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	hartrees
Energy at 0K	-615.032626
Energy at 298.15K	-615.039977
Nuclear repulsion energy	201.567227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3060	11.93
2	A	3318	3005	7.27
3	A	3243	2937	48.34
4	A	3237	2931	53.28
5	A	3206	2903	6.46
6	A	3169	2869	27.49
7	A	3164	2865	38.10
8	A	1857	1681	19.80
9	A	1623	1470	3.64
10	A	1614	1462	4.63
11	A	1603	1451	2.67
12	A	1536	1391	0.89
13	A	1479	1339	5.04
14	A	1426	1291	8.45
15	A	1406	1273	11.66
16	A	1355	1227	11.67
17	A	1223	1107	0.98
18	A	1190	1078	4.38
19	A	1097	993	10.77
20	A	1083	981	31.91
21	A	968	876	1.13
22	A	919	832	3.18
23	A	888	804	54.91
24	A	816	739	12.31
25	A	474	429	2.15
26	A	404	366	3.91
27	A	313	283	0.32
28	A	215	195	0.30
29	A	178	161	0.41
30	A	109	99	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	0.273	-0.822	1.093
C2	0.393	-0.003	0.404
H3	-0.627	1.264	-0.939
Cl4	-2.255	-0.195	-0.024
C5	-0.655	0.455	-0.236
H6	1.762	1.387	-0.457
H7	2.131	0.929	1.186
C8	1.783	0.545	0.229
H9	3.767	-0.097	-0.363
H10	2.818	-1.357	0.408
H11	2.470	-0.890	-1.248
C12	2.769	-0.514	-0.275

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0777	3.0482	2.8334	2.0638	3.0826	2.5549	2.2133	3.8547	2.6902	3.2115	2.8631
C2	1.0777		2.1091	2.6887	1.3106	2.1322	2.1210	1.5043	3.4615	2.7782	2.7982	2.5232
H3	3.0482	2.1091		2.3691	1.0720	2.4405	3.4976	2.7729	4.6361	4.5341	3.7849	3.8902
Cl4	2.8334	2.6887	2.3691		1.7392	4.3384	4.6859	4.1125	6.0318	5.2222	4.9293	5.0394
C5	2.0638	1.3106	1.0720	1.7392		2.6000	3.1635	2.4837	4.4584	3.9706	3.5495	3.5586
H6	3.0826	2.1322	2.4405	4.3384	2.6000		1.7450	1.0859	2.4962	3.0651	2.5120	2.1585
H7	2.5549	2.1210	3.4976	4.6859	3.1635	1.7450		1.0882	2.4758	2.5110	3.0573	2.1498
C8	2.2133	1.5043	2.7729	4.1125	2.4837	1.0859	1.0882		2.1678	2.1735	2.1707	1.5318
H9	3.8547	3.4615	4.6361	6.0318	4.4584	2.4962	2.4758	2.1678		1.7558	1.7592	1.0854
H10	2.6902	2.7782	4.5341	5.2222	3.9706	3.0651	2.5110	2.1735	1.7558		1.7557	1.0864
H11	3.2115	2.7982	3.7849	4.9293	3.5495	2.5120	3.0573	2.1707	1.7592	1.7557		1.0855
C12	2.8631	2.5232	3.8902	5.0394	3.5586	2.1585	2.1498	1.5318	1.0854	1.0864	1.0855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.247	H1	C2	C8	117.044
C2	C5	H3	124.250	C2	C5	Cl4	123.055
C2	C8	H6	109.754	C2	C8	H7	108.730
C2	C8	C12	112.407	H3	C5	Cl4	112.695
C5	C2	C8	123.707	H6	C8	H7	106.764
H6	C8	C12	109.920	H7	C8	C12	109.096
C8	C12	H9	110.687	C8	C12	H10	111.086
C8	C12	H11	110.917	H9	C12	H10	107.890
H9	C12	H11	108.259	H10	C12	H11	107.878

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

using model chemistry: HF/6-31G(2df,p)

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	0.160
2	C	-0.067
3	H	0.180
4	Cl	-0.141
5	C	-0.157
6	H	0.134
7	H	0.139
8	C	-0.255
9	H	0.139
10	H	0.137
11	H	0.143
12	C	-0.412

	x	y	z	Total
	2.224	0.547	-0.046	2.291
CHELPG
AIM
ESP

	x	y	z
x	11.562	0.039	0.712
y	0.039	6.478	-0.608
z	0.712	-0.608	6.292

<r²>	236.136
(<r²>)^1/2	15.367

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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