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	hartrees
Energy at 0K	-616.906171
Energy at 298.15K	-616.913035
HF Energy	-616.906171
Nuclear repulsion energy	210.567897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3055	7.91
2	A'	3129	3020	20.58
3	A'	3116	3009	12.57
4	A'	3038	2933	13.91
5	A'	3025	2920	29.95
6	A'	1730	1670	15.04
7	A'	1499	1447	9.46
8	A'	1488	1437	5.76
9	A'	1429	1380	7.42
10	A'	1417	1368	0.65
11	A'	1362	1315	1.49
12	A'	1151	1111	38.35
13	A'	1084	1046	28.15
14	A'	1007	972	10.87
15	A'	910	879	23.07
16	A'	670	647	23.95
17	A'	434	419	10.30
18	A'	348	336	0.39
19	A'	268	259	0.41
20	A"	3088	2981	10.28
21	A"	3064	2958	17.08
22	A"	1487	1435	11.23
23	A"	1479	1427	5.80
24	A"	1071	1034	0.57
25	A"	1067	1030	1.07
26	A"	861	831	17.75
27	A"	446	430	4.58
28	A"	231	223	0.50
29	A"	170	164	0.48
30	A"	125	120	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	-1.944	-1.419	0.000
H2	-2.609	-0.583	0.000
H3	-2.157	-2.031	0.866
H4	-2.157	-2.031	-0.866
C5	0.000	0.201	0.000
H6	0.140	-1.811	0.000
C7	-0.528	-1.029	0.000
H8	-0.441	2.048	0.891
H9	-0.441	2.048	-0.891
C10	-0.710	1.477	0.000
Cl11	1.679	0.331	0.000
H12	-1.780	1.351	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0684	1.0817	1.0817	2.5304	2.1200	1.4688	3.8823	3.8823	3.1483	4.0236	2.7750
H2	1.0684		1.7470	1.7470	2.7245	3.0104	2.1283	3.5237	3.5237	2.8021	4.3845	2.1044
H3	1.0817	1.7470		1.7322	3.2222	2.4641	2.0995	4.4251	4.7612	3.8926	4.5873	3.5117
H4	1.0817	1.7470	1.7322		3.2222	2.4641	2.0995	4.7612	4.4251	3.8926	4.5873	3.5117
C5	2.5304	2.7245	3.2222	3.2222		2.0160	1.3379	2.0977	2.0977	1.4610	1.6839	2.1196
H6	2.1200	3.0104	2.4641	2.4641	2.0160		1.0282	4.0022	4.0022	3.3959	2.6376	3.6988
C7	1.4688	2.1283	2.0995	2.0995	1.3379	1.0282		3.2040	3.2040	2.5125	2.5923	2.6890
H8	3.8823	3.5237	4.4251	4.7612	2.0977	4.0022	3.2040		1.7820	1.0916	2.8696	1.7528
H9	3.8823	3.5237	4.7612	4.4251	2.0977	4.0022	3.2040	1.7820		1.0916	2.8696	1.7528
C10	3.1483	2.8021	3.8926	3.8926	1.4610	3.3959	2.5125	1.0916	1.0916		2.6498	1.0774
Cl11	4.0236	4.3845	4.5873	4.5873	1.6839	2.6376	2.5923	2.8696	2.8696	2.6498		3.6062
H12	2.7750	2.1044	3.5117	3.5117	2.1196	3.6988	2.6890	1.7528	1.7528	1.0774	3.6062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	128.671	C1	C7	H6	115.071
H2	C1	H3	108.685	H2	C1	H4	108.685
H2	C1	C7	113.091	H3	C1	H4	106.396
H3	C1	C7	109.877	H4	C1	C7	109.877
C5	C7	H6	116.258	C5	C10	H8	109.681
C5	C10	H9	109.681	C5	C10	H12	112.358
C7	C5	C10	127.661	C7	C5	Cl11	117.701
H8	C10	H9	109.412	H8	C10	H12	107.823
H9	C10	H12	107.823	C10	C5	Cl11	114.638

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

using model chemistry: B3LYP/TZVP

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	-0.368
2	H	0.121
3	H	0.131
4	H	0.131
5	C	-0.034
6	H	0.145
7	C	-0.074
8	H	0.140
9	H	0.140
10	C	-0.330
11	Cl	-0.120
12	H	0.119

	x	y	z	Total
	-2.169	0.270	0.000	2.186
CHELPG
AIM
ESP

	x	y	z
x	11.202	1.435	0.000
y	1.435	9.441	0.000
z	0.000	0.000	6.194

<r²>	185.426
(<r²>)^1/2	13.617

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

using model chemistry: B3LYP/TZVP

States and conformations

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