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	hartrees
Energy at 0K	-615.103604
Energy at 298.15K	-615.110954
HF Energy	-615.103604
Nuclear repulsion energy	201.720256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3043	10.74
2	A	3302	2987	6.81
3	A	3224	2916	52.40
4	A	3219	2912	58.43
5	A	3191	2887	4.22
6	A	3158	2857	28.24
7	A	3153	2853	35.31
8	A	1838	1662	19.61
9	A	1622	1467	5.59
10	A	1613	1459	5.85
11	A	1603	1450	2.95
12	A	1535	1389	1.45
13	A	1480	1339	4.35
14	A	1427	1291	8.72
15	A	1408	1273	10.98
16	A	1358	1228	11.17
17	A	1225	1109	1.05
18	A	1192	1078	4.96
19	A	1096	991	8.45
20	A	1074	971	45.46
21	A	969	877	1.04
22	A	921	833	4.20
23	A	885	801	54.02
24	A	818	740	13.78
25	A	475	429	2.29
26	A	404	365	3.83
27	A	312	282	0.30
28	A	215	194	0.24
29	A	178	161	0.29
30	A	110	100	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.272	-0.829	1.083
C2	0.394	-0.006	0.401
H3	-0.626	1.269	-0.929
Cl4	-2.255	-0.195	-0.025
C5	-0.654	0.456	-0.234
H6	1.761	1.386	-0.450
H7	2.125	0.920	1.188
C8	1.782	0.542	0.230
H9	3.766	-0.093	-0.353
H10	2.815	-1.358	0.400
H11	2.478	-0.878	-1.252
C12	2.769	-0.510	-0.275

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0760	3.0427	2.8311	2.0603	3.0778	2.5505	2.2107	3.8479	2.6850	3.2122	2.8597
C2	1.0760		2.1056	2.6888	1.3095	2.1285	2.1156	1.5021	3.4562	2.7728	2.7993	2.5203
H3	3.0427	2.1056		2.3693	1.0702	2.4368	3.4887	2.7687	4.6336	4.5278	3.7875	3.8878
Cl4	2.8311	2.6888	2.3693		1.7400	4.3361	4.6792	4.1107	6.0299	5.2182	4.9365	5.0393
C5	2.0603	1.3095	1.0702	1.7400		2.5970	3.1563	2.4812	4.4556	3.9656	3.5537	3.5572
H6	3.0778	2.1285	2.4368	4.3361	2.5970		1.7416	1.0836	2.4934	3.0597	2.5066	2.1547
H7	2.5505	2.1156	3.4887	4.6792	3.1563	1.7416		1.0860	2.4687	2.5076	3.0517	2.1454
C8	2.2107	1.5021	2.7687	4.1107	2.4812	1.0836	1.0860		2.1633	2.1697	2.1675	1.5290
H9	3.8479	3.4562	4.6336	6.0299	4.4556	2.4934	2.4687	2.1633		1.7522	1.7555	1.0834
H10	2.6850	2.7728	4.5278	5.2182	3.9656	3.0597	2.5076	2.1697	1.7522		1.7525	1.0843
H11	3.2122	2.7993	3.7875	4.9365	3.5537	2.5066	3.0517	2.1675	1.7555	1.7525		1.0834
C12	2.8597	2.5203	3.8878	5.0393	3.5572	2.1547	2.1454	1.5290	1.0834	1.0843	1.0834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.143	H1	C2	C8	117.113
C2	C5	H3	124.154	C2	C5	Cl4	123.084
C2	C8	H6	109.751	C2	C8	H7	108.585
C2	C8	C12	112.501	H3	C5	Cl4	112.762
C5	C2	C8	123.744	H6	C8	H7	106.789
H6	C8	C12	109.957	H7	C8	C12	109.081
C8	C12	H9	110.651	C8	C12	H10	111.106
C8	C12	H11	110.983	H9	C12	H10	107.863
H9	C12	H11	108.223	H10	C12	H11	107.887

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

using model chemistry: HF/daug-cc-pVTZ

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	0.478
2	C	0.102
3	H	0.754
4	Cl	-0.502
5	C	-1.429
6	H	0.385
7	H	0.215
8	C	0.076
9	H	0.382
10	H	0.430
11	H	0.431
12	C	-1.320

	x	y	z	Total
	2.262	0.542	-0.028	2.326
CHELPG
AIM
ESP

	x	y	z
x	12.838	-0.112	0.599
y	-0.112	7.874	-0.319
z	0.599	-0.319	7.663

<r²>	236.216
(<r²>)^1/2	15.369

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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