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	hartrees
Energy at 0K	-615.103384
Energy at 298.15K	-615.110756
Nuclear repulsion energy	201.720915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3063	10.72
2	A	3304	3008	6.77
3	A	3224	2935	52.26
4	A	3218	2930	58.56
5	A	3190	2905	4.42
6	A	3158	2875	28.83
7	A	3153	2870	34.76
8	A	1838	1673	19.69
9	A	1622	1477	5.59
10	A	1613	1469	5.85
11	A	1603	1459	2.94
12	A	1536	1398	1.44
13	A	1480	1348	4.38
14	A	1427	1299	8.94
15	A	1408	1282	10.79
16	A	1358	1236	11.18
17	A	1225	1116	1.06
18	A	1192	1085	4.92
19	A	1096	998	8.45
20	A	1073	977	45.62
21	A	969	882	1.02
22	A	921	838	4.24
23	A	886	806	54.07
24	A	818	745	13.54
25	A	474	432	2.27
26	A	404	368	3.81
27	A	312	284	0.30
28	A	215	195	0.24
29	A	178	162	0.28
30	A	110	100	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.272	-0.831	1.081
C2	0.394	-0.007	0.401
H3	-0.626	1.270	-0.927
Cl4	-2.255	-0.195	-0.025
C5	-0.655	0.456	-0.233
H6	1.760	1.386	-0.450
H7	2.125	0.921	1.188
C8	1.781	0.542	0.230
H9	3.766	-0.092	-0.354
H10	2.817	-1.357	0.400
H11	2.478	-0.879	-1.251
C12	2.769	-0.510	-0.275

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0759	3.0422	2.8311	2.0601	3.0780	2.5520	2.2110	3.8485	2.6860	3.2105	2.8595
C2	1.0759		2.1052	2.6889	1.3096	2.1286	2.1160	1.5021	3.4566	2.7739	2.7988	2.5205
H3	3.0422	2.1052		2.3691	1.0701	2.4356	3.4868	2.7678	4.6333	4.5293	3.7890	3.8883
Cl4	2.8311	2.6889	2.3691		1.7396	4.3356	4.6790	4.1106	6.0304	5.2206	4.9369	5.0402
C5	2.0601	1.3096	1.0701	1.7396		2.5969	3.1559	2.4812	4.4562	3.9676	3.5547	3.5581
H6	3.0780	2.1286	2.4356	4.3356	2.5969		1.7415	1.0837	2.4931	3.0599	2.5071	2.1547
H7	2.5520	2.1160	3.4868	4.6790	3.1559	1.7415		1.0861	2.4695	2.5078	3.0519	2.1456
C8	2.2110	1.5021	2.7678	4.1106	2.4812	1.0837	1.0861		2.1636	2.1699	2.1675	1.5290
H9	3.8485	3.4566	4.6333	6.0304	4.4562	2.4931	2.4695	2.1636		1.7521	1.7554	1.0834
H10	2.6860	2.7739	4.5293	5.2206	3.9676	3.0599	2.5078	2.1699	1.7521		1.7524	1.0844
H11	3.2105	2.7988	3.7890	4.9369	3.5547	2.5071	3.0519	2.1675	1.7554	1.7524		1.0834
C12	2.8595	2.5205	3.8883	5.0402	3.5581	2.1547	2.1456	1.5290	1.0834	1.0844	1.0834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.124	H1	C2	C8	117.142
C2	C5	H3	124.110	C2	C5	Cl4	123.112
C2	C8	H6	109.750	C2	C8	H7	108.611
C2	C8	C12	112.512	H3	C5	Cl4	112.778
C5	C2	C8	123.733	H6	C8	H7	106.758
H6	C8	C12	109.946	H7	C8	C12	109.086
C8	C12	H9	110.674	C8	C12	H10	111.122
C8	C12	H11	110.982	H9	C12	H10	107.847
H9	C12	H11	108.214	H10	C12	H11	107.874

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

using model chemistry: HF/aug-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	0.441
2	C	-0.278
3	H	0.444
4	Cl	-0.325
5	C	-0.473
6	H	0.235
7	H	0.272
8	C	-0.270
9	H	0.268
10	H	0.293
11	H	0.312
12	C	-0.918

	x	y	z	Total
	2.261	0.542	-0.028	2.325
CHELPG
AIM
ESP

	x	y	z
x	12.828	-0.112	0.598
y	-0.112	7.853	-0.317
z	0.598	-0.317	7.638

<r²>	236.251
(<r²>)^1/2	15.370

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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