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	hartrees
Energy at 0K	-611.868652
Energy at 298.15K	-611.875560
Nuclear repulsion energy	211.897259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3053	4.79
2	A'	3081	3025	7.36
3	A'	3071	3016	9.23
4	A'	2985	2931	5.54
5	A'	2974	2921	13.98
6	A'	1726	1695	14.61
7	A'	1495	1468	19.01
8	A'	1478	1452	9.70
9	A'	1409	1383	22.75
10	A'	1391	1366	11.25
11	A'	1344	1320	3.96
12	A'	1150	1130	35.03
13	A'	1086	1067	46.38
14	A'	1014	996	16.69
15	A'	924	907	11.68
16	A'	681	668	19.96
17	A'	446	438	10.17
18	A'	352	346	0.48
19	A'	281	276	0.42
20	A"	3049	2994	2.98
21	A"	3031	2976	6.76
22	A"	1483	1457	16.82
23	A"	1472	1445	10.63
24	A"	1063	1044	0.49
25	A"	1052	1033	1.33
26	A"	839	823	34.10
27	A"	439	431	6.66
28	A"	231	227	0.73
29	A"	192	188	0.41
30	A"	136	133	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	-2.134	-1.151	0.000
H2	-2.654	-0.178	0.000
H3	-2.470	-1.717	0.890
H4	-2.470	-1.717	-0.890
C5	0.000	0.164	0.000
H6	-0.062	-1.921	0.000
C7	-0.654	-0.997	0.000
H8	-0.220	2.095	0.891
H9	-0.220	2.095	-0.891
C10	-0.561	1.537	0.000
Cl11	1.756	0.148	0.000
H12	-1.664	1.512	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.1031	1.1069	1.1069	2.5066	2.2109	1.4880	3.8722	3.8722	3.1139	4.1013	2.7036
H2	1.1031		1.7875	1.7875	2.6760	3.1240	2.1615	3.4475	3.4475	2.7055	4.4222	1.9583
H3	1.1069	1.7875		1.7795	3.2296	2.5751	2.1462	4.4266	4.7715	3.8759	4.7041	3.4448
H4	1.1069	1.7875	1.7795		3.2296	2.5751	2.1462	4.7715	4.4266	3.8759	4.7041	3.4448
C5	2.5066	2.6760	3.2296	3.2296		2.0863	1.3330	2.1382	2.1382	1.4830	1.7563	2.1412
H6	2.2109	3.1240	2.5751	2.5751	2.0863		1.0973	4.1172	4.1172	3.4939	2.7546	3.7884
C7	1.4880	2.1615	2.1462	2.1462	1.3330	1.0973		3.2477	3.2477	2.5360	2.6686	2.7048
H8	3.8722	3.4475	4.4266	4.7715	2.1382	4.1172	3.2477		1.7828	1.1058	2.9138	1.7944
H9	3.8722	3.4475	4.7715	4.4266	2.1382	4.1172	3.2477	1.7828		1.1058	2.9138	1.7944
C10	3.1139	2.7055	3.8759	3.8759	1.4830	3.4939	2.5360	1.1058	1.1058		2.7016	1.1030
Cl11	4.1013	4.4222	4.7041	4.7041	1.7563	2.7546	2.6686	2.9138	2.9138	2.7016		3.6819
H12	2.7036	1.9583	3.4448	3.4448	2.1412	3.7884	2.7048	1.7944	1.7944	1.1030	3.6819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.289	C1	C7	H6	116.750
H2	C1	H3	107.965	H2	C1	H4	107.965
H2	C1	C7	112.214	H3	C1	H4	106.994
H3	C1	C7	110.750	H4	C1	C7	110.750
C5	C7	H6	117.960	C5	C10	H8	110.526
C5	C10	H9	110.526	C5	C10	H12	110.934
C7	C5	C10	128.385	C7	C5	Cl11	118.859
H8	C10	H9	107.436	H8	C10	H12	108.660
H9	C10	H12	108.660	C10	C5	Cl11	112.756

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

using model chemistry: LSDA/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	-0.689
2	H	0.222
3	H	0.238
4	H	0.238
5	C	-0.140
6	H	0.225
7	C	-0.159
8	H	0.250
9	H	0.250
10	C	-0.677
11	Cl	0.011
12	H	0.230

	x	y	z	Total
	-2.103	0.080	0.000	2.104
CHELPG
AIM
ESP

	x	y	z
x	9.766	1.517	0.000
y	1.517	8.394	0.000
z	0.000	0.000	4.555

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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