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	hartrees
Energy at 0K	-171.537217
Energy at 298.15K	-171.544182
Nuclear repulsion energy	145.364211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3132	11.13
2	A	3183	3060	11.57
3	A	3141	3019	51.55
4	A	3132	3010	56.00
5	A	3094	2974	11.19
6	A	3042	2924	29.90
7	A	3037	2919	40.48
8	A	1688	1622	21.78
9	A	1529	1470	12.69
10	A	1521	1462	11.39
11	A	1512	1453	7.51
12	A	1437	1382	7.87
13	A	1366	1313	1.25
14	A	1314	1263	6.53
15	A	1299	1249	9.02
16	A	1253	1205	9.46
17	A	1152	1108	3.62
18	A	1104	1061	2.93
19	A	1047	1006	8.35
20	A	977	939	76.14
21	A	918	882	5.91
22	A	830	798	21.82
23	A	794	763	21.50
24	A	738	709	35.63
25	A	431	415	1.96
26	A	366	352	6.36
27	A	281	270	0.24
28	A	195	188	0.24
29	A	158	152	0.27
30	A	97	93	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	-0.263	-0.961	1.027
C2	-0.185	-0.082	0.387
H3	-1.318	1.242	-0.897
Cl4	-2.913	-0.401	-0.055
C5	-1.276	0.384	-0.237
H6	1.139	1.420	-0.414
H7	1.513	0.912	1.235
C8	1.189	0.546	0.249
H9	3.231	0.009	-0.338
H10	2.315	-1.336	0.373
H11	1.970	-0.812	-1.287
C12	2.239	-0.459	-0.284

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0904	3.1095	2.9165	2.1054	3.1167	2.5895	2.2326	3.8743	2.6857	3.2196	2.8694
C2	1.0904		2.1646	2.7820	1.3407	2.1566	2.1420	1.5165	3.4928	2.7966	2.8253	2.5437
H3	3.1095	2.1646		2.4397	1.0836	2.5108	3.5591	2.8428	4.7459	4.6319	3.8970	3.9907
Cl4	2.9165	2.7820	2.4397		1.8240	4.4572	4.7930	4.2205	6.1637	5.3278	5.0532	5.1577
C5	2.1054	1.3407	1.0836	1.8240		2.6347	3.1976	2.5177	4.5237	4.0279	3.6159	3.6157
H6	3.1167	2.1566	2.5108	4.4572	2.6347		1.7653	1.0982	2.5243	3.0978	2.5375	2.1818
H7	2.5895	2.1420	3.5591	4.7930	3.1976	1.7653		1.1007	2.4987	2.5375	3.0897	2.1721
C8	2.2326	1.5165	2.8428	4.2205	2.5177	1.0982	1.1007		2.1915	2.1964	2.1946	1.5489
H9	3.8743	3.4928	4.7459	6.1637	4.5237	2.5243	2.4987	2.1915		1.7754	1.7785	1.0975
H10	2.6857	2.7966	4.6319	5.3278	4.0279	3.0978	2.5375	2.1964	1.7754		1.7746	1.0981
H11	3.2196	2.8253	3.8970	5.0532	3.6159	2.5375	3.0897	2.1946	1.7785	1.7746		1.0967
C12	2.8694	2.5437	3.9907	5.1577	3.6157	2.1818	2.1721	1.5489	1.0975	1.0981	1.0967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.650	H1	C2	C8	116.888
C2	C5	H3	126.143	C2	C5	Cl4	122.326
C2	C8	H6	110.109	C2	C8	H7	108.814
C2	C8	C12	112.156	H3	C5	Cl4	111.532
C5	C2	C8	123.460	H6	C8	H7	106.800
H6	C8	C12	109.850	H7	C8	C12	108.953
C8	C12	H9	110.654	C8	C12	H10	111.004
C8	C12	H11	110.940	H9	C12	H10	107.921
H9	C12	H11	108.298	H10	C12	H11	107.904

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

using model chemistry: B3LYP/LANL2DZ

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	0.234
2	C	0.031
3	H	0.253
4	Cl	-0.085
5	C	-0.431
6	H	0.192
7	H	0.196
8	C	-0.387
9	H	0.205
10	H	0.199
11	H	0.211
12	C	-0.618

	x	y	z	Total
	2.620	0.741	-0.005	2.723
CHELPG
AIM
ESP

	x	y	z
x	11.327	0.475	0.745
y	0.475	5.729	-0.660
z	0.745	-0.660	5.207

<r²>	177.797
(<r²>)^1/2	13.334

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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