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	hartrees
Energy at 0K	-609.914071
Energy at 298.15K	-609.920819
Nuclear repulsion energy	196.913207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3487	3112	1.32
2	A	3484	3109	1.18
3	A	3460	3088	2.68
4	A	3446	3075	17.64
5	A	3438	3068	7.49
6	A	3330	2971	1.58
7	A	3315	2958	1.48
8	A	1820	1624	19.42
9	A	1690	1508	2.95
10	A	1683	1502	4.09
11	A	1654	1476	2.70
12	A	1572	1403	0.73
13	A	1477	1318	5.36
14	A	1394	1244	8.13
15	A	1380	1231	1.33
16	A	1327	1184	20.08
17	A	1212	1081	1.02
18	A	1177	1050	1.56
19	A	1112	993	2.88
20	A	1038	926	25.22
21	A	978	872	3.69
22	A	905	808	31.89
23	A	844	753	8.06
24	A	801	714	3.44
25	A	448	400	2.10
26	A	385	344	2.28
27	A	278	248	0.45
28	A	193	173	0.23
29	A	162	144	0.56
30	A	90	81	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.291	-0.836	1.129
C2	0.410	-0.003	0.421
H3	-0.621	1.298	-0.969
Cl4	-2.312	-0.199	-0.025
C5	-0.651	0.472	-0.244
H6	1.804	1.409	-0.461
H7	2.192	0.931	1.214
C8	1.829	0.555	0.238
H9	3.830	-0.103	-0.385
H10	2.866	-1.382	0.409
H11	2.501	-0.903	-1.273
C12	2.820	-0.531	-0.288

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.1003	3.1286	2.9180	2.1173	3.1399	2.5976	2.2576	3.9181	2.7292	3.2645	2.9147
C2	1.1003		2.1645	2.7652	1.3386	2.1713	2.1632	1.5361	3.5150	2.8172	2.8375	2.5668
H3	3.1286	2.1645		2.4480	1.0998	2.4804	3.5795	2.8305	4.7027	4.6087	3.8321	3.9557
Cl4	2.9180	2.7652	2.4480		1.8048	4.4409	4.8067	4.2178	6.1534	5.3297	5.0221	5.1496
C5	2.1173	1.3386	1.0998	1.8048		2.6371	3.2280	2.5280	4.5199	4.0291	3.5897	3.6131
H6	3.1399	2.1713	2.4804	4.4409	2.6371		1.7841	1.1034	2.5288	3.1098	2.5473	2.1959
H7	2.5976	2.1632	3.5795	4.8067	3.2280	1.7841		1.1067	2.5111	2.5401	3.1051	2.1872
C8	2.2576	1.5361	2.8305	4.2178	2.5280	1.1034	1.1067		2.1965	2.2040	2.2049	1.5611
H9	3.9181	3.5150	4.7027	6.1534	4.5199	2.5288	2.5111	2.1965		1.7866	1.7872	1.1009
H10	2.7292	2.8172	4.6087	5.3297	4.0291	3.1098	2.5401	2.2040	1.7866		1.7860	1.1007
H11	3.2645	2.8375	3.8321	5.0221	3.5897	2.5473	3.1051	2.2049	1.7872	1.7860		1.1005
C12	2.9147	2.5668	3.9557	5.1496	3.6131	2.1959	2.1872	1.5611	1.1009	1.1007	1.1005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	120.165	H1	C2	C8	116.843
C2	C5	H3	124.882	C2	C5	Cl4	122.517
C2	C8	H6	109.604	C2	C8	H7	108.785
C2	C8	C12	111.937	H3	C5	Cl4	112.601
C5	C2	C8	122.990	H6	C8	H7	107.655
H6	C8	C12	109.807	H7	C8	C12	108.947
C8	C12	H9	109.999	C8	C12	H10	110.597
C8	C12	H11	110.677	H9	C12	H10	108.488
H9	C12	H11	108.552	H10	C12	H11	108.464

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)

using model chemistry: B3LYP/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	H	0.093
2	C	-0.066
3	H	0.105
4	Cl	-0.130
5	C	-0.056
6	H	0.080
7	H	0.084
8	C	-0.130
9	H	0.079
10	H	0.077
11	H	0.079
12	C	-0.215

	x	y	z	Total
	2.391	0.593	-0.082	2.465
CHELPG
AIM
ESP

	x	y	z
x	7.057	0.237	0.564
y	0.237	2.941	-0.665
z	0.564	-0.665	2.782

<r²>	244.211
(<r²>)^1/2	15.627

All results from a given calculation for CHClCHCH2CH3 ((E)-1-Chloro-1-butene)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)