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	hartrees
Energy at 0K	-40.603078
Energy at 298.15K	-40.610098
Nuclear repulsion energy	89.971619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3053	16.82
2	A'	3341	3012	48.55
3	A'	3322	2994	39.82
4	A'	3231	2912	32.45
5	A'	3215	2898	65.76
6	A'	1890	1703	14.87
7	A'	1635	1474	13.01
8	A'	1625	1465	10.27
9	A'	1576	1421	4.24
10	A'	1564	1410	1.15
11	A'	1487	1340	3.76
12	A'	1254	1130	53.37
13	A'	1183	1066	32.55
14	A'	1096	988	7.38
15	A'	972	877	23.28
16	A'	688	620	44.17
17	A'	446	402	14.65
18	A'	355	320	0.40
19	A'	277	250	0.67
20	A"	3306	2980	44.61
21	A"	3279	2955	54.68
22	A"	1625	1465	16.52
23	A"	1612	1453	6.08
24	A"	1193	1075	2.83
25	A"	1183	1066	0.21
26	A"	977	880	26.26
27	A"	466	420	11.60
28	A"	244	220	0.46
29	A"	162	146	0.41
30	A"	120	108	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	-2.163	0.000
H2	-0.988	-2.163	0.000
H3	0.436	-2.712	0.879
H4	0.436	-2.712	-0.879
C5	0.000	0.388	0.000
H6	1.773	-0.709	0.000
C7	0.697	-0.764	0.000
H8	-1.779	1.222	0.880
H9	-1.779	1.222	-0.880
C10	-1.495	0.648	0.000
Cl11	0.965	1.957	0.000
H12	-2.050	-0.286	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0856	1.0908	1.0908	2.5528	2.2184	1.5218	3.9691	3.9691	3.2304	4.2098	2.8520
H2	1.0856		1.7618	1.7618	2.7356	3.1206	2.1898	3.5858	3.5858	2.8559	4.5589	2.1564
H3	1.0908	1.7618		1.7583	3.2524	2.5640	2.1537	4.5154	4.8461	3.9742	4.7806	3.5836
H4	1.0908	1.7618	1.7583		3.2524	2.5640	2.1537	4.8461	4.5154	3.9742	4.7806	3.5836
C5	2.5528	2.7356	3.2524	3.2524		2.0854	1.3462	2.1528	2.1528	1.5172	1.8415	2.1578
H6	2.2184	3.1206	2.5640	2.5640	2.0854		1.0782	4.1380	4.1380	3.5387	2.7859	3.8465
C7	1.5218	2.1898	2.1537	2.1537	1.3462	1.0782		3.2934	3.2934	2.6068	2.7337	2.7877
H8	3.9691	3.5858	4.5154	4.8461	2.1528	4.1380	3.2934		1.7605	1.0887	2.9734	1.7670
H9	3.9691	3.5858	4.8461	4.5154	2.1528	4.1380	3.2934	1.7605		1.0887	2.9734	1.7670
C10	3.2304	2.8559	3.9742	3.9742	1.5172	3.5387	2.6068	1.0887	1.0887		2.7861	1.0862
Cl11	4.2098	4.5589	4.7806	4.7806	1.8415	2.7859	2.7337	2.9734	2.9734	2.7861		3.7572
H12	2.8520	2.1564	3.5836	3.5836	2.1578	3.8465	2.7877	1.7670	1.7670	1.0862	3.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.657	C1	C7	H6	116.087
H2	C1	H3	108.095	H2	C1	H4	108.095
H2	C1	C7	113.179	H3	C1	H4	107.401
H3	C1	C7	109.941	H4	C1	C7	109.941
C5	C7	H6	118.256	C5	C10	H8	110.322
C5	C10	H9	110.322	C5	C10	H12	110.871
C7	C5	C10	131.016	C7	C5	Cl11	117.247
H8	C10	H9	107.900	H8	C10	H12	108.674
H9	C10	H12	108.674	C10	C5	Cl11	111.738

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

using model chemistry: HF/CEP-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	-0.363
2	H	0.127
3	H	0.119
4	H	0.119
5	C	-0.388
6	H	0.255
7	C	-0.040
8	H	0.131
9	H	0.131
10	C	-0.117
11	Cl	-0.091
12	H	0.118

	x	y	z	Total
	-1.608	-2.734	0.000	3.172
CHELPG
AIM
ESP

	x	y	z
x	7.159	-0.029	0.000
y	-0.029	10.924	0.000
z	0.000	0.000	4.150

<r²>	132.896
(<r²>)^1/2	11.528

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

using model chemistry: HF/CEP-31G

States and conformations

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