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	hartrees
Energy at 0K	-616.799531
Energy at 298.15K	-616.806440
Nuclear repulsion energy	211.511295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3055	8.68
2	A'	3184	3029	15.42
3	A'	3173	3020	12.89
4	A'	3077	2928	13.03
5	A'	3065	2916	27.86
6	A'	1771	1685	13.22
7	A'	1510	1436	9.19
8	A'	1497	1424	4.62
9	A'	1435	1365	8.74
10	A'	1428	1358	1.80
11	A'	1360	1294	1.49
12	A'	1169	1112	33.31
13	A'	1098	1045	41.89
14	A'	1023	974	10.09
15	A'	934	889	15.80
16	A'	690	656	22.18
17	A'	445	424	8.74
18	A'	351	334	0.39
19	A'	273	260	0.47
20	A"	3147	2994	9.03
21	A"	3125	2973	15.41
22	A"	1496	1423	10.40
23	A"	1486	1414	4.61
24	A"	1071	1019	0.13
25	A"	1064	1012	0.13
26	A"	862	820	20.33
27	A"	451	429	3.98
28	A"	235	224	0.35
29	A"	174	165	0.32
30	A"	133	126	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	-2.168	-1.123	0.000
H2	-2.696	-0.169	0.000
H3	-2.496	-1.688	0.879
H4	-2.496	-1.688	-0.879
C5	0.000	0.173	0.000
H6	-0.108	-1.896	0.000
C7	-0.680	-0.973	0.000
H8	-0.160	2.114	0.881
H9	-0.160	2.114	-0.881
C10	-0.517	1.573	0.000
Cl11	1.759	0.101	0.000
H12	-1.607	1.593	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0902	1.0950	1.0950	2.5257	2.2003	1.4949	3.9095	3.9095	3.1614	4.1136	2.7734
H2	1.0902		1.7660	1.7660	2.7177	3.1114	2.1699	3.5242	3.5242	2.7901	4.4637	2.0719
H3	1.0950	1.7660		1.7572	3.2352	2.5533	2.1401	4.4622	4.7966	3.9146	4.6993	3.5113
H4	1.0950	1.7660	1.7572		3.2352	2.5533	2.1401	4.7966	4.4622	3.9146	4.6993	3.5113
C5	2.5257	2.7177	3.2352	3.2352		2.0721	1.3330	2.1371	2.1371	1.4920	1.7609	2.1441
H6	2.2003	3.1114	2.5533	2.5533	2.0721		1.0863	4.1058	4.1058	3.4930	2.7342	3.7975
C7	1.4949	2.1699	2.1401	2.1401	1.3330	1.0863		3.2520	3.2520	2.5512	2.6659	2.7281
H8	3.9095	3.5242	4.4622	4.7966	2.1371	4.1058	3.2520		1.7618	1.0935	2.9172	1.7720
H9	3.9095	3.5242	4.7966	4.4622	2.1371	4.1058	3.2520	1.7618		1.0935	2.9172	1.7720
C10	3.1614	2.7901	3.9146	3.9146	1.4920	3.4930	2.5512	1.0935	1.0935		2.7104	1.0902
Cl11	4.1136	4.4637	4.6993	4.6993	1.7609	2.7342	2.6659	2.9172	2.9172	2.7104		3.6819
H12	2.7734	2.0719	3.5113	3.5113	2.1441	3.7975	2.7281	1.7720	1.7720	1.0902	3.6819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.451	C1	C7	H6	116.056
H2	C1	H3	107.827	H2	C1	H4	107.827
H2	C1	C7	113.222	H3	C1	H4	106.717
H3	C1	C7	110.493	H4	C1	C7	110.493
C5	C7	H6	117.492	C5	C10	H8	110.552
C5	C10	H9	110.552	C5	C10	H12	111.320
C7	C5	C10	129.048	C7	C5	Cl11	118.352
H8	C10	H9	107.333	H8	C10	H12	108.480
H9	C10	H12	108.480	C10	C5	Cl11	112.600

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

using model chemistry: mPW1PW91/6-31G**

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	-0.433
2	H	0.138
3	H	0.153
4	H	0.153
5	C	-0.103
6	H	0.143
7	C	-0.076
8	H	0.164
9	H	0.164
10	C	-0.413
11	Cl	-0.036
12	H	0.144

	x	y	z	Total
	-2.154	0.123	0.000	2.158
CHELPG
AIM
ESP

<r²>	183.200
(<r²>)^1/2	13.535

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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