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	hartrees
Energy at 0K	-608.245974
Energy at 298.15K	-608.253106
Nuclear repulsion energy	199.566188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3068	1.02
2	A	3756	3067	0.82
3	A	3733	3048	6.62
4	A	3722	3039	1.94
5	A	3707	3027	40.39
6	A	3604	2942	1.24
7	A	3572	2916	1.37
8	A	2050	1674	15.32
9	A	1838	1501	1.31
10	A	1831	1495	2.42
11	A	1808	1476	2.54
12	A	1735	1417	0.55
13	A	1640	1339	10.75
14	A	1527	1247	9.26
15	A	1511	1234	2.36
16	A	1457	1189	27.99
17	A	1331	1086	0.29
18	A	1301	1062	1.84
19	A	1227	1002	2.87
20	A	1179	963	18.66
21	A	1072	875	1.88
22	A	999	816	34.49
23	A	962	785	3.50
24	A	893	730	6.80
25	A	494	404	2.45
26	A	425	347	2.46
27	A	304	248	0.84
28	A	210	172	0.46
29	A	179	146	1.13
30	A	94	77	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.280	-0.818	1.109
C2	0.395	0.002	0.408
H3	-0.612	1.278	-0.958
Cl4	-2.281	-0.197	-0.023
C5	-0.644	0.465	-0.242
H6	1.789	1.391	-0.459
H7	2.158	0.926	1.195
C8	1.807	0.552	0.233
H9	3.785	-0.109	-0.376
H10	2.832	-1.363	0.413
H11	2.475	-0.901	-1.249
C12	2.787	-0.527	-0.278

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0851	3.0761	2.8683	2.0795	3.1005	2.5652	2.2307	3.8720	2.7009	3.2228	2.8805
C2	1.0851		2.1235	2.7185	1.3100	2.1495	2.1409	1.5252	3.4806	2.7929	2.8080	2.5440
H3	3.0761	2.1235		2.4159	1.0839	2.4546	3.5266	2.7931	4.6473	4.5518	3.7902	3.9087
Cl4	2.8683	2.7185	2.4159		1.7800	4.3903	4.7392	4.1646	6.0772	5.2628	4.9622	5.0859
C5	2.0795	1.3100	1.0839	1.7800		2.6114	3.1829	2.4982	4.4676	3.9814	3.5507	3.5718
H6	3.1005	2.1495	2.4546	4.3903	2.6114		1.7575	1.0879	2.4980	3.0711	2.5190	2.1695
H7	2.5652	2.1409	3.5266	4.7392	3.1829	1.7575		1.0904	2.4867	2.5114	3.0679	2.1630
C8	2.2307	1.5252	2.7931	4.1646	2.4982	1.0879	1.0904		2.1721	2.1791	2.1801	1.5445
H9	3.8720	3.4806	4.6473	6.0772	4.4676	2.4980	2.4867	2.1721		1.7617	1.7621	1.0860
H10	2.7009	2.7929	4.5518	5.2628	3.9814	3.0711	2.5114	2.1791	1.7617		1.7615	1.0860
H11	3.2228	2.8080	3.7902	4.9622	3.5507	2.5190	3.0679	2.1801	1.7621	1.7615		1.0859
C12	2.8805	2.5440	3.9087	5.0859	3.5718	2.1695	2.1630	1.5445	1.0860	1.0860	1.0859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	120.211	H1	C2	C8	116.410
C2	C5	H3	124.733	C2	C5	Cl4	122.500
C2	C8	H6	109.556	C2	C8	H7	108.741
C2	C8	C12	111.939	H3	C5	Cl4	112.766
C5	C2	C8	123.379	H6	C8	H7	107.581
H6	C8	C12	109.784	H7	C8	C12	109.133
C8	C12	H9	110.104	C8	C12	H10	110.663
C8	C12	H11	110.741	H9	C12	H10	108.412
H9	C12	H11	108.450	H10	C12	H11	108.399

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

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	H	0.082
2	C	-0.040
3	H	0.095
4	Cl	-0.162
5	C	-0.028
6	H	0.065
7	H	0.069
8	C	-0.097
9	H	0.065
10	H	0.063
11	H	0.064
12	C	-0.176

	x	y	z	Total
	2.643	0.651	-0.061	2.723
CHELPG
AIM
ESP

	x	y	z
x	6.589	0.141	0.648
y	0.141	2.847	-0.700
z	0.648	-0.700	2.739

<r²>	239.108
(<r²>)^1/2	15.463

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

using model chemistry: HF/STO-3G

States and conformations

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