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	hartrees
Energy at 0K	-608.250839
Energy at 298.15K	-608.257667
Nuclear repulsion energy	209.712128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3081	0.01
2	A'	3765	3074	0.64
3	A'	3712	3031	22.65
4	A'	3574	2918	0.04
5	A'	3568	2913	0.45
6	A'	2092	1708	5.90
7	A'	1823	1488	3.22
8	A'	1811	1479	2.63
9	A'	1731	1413	1.15
10	A'	1716	1401	8.06
11	A'	1576	1287	6.37
12	A'	1369	1118	51.16
13	A'	1279	1044	18.31
14	A'	1180	964	6.56
15	A'	1093	893	7.19
16	A'	796	650	18.76
17	A'	500	408	6.11
18	A'	366	299	1.11
19	A'	288	235	1.31
20	A"	3739	3053	0.16
21	A"	3729	3045	0.01
22	A"	1814	1481	3.69
23	A"	1799	1468	2.26
24	A"	1274	1040	0.02
25	A"	1266	1034	0.31
26	A"	1023	835	14.14
27	A"	501	409	0.21
28	A"	262	214	0.17
29	A"	131	107	0.03
30	A"	99	81	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-2.278	-0.942	0.000
H2	-2.715	0.049	0.000
H3	-2.635	-1.476	0.878
H4	-2.635	-1.476	-0.878
C5	0.000	0.168	0.000
H6	-0.278	-1.879	0.000
C7	-0.758	-0.906	0.000
H8	0.005	2.134	0.880
H9	0.005	2.134	-0.880
C10	-0.397	1.637	0.000
Cl11	1.784	-0.057	0.000
H12	-1.475	1.745	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0836	1.0880	1.0880	2.5342	2.2081	1.5204	3.9305	3.9305	3.1926	4.1573	2.8050
H2	1.0836		1.7621	1.7621	2.7172	3.1070	2.1774	3.5376	3.5376	2.8095	4.4997	2.1005
H3	1.0880	1.7621		1.7569	3.2274	2.5470	2.1491	4.4719	4.8054	3.9334	4.7234	3.5346
H4	1.0880	1.7621	1.7569		3.2274	2.5470	2.1491	4.8054	4.4719	3.9334	4.7234	3.5346
C5	2.5342	2.7172	3.2274	3.2274		2.0654	1.3146	2.1541	2.1541	1.5216	1.7979	2.1600
H6	2.2081	3.1070	2.5470	2.5470	2.0654		1.0845	4.1177	4.1177	3.5176	2.7517	3.8167
C7	1.5204	2.1774	2.1491	2.1491	1.3146	1.0845		3.2555	3.2555	2.5686	2.6801	2.7468
H8	3.9305	3.5376	4.4719	4.8054	2.1541	4.1177	3.2555		1.7605	1.0876	2.9562	1.7654
H9	3.9305	3.5376	4.8054	4.4719	2.1541	4.1177	3.2555	1.7605		1.0876	2.9562	1.7654
C10	3.1926	2.8095	3.9334	3.9334	1.5216	3.5176	2.5686	1.0876	1.0876		2.7609	1.0843
Cl11	4.1573	4.4997	4.7234	4.7234	1.7979	2.7517	2.6801	2.9562	2.9562	2.7609		3.7243
H12	2.8050	2.1005	3.5346	3.5346	2.1600	3.8167	2.7468	1.7654	1.7654	1.0843	3.7243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.584	C1	C7	H6	114.895
H2	C1	H3	108.468	H2	C1	H4	108.468
H2	C1	C7	112.395	H3	C1	H4	107.685
H3	C1	C7	109.848	H4	C1	C7	109.848
C5	C7	H6	118.522	C5	C10	H8	110.181
C5	C10	H9	110.181	C5	C10	H12	110.851
C7	C5	C10	129.674	C7	C5	Cl11	118.043
H8	C10	H9	108.068	H8	C10	H12	108.747
H9	C10	H12	108.747	C10	C5	Cl11	112.283

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

using model chemistry: HF/STO-3G

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	-0.183
2	H	0.070
3	H	0.075
4	H	0.075
5	C	0.054
6	H	0.081
7	C	-0.049
8	H	0.083
9	H	0.083
10	C	-0.181
11	Cl	-0.183
12	H	0.077

	x	y	z	Total
	-2.684	0.265	0.000	2.697
CHELPG
AIM
ESP

	x	y	z
x	5.842	1.017	0.000
y	1.017	4.493	0.000
z	0.000	0.000	1.968

<r²>	185.423
(<r²>)^1/2	13.617

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

using model chemistry: HF/STO-3G

States and conformations

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