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	hartrees
Energy at 0K	-616.924506
Energy at 298.15K	-616.931376
HF Energy	-616.924506
Nuclear repulsion energy	211.121035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3059	6.65
2	A'	3123	3022	19.15
3	A'	3111	3010	10.71
4	A'	3034	2935	13.51
5	A'	3020	2922	31.35
6	A'	1724	1668	12.97
7	A'	1495	1446	7.99
8	A'	1485	1437	4.87
9	A'	1425	1379	5.57
10	A'	1413	1367	0.57
11	A'	1360	1315	0.92
12	A'	1151	1113	34.23
13	A'	1082	1047	28.55
14	A'	1006	974	10.43
15	A'	910	881	21.51
16	A'	670	648	22.13
17	A'	434	420	9.25
18	A'	347	336	0.42
19	A'	268	259	0.40
20	A"	3080	2980	9.08
21	A"	3057	2958	15.37
22	A"	1483	1435	9.31
23	A"	1475	1427	5.63
24	A"	1069	1034	0.42
25	A"	1066	1031	1.35
26	A"	859	831	15.45
27	A"	448	434	3.97
28	A"	231	223	0.53
29	A"	170	165	0.26
30	A"	125	121	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-2.220	-1.026	0.000
H2	-2.708	-0.054	0.000
H3	-2.569	-1.577	0.877
H4	-2.569	-1.577	-0.877
C5	0.000	0.174	0.000
H6	-0.195	-1.881	0.000
C7	-0.725	-0.937	0.000
H8	-0.065	2.120	0.879
H9	-0.065	2.120	-0.879
C10	-0.448	1.597	0.000
Cl11	1.769	0.019	0.000
H12	-1.533	1.670	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0876	1.0929	1.0929	2.5239	2.1986	1.4977	3.9128	3.9128	3.1661	4.1234	2.7820
H2	1.0876		1.7630	1.7630	2.7178	3.1074	2.1707	3.5328	3.5328	2.7994	4.4773	2.0861
H3	1.0929	1.7630		1.7536	3.2308	2.5495	2.1400	4.4649	4.7976	3.9176	4.7047	3.5192
H4	1.0929	1.7630	1.7536		3.2308	2.5495	2.1400	4.7976	4.4649	3.9176	4.7047	3.5192
C5	2.5239	2.7178	3.2308	3.2308		2.0646	1.3269	2.1354	2.1354	1.4919	1.7753	2.1418
H6	2.1986	3.1074	2.5495	2.5495	2.0646		1.0829	4.0979	4.0979	3.4877	2.7323	3.7948
C7	1.4977	2.1707	2.1400	2.1400	1.3269	1.0829		3.2480	3.2480	2.5495	2.6707	2.7292
H8	3.9128	3.5328	4.4649	4.7976	2.1354	4.0979	3.2480		1.7574	1.0913	2.9234	1.7689
H9	3.9128	3.5328	4.7976	4.4649	2.1354	4.0979	3.2480	1.7574		1.0913	2.9234	1.7689
C10	3.1661	2.7994	3.9176	3.9176	1.4919	3.4877	2.5495	1.0913	1.0913		2.7208	1.0879
Cl11	4.1234	4.4773	4.7047	4.7047	1.7753	2.7323	2.6707	2.9234	2.9234	2.7208		3.6914
H12	2.7820	2.0861	3.5192	3.5192	2.1418	3.7948	2.7292	1.7689	1.7689	1.0879	3.6914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.536	C1	C7	H6	115.924
H2	C1	H3	107.901	H2	C1	H4	107.901
H2	C1	C7	113.249	H3	C1	H4	106.695
H3	C1	C7	110.418	H4	C1	C7	110.418
C5	C7	H6	117.540	C5	C10	H8	110.559
C5	C10	H9	110.559	C5	C10	H12	111.280
C7	C5	C10	129.408	C7	C5	Cl11	118.117
H8	C10	H9	107.260	H8	C10	H12	108.530
H9	C10	H12	108.530	C10	C5	Cl11	112.475

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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