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	hartrees
Energy at 0K	-613.333138
Energy at 298.15K	-613.340061
Nuclear repulsion energy	197.171229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3156	4.54
2	A	3112	3083	3.52
3	A	3072	3044	22.31
4	A	3060	3032	26.60
5	A	3022	2994	5.30
6	A	2986	2959	22.91
7	A	2976	2949	16.80
8	A	1654	1639	26.71
9	A	1523	1509	7.00
10	A	1516	1502	9.65
11	A	1493	1479	7.22
12	A	1411	1398	5.02
13	A	1329	1317	1.07
14	A	1299	1287	0.63
15	A	1290	1279	15.09
16	A	1222	1211	18.40
17	A	1118	1108	4.55
18	A	1083	1073	1.49
19	A	1002	993	7.39
20	A	938	930	63.92
21	A	897	889	3.62
22	A	811	804	22.38
23	A	773	766	13.77
24	A	714	708	45.12
25	A	430	426	2.14
26	A	364	360	6.73
27	A	281	279	0.29
28	A	196	194	0.18
29	A	156	155	0.29
30	A	96	95	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	0.284	-0.758	1.170
C2	0.423	0.039	0.430
H3	-0.609	1.263	-1.034
Cl4	-2.306	-0.205	-0.016
C5	-0.618	0.484	-0.272
H6	1.825	1.405	-0.484
H7	2.213	0.948	1.198
C8	1.832	0.562	0.232
H9	3.804	-0.180	-0.392
H10	2.790	-1.407	0.428
H11	2.425	-0.933	-1.258
C12	2.774	-0.560	-0.281

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0961	3.1202	2.9014	2.1058	3.1279	2.5747	2.2397	3.8942	2.6929	3.2417	2.8885
C2	1.0961		2.1693	2.7757	1.3323	2.1598	2.1490	1.5154	3.4865	2.7737	2.7932	2.5282
H3	3.1202	2.1693		2.4633	1.0893	2.4996	3.6116	2.8373	4.6876	4.5630	3.7522	3.9165
Cl4	2.9014	2.7757	2.4633		1.8408	4.4578	4.8188	4.2150	6.1215	5.2541	4.9445	5.0989
C5	2.1058	1.3323	1.0893	1.8408		2.6192	3.2233	2.5021	4.4736	3.9601	3.4987	3.5494
H6	3.1279	2.1598	2.4996	4.4578	2.6192		1.7852	1.1053	2.5369	3.1095	2.5347	2.1916
H7	2.5747	2.1490	3.6116	4.8188	3.2233	1.7852		1.1078	2.5159	2.5438	3.1008	2.1852
C8	2.2397	1.5154	2.8373	4.2150	2.5021	1.1053	1.1078		2.1980	2.1990	2.1928	1.5528
H9	3.8942	3.4865	4.6876	6.1215	4.4736	2.5369	2.5159	2.1980		1.7911	1.7950	1.1039
H10	2.6929	2.7737	4.5630	5.2541	3.9601	3.1095	2.5438	2.1990	1.7911		1.7894	1.1044
H11	3.2417	2.7932	3.7522	4.9445	3.4987	2.5347	3.1008	2.1928	1.7950	1.7894		1.1030
C12	2.8885	2.5282	3.9165	5.0989	3.5494	2.1916	2.1852	1.5528	1.1039	1.1044	1.1030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.954	H1	C2	C8	117.197
C2	C5	H3	126.937	C2	C5	Cl4	121.206
C2	C8	H6	110.009	C2	C8	H7	109.030
C2	C8	C12	110.965	H3	C5	Cl4	111.856
C5	C2	C8	122.830	H6	C8	H7	107.543
H6	C8	C12	109.928	H7	C8	C12	109.292
C8	C12	H9	110.508	C8	C12	H10	110.559
C8	C12	H11	110.157	H9	C12	H10	108.401
H9	C12	H11	108.848	H10	C12	H11	108.307

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

using model chemistry: PBEPBE/3-21G

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	0.226
2	C	-0.115
3	H	0.251
4	Cl	0.037
5	C	-0.418
6	H	0.217
7	H	0.229
8	C	-0.473
9	H	0.210
10	H	0.208
11	H	0.218
12	C	-0.589

	x	y	z	Total
	2.559	0.564	-0.097	2.622
CHELPG
AIM
ESP

	x	y	z
x	11.715	0.450	0.627
y	0.450	5.487	-0.878
z	0.627	-0.878	5.332

<r²>	243.288
(<r²>)^1/2	15.598

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

using model chemistry: PBEPBE/3-21G

States and conformations

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