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	hartrees
Energy at 0K	-616.855174
Energy at 298.15K	-616.862019
HF Energy	-616.855174
Nuclear repulsion energy	210.974397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3062	9.38
2	A'	3131	3021	22.53
3	A'	3122	3013	16.03
4	A'	3036	2930	15.50
5	A'	3024	2918	33.14
6	A'	1729	1668	11.27
7	A'	1505	1452	5.88
8	A'	1494	1442	2.64
9	A'	1424	1375	3.47
10	A'	1411	1361	1.55
11	A'	1349	1302	1.94
12	A'	1149	1109	35.30
13	A'	1081	1043	29.43
14	A'	1002	966	9.88
15	A'	915	883	21.01
16	A'	670	646	22.93
17	A'	434	419	8.75
18	A'	336	324	0.42
19	A'	261	252	0.63
20	A"	3096	2988	11.48
21	A"	3073	2965	19.43
22	A"	1492	1440	6.48
23	A"	1482	1430	3.66
24	A"	1069	1031	0.63
25	A"	1056	1019	0.34
26	A"	858	828	14.51
27	A"	442	427	2.41
28	A"	231	223	0.27
29	A"	173	167	0.19
30	A"	137	132	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-2.208	-1.061	0.000
H2	-2.708	-0.089	0.000
H3	-2.551	-1.618	0.881
H4	-2.551	-1.618	-0.881
C5	0.000	0.175	0.000
H6	-0.167	-1.894	0.000
C7	-0.711	-0.953	0.000
H8	-0.088	2.126	0.882
H9	-0.088	2.126	-0.882
C10	-0.465	1.597	0.000
Cl11	1.765	0.045	0.000
H12	-1.556	1.653	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0922	1.0970	1.0970	2.5301	2.2045	1.5010	3.9274	3.9274	3.1784	4.1236	2.7908
H2	1.0922		1.7709	1.7709	2.7204	3.1163	2.1757	3.5423	3.5423	2.8063	4.4745	2.0887
H3	1.0970	1.7709		1.7611	3.2398	2.5562	2.1455	4.4810	4.8153	3.9324	4.7079	3.5304
H4	1.0970	1.7709	1.7611		3.2398	2.5562	2.1455	4.8153	4.4810	3.9324	4.7079	3.5304
C5	2.5301	2.7204	3.2398	3.2398		2.0759	1.3334	2.1424	2.1424	1.4960	1.7698	2.1457
H6	2.2045	3.1163	2.5562	2.5562	2.0759		1.0867	4.1160	4.1160	3.5038	2.7368	3.8091
C7	1.5010	2.1757	2.1455	2.1455	1.3334	1.0867		3.2625	3.2625	2.5620	2.6691	2.7396
H8	3.9274	3.5423	4.4810	4.8153	2.1424	4.1160	3.2625		1.7646	1.0953	2.9225	1.7768
H9	3.9274	3.5423	4.8153	4.4810	2.1424	4.1160	3.2625	1.7646		1.0953	2.9225	1.7768
C10	3.1784	2.8063	3.9324	3.9324	1.4960	3.5038	2.5620	1.0953	1.0953		2.7169	1.0925
Cl11	4.1236	4.4745	4.7079	4.7079	1.7698	2.7368	2.6691	2.9225	2.9225	2.7169		3.6897
H12	2.7908	2.0887	3.5304	3.5304	2.1457	3.8091	2.7396	1.7768	1.7768	1.0925	3.6897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.313	C1	C7	H6	115.916
H2	C1	H3	107.977	H2	C1	H4	107.977
H2	C1	C7	113.123	H3	C1	H4	106.767
H3	C1	C7	110.376	H4	C1	C7	110.376
C5	C7	H6	117.771	C5	C10	H8	110.590
C5	C10	H9	110.590	C5	C10	H12	111.022
C7	C5	C10	129.701	C7	C5	Cl11	117.973
H8	C10	H9	107.320	H8	C10	H12	108.604
H9	C10	H12	108.604	C10	C5	Cl11	112.326

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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