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	hartrees
Energy at 0K	-616.461243
Energy at 298.15K	-616.468138
HF Energy	-616.461243
Nuclear repulsion energy	211.528827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3049	9.69
2	A'	3185	3026	15.38
3	A'	3174	3016	12.07
4	A'	3079	2926	12.20
5	A'	3067	2915	27.37
6	A'	1775	1687	12.83
7	A'	1522	1446	9.96
8	A'	1509	1434	4.93
9	A'	1446	1374	8.32
10	A'	1438	1366	2.49
11	A'	1368	1300	1.69
12	A'	1175	1117	33.59
13	A'	1105	1050	41.72
14	A'	1029	978	9.89
15	A'	939	893	15.58
16	A'	693	658	21.95
17	A'	447	424	8.30
18	A'	352	335	0.40
19	A'	275	261	0.45
20	A"	3145	2989	8.76
21	A"	3124	2969	15.10
22	A"	1508	1433	11.32
23	A"	1498	1424	4.91
24	A"	1078	1024	0.06
25	A"	1069	1016	0.12
26	A"	861	818	21.18
27	A"	450	427	3.91
28	A"	234	223	0.36
29	A"	174	165	0.30
30	A"	129	123	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	-2.155	-1.147	0.000
H2	-2.695	-0.197	0.000
H3	-2.478	-1.717	0.880
H4	-2.478	-1.717	-0.880
C5	0.000	0.173	0.000
H6	-0.088	-1.899	0.000
C7	-0.670	-0.980	0.000
H8	-0.180	2.114	0.883
H9	-0.180	2.114	-0.883
C10	-0.532	1.568	0.000
Cl11	1.757	0.120	0.000
H12	-1.624	1.577	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0923	1.0972	1.0972	2.5273	2.2003	1.4947	3.9127	3.9127	3.1629	4.1119	2.7747
H2	1.0923		1.7695	1.7695	2.7203	3.1138	2.1712	3.5273	3.5273	2.7918	4.4629	2.0720
H3	1.0972	1.7695		1.7606	3.2382	2.5535	2.1415	4.4664	4.8018	3.9178	4.6988	3.5143
H4	1.0972	1.7695	1.7606		3.2382	2.5535	2.1415	4.8018	4.4664	3.9178	4.6988	3.5143
C5	2.5273	2.7203	3.2382	3.2382		2.0746	1.3338	2.1392	2.1392	1.4923	1.7575	2.1464
H6	2.2003	3.1138	2.5535	2.5535	2.0746		1.0882	4.1100	4.1100	3.4955	2.7351	3.8005
C7	1.4947	2.1712	2.1415	2.1415	1.3338	1.0882		3.2541	3.2541	2.5515	2.6643	2.7290
H8	3.9127	3.5273	4.4664	4.8018	2.1392	4.1100	3.2541		1.7654	1.0958	2.9162	1.7754
H9	3.9127	3.5273	4.8018	4.4664	2.1392	4.1100	3.2541	1.7654		1.0958	2.9162	1.7754
C10	3.1629	2.7918	3.9178	3.9178	1.4923	3.4955	2.5515	1.0958	1.0958		2.7078	1.0923
Cl11	4.1119	4.4629	4.6988	4.6988	1.7575	2.7351	2.6643	2.9162	2.9162	2.7078		3.6811
H12	2.7747	2.0720	3.5143	3.5143	2.1464	3.8005	2.7290	1.7754	1.7754	1.0923	3.6811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.546	C1	C7	H6	115.939
H2	C1	H3	107.842	H2	C1	H4	107.842
H2	C1	C7	113.210	H3	C1	H4	106.709
H3	C1	C7	110.487	H4	C1	C7	110.487
C5	C7	H6	117.515	C5	C10	H8	110.556
C5	C10	H9	110.556	C5	C10	H12	111.345
C7	C5	C10	128.981	C7	C5	Cl11	118.411
H8	C10	H9	107.331	H8	C10	H12	108.464
H9	C10	H12	108.464	C10	C5	Cl11	112.608

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

using model chemistry: PBE1PBE/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	-0.569
2	H	0.184
3	H	0.193
4	H	0.193
5	C	-0.074
6	H	0.185
7	C	-0.120
8	H	0.205
9	H	0.205
10	C	-0.559
11	Cl	-0.033
12	H	0.190

	x	y	z	Total
	-2.127	0.087	0.000	2.128
CHELPG
AIM
ESP

	x	y	z
x	9.939	1.485	0.000
y	1.485	8.591	0.000
z	0.000	0.000	4.928

<r²>	183.219
(<r²>)^1/2	13.536

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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