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	hartrees
Energy at 0K	-616.920431
Energy at 298.15K	-616.927302
HF Energy	-616.920431
Nuclear repulsion energy	211.360822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3046	7.81
2	A'	3129	3012	19.68
3	A'	3117	3000	11.16
4	A'	3037	2923	13.93
5	A'	3023	2910	30.72
6	A'	1724	1660	13.03
7	A'	1496	1440	8.07
8	A'	1486	1430	4.89
9	A'	1426	1372	5.49
10	A'	1415	1362	0.91
11	A'	1360	1309	1.08
12	A'	1154	1111	32.83
13	A'	1083	1042	28.70
14	A'	1007	970	10.62
15	A'	913	878	20.69
16	A'	675	650	20.69
17	A'	438	421	8.79
18	A'	349	336	0.46
19	A'	271	260	0.38
20	A"	3084	2969	9.63
21	A"	3061	2947	16.21
22	A"	1484	1428	9.35
23	A"	1476	1420	5.08
24	A"	1068	1028	0.18
25	A"	1066	1026	1.48
26	A"	862	830	16.46
27	A"	453	436	3.70
28	A"	232	223	0.52
29	A"	171	164	0.32
30	A"	125	121	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	-2.181	-1.102	0.000
H2	-2.700	-0.147	0.000
H3	-2.513	-1.664	0.877
H4	-2.513	-1.664	-0.877
C5	0.000	0.173	0.000
H6	-0.126	-1.888	0.000
C7	-0.689	-0.963	0.000
H8	-0.140	2.115	0.879
H9	-0.140	2.115	-0.879
C10	-0.503	1.579	0.000
Cl11	1.763	0.082	0.000
H12	-1.591	1.613	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0877	1.0930	1.0930	2.5268	2.2005	1.4983	3.9102	3.9102	3.1633	4.1181	2.7791
H2	1.0877		1.7627	1.7627	2.7192	3.1082	2.1703	3.5273	3.5273	2.7938	4.4691	2.0804
H3	1.0930	1.7627		1.7538	3.2343	2.5533	2.1416	4.4624	4.7953	3.9151	4.7014	3.5158
H4	1.0930	1.7627	1.7538		3.2343	2.5533	2.1416	4.7953	4.4624	3.9151	4.7014	3.5158
C5	2.5268	2.7192	3.2343	3.2343		2.0646	1.3289	2.1360	2.1360	1.4934	1.7651	2.1458
H6	2.2005	3.1082	2.5533	2.5533	2.0646		1.0831	4.0980	4.0980	3.4874	2.7289	3.7951
C7	1.4983	2.1703	2.1416	2.1416	1.3289	1.0831		3.2476	3.2476	2.5489	2.6657	2.7293
H8	3.9102	3.5273	4.4624	4.7953	2.1360	4.0980	3.2476		1.7575	1.0914	2.9198	1.7687
H9	3.9102	3.5273	4.7953	4.4624	2.1360	4.0980	3.2476	1.7575		1.0914	2.9198	1.7687
C10	3.1633	2.7938	3.9151	3.9151	1.4934	3.4874	2.5489	1.0914	1.0914		2.7159	1.0880
Cl11	4.1181	4.4691	4.7014	4.7014	1.7651	2.7289	2.6657	2.9198	2.9198	2.7159		3.6865
H12	2.7791	2.0804	3.5158	3.5158	2.1458	3.7951	2.7293	1.7687	1.7687	1.0880	3.6865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.595	C1	C7	H6	116.031
H2	C1	H3	107.863	H2	C1	H4	107.863
H2	C1	C7	113.166	H3	C1	H4	106.695
H3	C1	C7	110.497	H4	C1	C7	110.497
C5	C7	H6	117.375	C5	C10	H8	110.489
C5	C10	H9	110.489	C5	C10	H12	111.489
C7	C5	C10	129.050	C7	C5	Cl11	118.304
H8	C10	H9	107.248	H8	C10	H12	108.498
H9	C10	H12	108.498	C10	C5	Cl11	112.646

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.216
2	H	0.073
3	H	0.093
4	H	0.093
5	C	0.082
6	H	0.106
7	C	-0.136
8	H	0.102
9	H	0.102
10	C	-0.228
11	Cl	-0.147
12	H	0.077

	x	y	z	Total
	-2.042	0.169	0.000	2.049
CHELPG
AIM
ESP

	x	y	z
x	11.458	1.467	0.000
y	1.467	9.963	0.000
z	0.000	0.000	6.591

<r²>	184.113
(<r²>)^1/2	13.569

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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