9	C10	H12	108.389	C10	C5	Cl11	112.391

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

using model chemistry: BLYP/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	-0.320
2	H	0.100
3	H	0.113
4	H	0.113
5	C	-0.038
6	H	0.086
7	C	-0.023
8	H	0.125
9	H	0.125
10	C	-0.314
11	Cl	-0.072
12	H	0.107

	x	y	z	Total
	-2.176	0.289	0.000	2.195
CHELPG
AIM
ESP

<r²>	188.159
(<r²>)^1/2	13.717

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

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

States and conformations

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