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	hartrees
Energy at 0K	-616.491492
Energy at 298.15K	-616.498402
Nuclear repulsion energy	211.464184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3050	9.70
2	A'	3180	3025	16.56
3	A'	3170	3014	13.05
4	A'	3076	2925	13.04
5	A'	3063	2913	28.49
6	A'	1772	1685	12.87
7	A'	1522	1448	9.76
8	A'	1510	1436	4.71
9	A'	1447	1376	8.09
10	A'	1438	1368	2.25
11	A'	1368	1301	1.72
12	A'	1174	1117	34.16
13	A'	1104	1050	40.67
14	A'	1028	978	9.91
15	A'	938	892	16.16
16	A'	691	657	22.43
17	A'	446	424	8.57
18	A'	352	335	0.39
19	A'	275	261	0.47
20	A"	3142	2988	9.44
21	A"	3119	2966	16.05
22	A"	1508	1434	10.92
23	A"	1499	1425	4.92
24	A"	1078	1025	0.06
25	A"	1069	1017	0.13
26	A"	861	819	20.87
27	A"	450	428	3.80
28	A"	235	224	0.33
29	A"	178	169	0.30
30	A"	134	128	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.930	-1.436	0.000
H2	-2.603	-0.604	0.000
H3	-2.138	-2.050	0.867
H4	-2.138	-2.050	-0.867
C5	0.000	0.201	0.000
H6	0.158	-1.812	0.000
C7	-0.518	-1.034	0.000
H8	-0.455	2.046	0.892
H9	-0.455	2.046	-0.892
C10	-0.720	1.473	0.000
Cl11	1.672	0.345	0.000
H12	-1.790	1.338	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0701	1.0830	1.0830	2.5311	2.1218	1.4683	3.8850	3.8850	3.1504	4.0187	2.7771
H2	1.0701		1.7494	1.7494	2.7250	3.0140	2.1292	3.5258	3.5258	2.8035	4.3797	2.1049
H3	1.0830	1.7494		1.7346	3.2238	2.4657	2.0998	4.4284	4.7649	3.8954	4.5834	3.5144
H4	1.0830	1.7494	1.7346		3.2238	2.4657	2.0998	4.7649	4.4284	3.8954	4.5834	3.5144
C5	2.5311	2.7250	3.2238	3.2238		2.0198	1.3397	2.0987	2.0987	1.4611	1.6786	2.1205
H6	2.1218	3.0140	2.4657	2.4657	2.0198		1.0306	4.0069	4.0069	3.4003	2.6356	3.7037
C7	1.4683	2.1292	2.0998	2.0998	1.3397	1.0306		3.2071	3.2071	2.5150	2.5883	2.6915
H8	3.8850	3.5258	4.4284	4.7649	2.0987	4.0069	3.2071		1.7839	1.0928	2.8661	1.7550
H9	3.8850	3.5258	4.7649	4.4284	2.0987	4.0069	3.2071	1.7839		1.0928	2.8661	1.7550
C10	3.1504	2.8035	3.8954	3.8954	1.4611	3.4003	2.5150	1.0928	1.0928		2.6450	1.0788
Cl11	4.0187	4.3797	4.5834	4.5834	1.6786	2.6356	2.5883	2.8661	2.8661	2.6450		3.6023
H12	2.7771	2.1049	3.5144	3.5144	2.1205	3.7037	2.6915	1.7550	1.7550	1.0788	3.6023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	128.622	C1	C7	H6	115.100
H2	C1	H3	108.689	H2	C1	H4	108.689
H2	C1	C7	113.095	H3	C1	H4	106.422
H3	C1	C7	109.858	H4	C1	C7	109.858
C5	C7	H6	116.278	C5	C10	H8	109.680
C5	C10	H9	109.680	C5	C10	H12	112.330
C7	C5	C10	127.733	C7	C5	Cl11	117.647
H8	C10	H9	109.419	H8	C10	H12	107.834
H9	C10	H12	107.834	C10	C5	Cl11	114.621

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.562
2	H	0.181
3	H	0.191
4	H	0.191
5	C	-0.068
6	H	0.182
7	C	-0.117
8	H	0.202
9	H	0.202
10	C	-0.553
11	Cl	-0.036
12	H	0.187

	x	y	z	Total
	-2.127	0.099	0.000	2.129
CHELPG
AIM
ESP

	x	y	z
x	9.980	1.478	0.000
y	1.478	8.589	0.000
z	0.000	0.000	4.931

<r²>	183.315
(<r²>)^1/2	13.539

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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