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	hartrees
Energy at 0K	-616.407055
Energy at 298.15K	-616.413987
Nuclear repulsion energy	199.912603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3105	9.33
2	A	3098	3066	7.28
3	A	3064	3033	23.91
4	A	3057	3026	26.89
5	A	3006	2975	10.56
6	A	2979	2948	27.26
7	A	2954	2924	22.69
8	A	1647	1630	23.39
9	A	1456	1441	3.63
10	A	1447	1432	5.67
11	A	1426	1412	3.19
12	A	1356	1342	0.96
13	A	1304	1291	2.39
14	A	1270	1257	4.48
15	A	1252	1239	11.57
16	A	1203	1191	10.47
17	A	1109	1098	0.23
18	A	1051	1041	1.50
19	A	1016	1005	11.37
20	A	939	929	30.44
21	A	890	881	7.92
22	A	817	808	52.94
23	A	780	772	4.64
24	A	739	732	6.46
25	A	427	423	1.82
26	A	369	365	3.06
27	A	284	281	0.23
28	A	195	193	0.16
29	A	161	159	0.30
30	A	99	98	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	0.289	-0.849	1.111
C2	0.407	-0.009	0.417
H3	-0.638	1.285	-0.943
Cl4	-2.270	-0.195	-0.027
C5	-0.666	0.456	-0.232
H6	1.761	1.406	-0.459
H7	2.156	0.937	1.201
C8	1.792	0.546	0.232
H9	3.798	-0.088	-0.375
H10	2.840	-1.373	0.402
H11	2.479	-0.890	-1.272
C12	2.785	-0.511	-0.284

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0961	3.1036	2.8764	2.1021	3.1172	2.5843	2.2305	3.8855	2.6985	3.2368	2.8788
C2	1.0961		2.1481	2.7198	1.3367	2.1457	2.1373	1.5035	3.4833	2.7893	2.8150	2.5297
H3	3.1036	2.1481		2.3858	1.0921	2.4512	3.5393	2.7988	4.6787	4.5792	3.8156	3.9217
Cl4	2.8764	2.7198	2.3858		1.7439	4.3594	4.7305	4.1372	6.0790	5.2613	4.9588	5.0714
C5	2.1021	1.3367	1.0921	1.7439		2.6161	3.2007	2.5025	4.4989	4.0043	3.5755	3.5840
H6	3.1172	2.1457	2.4512	4.3594	2.6161		1.7699	1.1039	2.5273	3.1027	2.5394	2.1805
H7	2.5843	2.1373	3.5393	4.7305	3.2007	1.7699		1.1069	2.4963	2.5379	3.0918	2.1675
C8	2.2305	1.5035	2.7988	4.1372	2.5025	1.1039	1.1069		2.1894	2.1925	2.1897	1.5391
H9	3.8855	3.4833	4.6787	6.0790	4.4989	2.5273	2.4963	2.1894		1.7812	1.7854	1.1017
H10	2.6985	2.7893	4.5792	5.2613	4.0043	3.1027	2.5379	2.1925	1.7812		1.7791	1.1026
H11	3.2368	2.8150	3.8156	4.9588	3.5755	2.5394	3.0918	2.1897	1.7854	1.7791		1.1016
C12	2.8788	2.5297	3.9217	5.0714	3.5840	2.1805	2.1675	1.5391	1.1017	1.1026	1.1016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.219	H1	C2	C8	117.330
C2	C5	H3	124.055	C2	C5	Cl4	123.440
C2	C8	H6	109.810	C2	C8	H7	108.979
C2	C8	C12	112.489	H3	C5	Cl4	112.504
C5	C2	C8	123.443	H6	C8	H7	106.368
H6	C8	C12	110.087	H7	C8	C12	108.910
C8	C12	H9	110.924	C8	C12	H10	111.114
C8	C12	H11	110.954	H9	C12	H10	107.812
H9	C12	H11	108.258	H10	C12	H11	107.638

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

using model chemistry: PBEPBE/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	0.115
2	C	0.005
3	H	0.140
4	Cl	-0.128
5	C	-0.119
6	H	0.117
7	H	0.128
8	C	-0.255
9	H	0.130
10	H	0.132
11	H	0.137
12	C	-0.401

	x	y	z	Total
	1.945	0.470	-0.053	2.001
CHELPG
AIM
ESP

	x	y	z
x	12.814	0.194	0.600
y	0.194	6.858	-0.643
z	0.600	-0.643	6.544

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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