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	hartrees
Energy at 0K	-614.804820
Energy at 298.15K	-614.811649
Nuclear repulsion energy	212.031623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3073	4.28
2	A'	3081	3047	6.59
3	A'	3070	3036	8.69
4	A'	2973	2940	10.03
5	A'	2963	2931	21.81
6	A'	1728	1709	14.53
7	A'	1389	1374	8.75
8	A'	1376	1361	5.47
9	A'	1340	1325	16.67
10	A'	1326	1311	9.61
11	A'	1260	1246	0.82
12	A'	1129	1117	12.62
13	A'	1058	1046	70.23
14	A'	988	977	11.72
15	A'	898	888	7.37
16	A'	682	675	18.01
17	A'	439	434	8.10
18	A'	339	335	0.67
19	A'	267	264	0.38
20	A"	3048	3015	2.36
21	A"	3029	2996	6.05
22	A"	1373	1358	11.40
23	A"	1360	1345	8.66
24	A"	996	985	0.04
25	A"	992	981	0.00
26	A"	811	802	19.29
27	A"	436	431	4.31
28	A"	230	227	0.55
29	A"	186	183	0.37
30	A"	151	149	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	-2.109	-1.187	0.000
H2	-2.659	-0.225	0.000
H3	-2.443	-1.767	0.888
H4	-2.443	-1.767	-0.888
C5	0.000	0.170	0.000
H6	-0.015	-1.916	0.000
C7	-0.640	-1.007	0.000
H8	-0.247	2.101	0.891
H9	-0.247	2.101	-0.891
C10	-0.581	1.529	0.000
Cl11	1.749	0.174	0.000
H12	-1.689	1.491	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.1084	1.1120	1.1120	2.5086	2.2175	1.4806	3.8830	3.8830	3.1164	4.0910	2.7113
H2	1.1084		1.7927	1.7927	2.6885	3.1389	2.1654	3.4678	3.4678	2.7191	4.4259	1.9715
H3	1.1120	1.7927		1.7770	3.2420	2.5896	2.1491	4.4481	4.7908	3.8880	4.7037	3.4602
H4	1.1120	1.7927	1.7770		3.2420	2.5896	2.1491	4.7908	4.4481	3.8880	4.7037	3.4602
C5	2.5086	2.6885	3.2420	3.2420		2.0869	1.3398	2.1408	2.1408	1.4774	1.7486	2.1438
H6	2.2175	3.1389	2.5896	2.5896	2.0869		1.1036	4.1218	4.1218	3.4913	2.7349	3.7963
C7	1.4806	2.1654	2.1491	2.1491	1.3398	1.1036		3.2569	3.2569	2.5360	2.6642	2.7090
H8	3.8830	3.4678	4.4481	4.7908	2.1408	4.1218	3.2569		1.7822	1.1107	2.9139	1.8015
H9	3.8830	3.4678	4.7908	4.4481	2.1408	4.1218	3.2569	1.7822		1.1107	2.9139	1.8015
C10	3.1164	2.7191	3.8880	3.8880	1.4774	3.4913	2.5360	1.1107	1.1107		2.6952	1.1081
Cl11	4.0910	4.4259	4.7037	4.7037	1.7486	2.7349	2.6642	2.9139	2.9139	2.6952		3.6811
H12	2.7113	1.9715	3.4602	3.4602	2.1438	3.7963	2.7090	1.8015	1.8015	1.1081	3.6811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.540	C1	C7	H6	117.468
H2	C1	H3	107.676	H2	C1	H4	107.676
H2	C1	C7	112.734	H3	C1	H4	106.071
H3	C1	C7	111.184	H4	C1	C7	111.184
C5	C7	H6	116.992	C5	C10	H8	110.820
C5	C10	H9	110.820	C5	C10	H12	111.222
C7	C5	C10	128.303	C7	C5	Cl11	118.639
H8	C10	H9	106.697	H8	C10	H12	108.567
H9	C10	H12	108.567	C10	C5	Cl11	113.058

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

using model chemistry: LSDA/cc-pVDZ

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	-0.127
2	H	0.061
3	H	0.089
4	H	0.089
5	C	-0.235
6	H	0.032
7	C	-0.022
8	H	0.095
9	H	0.095
10	C	-0.073
11	Cl	-0.072
12	H	0.068

	x	y	z	Total
	-1.894	0.121	0.000	1.898
CHELPG
AIM
ESP

	x	y	z
x	10.680	1.549	0.000
y	1.549	9.522	0.000
z	0.000	0.000	5.266

<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/cc-pVDZ

States and conformations

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