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	hartrees
Energy at 0K	-615.060664
Energy at 298.15K	-615.068014
Nuclear repulsion energy	201.339499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3390	3066	14.14
2	A	3326	3008	11.86
3	A	3249	2938	67.22
4	A	3242	2932	71.78
5	A	3215	2908	5.11
6	A	3183	2879	28.96
7	A	3178	2874	51.18
8	A	1853	1676	23.31
9	A	1638	1481	6.06
10	A	1630	1474	6.73
11	A	1618	1463	3.26
12	A	1549	1401	1.71
13	A	1488	1346	3.28
14	A	1438	1301	12.74
15	A	1417	1282	9.74
16	A	1367	1236	9.89
17	A	1232	1114	1.79
18	A	1196	1082	4.74
19	A	1101	996	8.29
20	A	1076	973	52.97
21	A	973	880	0.73
22	A	912	825	7.19
23	A	886	801	58.48
24	A	818	740	16.04
25	A	475	430	2.32
26	A	404	365	4.33
27	A	313	283	0.33
28	A	215	194	0.25
29	A	178	161	0.34
30	A	108	97	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	0.274	-0.821	1.094
C2	0.396	-0.002	0.404
H3	-0.629	1.263	-0.940
Cl4	-2.259	-0.195	-0.024
C5	-0.654	0.455	-0.236
H6	1.768	1.387	-0.457
H7	2.132	0.931	1.184
C8	1.786	0.546	0.228
H9	3.769	-0.101	-0.365
H10	2.823	-1.357	0.408
H11	2.473	-0.893	-1.246
C12	2.770	-0.514	-0.274

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0778	3.0491	2.8388	2.0639	3.0840	2.5553	2.2146	3.8549	2.6937	3.2118	2.8628
C2	1.0778		2.1114	2.6962	1.3118	2.1336	2.1198	1.5048	3.4609	2.7799	2.7982	2.5216
H3	3.0491	2.1114		2.3711	1.0716	2.4482	3.4996	2.7775	4.6407	4.5390	3.7904	3.8934
Cl4	2.8388	2.6962	2.3711		1.7451	4.3481	4.6916	4.1205	6.0383	5.2312	4.9368	5.0454
C5	2.0639	1.3118	1.0716	1.7451		2.6038	3.1631	2.4856	4.4594	3.9735	3.5515	3.5586
H6	3.0840	2.1336	2.4482	4.3481	2.6038		1.7415	1.0851	2.4958	3.0650	2.5140	2.1574
H7	2.5553	2.1198	3.4996	4.6916	3.1631	1.7415		1.0872	2.4785	2.5132	3.0573	2.1498
C8	2.2146	1.5048	2.7775	4.1205	2.4856	1.0851	1.0872		2.1679	2.1744	2.1710	1.5307
H9	3.8549	3.4609	4.6407	6.0383	4.4594	2.4958	2.4785	2.1679		1.7519	1.7557	1.0847
H10	2.6937	2.7799	4.5390	5.2312	3.9735	3.0650	2.5132	2.1744	1.7519		1.7528	1.0855
H11	3.2118	2.7982	3.7904	4.9368	3.5515	2.5140	3.0573	2.1710	1.7557	1.7528		1.0844
C12	2.8628	2.5216	3.8934	5.0454	3.5586	2.1574	2.1498	1.5307	1.0847	1.0855	1.0844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.141	H1	C2	C8	117.120
C2	C5	H3	124.406	C2	C5	Cl4	123.142
C2	C8	H6	109.882	C2	C8	H7	108.667
C2	C8	C12	112.342	H3	C5	Cl4	112.452
C5	C2	C8	123.737	H6	C8	H7	106.580
H6	C8	C12	109.958	H7	C8	C12	109.236
C8	C12	H9	110.819	C8	C12	H10	111.295
C8	C12	H11	111.080	H9	C12	H10	107.658
H9	C12	H11	108.076	H10	C12	H11	107.761

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	H	0.240	0.150	0.175
2	C	-0.158	-0.172	-0.173
3	H	0.269	0.184	0.232
4	Cl	-0.101	-0.146	-0.120
5	C	-0.282	-0.143	-0.247
6	H	0.217	-0.033	-0.008
7	H	0.223	-0.037	-0.007
8	C	-0.439	0.229	0.188
9	H	0.215	0.010	0.041
10	H	0.207	0.011	0.043
11	H	0.217	0.004	0.053
12	C	-0.609	-0.056	-0.177

	x	y	z	Total
	2.356	0.572	-0.029	2.424
CHELPG
AIM
ESP	2.346	0.605	-0.053	2.424

	x	y	z
x	11.576	0.120	0.740
y	0.120	6.201	-0.699
z	0.740	-0.699	5.963

<r²>	237.204
(<r²>)^1/2	15.401

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

using model chemistry: HF/6-311G*

States and conformations

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