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	hartrees
Energy at 0K	-616.835190
Energy at 298.15K	-616.842239
Nuclear repulsion energy	200.361902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3099	9.83
2	A	3163	3052	6.93
3	A	3114	3005	29.73
4	A	3107	2998	33.84
5	A	3063	2955	10.92
6	A	3037	2931	27.83
7	A	3015	2910	24.97
8	A	1698	1639	22.31
9	A	1506	1454	3.32
10	A	1497	1445	4.96
11	A	1480	1428	2.78
12	A	1410	1361	0.71
13	A	1355	1308	3.50
14	A	1317	1271	4.27
15	A	1297	1252	12.98
16	A	1249	1205	11.48
17	A	1138	1099	0.68
18	A	1091	1052	2.12
19	A	1032	996	9.49
20	A	980	945	29.72
21	A	909	877	3.73
22	A	831	802	36.72
23	A	814	786	17.36
24	A	760	734	11.77
25	A	439	424	1.95
26	A	377	364	3.53
27	A	290	280	0.25
28	A	200	193	0.21
29	A	164	159	0.33
30	A	102	98	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.285	-0.834	1.104
C2	0.403	-0.004	0.411
H3	-0.636	1.275	-0.943
Cl4	-2.268	-0.196	-0.025
C5	-0.660	0.457	-0.235
H6	1.765	1.397	-0.459
H7	2.148	0.934	1.193
C8	1.790	0.545	0.230
H9	3.788	-0.093	-0.369
H10	2.834	-1.367	0.405
H11	2.481	-0.892	-1.261
C12	2.782	-0.513	-0.280

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0878	3.0810	2.8643	2.0865	3.1004	2.5698	2.2208	3.8714	2.6961	3.2277	2.8723
C2	1.0878		2.1334	2.7133	1.3264	2.1393	2.1302	1.5031	3.4749	2.7869	2.8108	2.5288
H3	3.0810	2.1334		2.3812	1.0830	2.4527	3.5262	2.7922	4.6664	4.5650	3.8092	3.9142
Cl4	2.8643	2.7133	2.3812		1.7481	4.3581	4.7186	4.1333	6.0667	5.2524	4.9559	5.0662
C5	2.0865	1.3264	1.0830	1.7481		2.6107	3.1862	2.4953	4.4839	3.9927	3.5686	3.5761
H6	3.1004	2.1393	2.4527	4.3581	2.6107		1.7580	1.0958	2.5141	3.0866	2.5287	2.1716
H7	2.5698	2.1302	3.5262	4.7186	3.1862	1.7580		1.0987	2.4866	2.5269	3.0769	2.1600
C8	2.2208	1.5031	2.7922	4.1333	2.4953	1.0958	1.0987		2.1812	2.1854	2.1829	1.5374
H9	3.8714	3.4749	4.6664	6.0667	4.4839	2.5141	2.4866	2.1812		1.7693	1.7731	1.0942
H10	2.6961	2.7869	4.5650	5.2524	3.9927	3.0866	2.5269	2.1854	1.7693		1.7679	1.0951
H11	3.2277	2.8108	3.8092	4.9559	3.5686	2.5287	3.0769	2.1829	1.7731	1.7679		1.0941
C12	2.8723	2.5288	3.9142	5.0662	3.5761	2.1716	2.1600	1.5374	1.0942	1.0951	1.0941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.270	H1	C2	C8	117.096
C2	C5	H3	124.313	C2	C5	Cl4	123.309
C2	C8	H6	109.816	C2	C8	H7	108.929
C2	C8	C12	112.548	H3	C5	Cl4	112.378
C5	C2	C8	123.629	H6	C8	H7	106.469
H6	C8	C12	109.978	H7	C8	C12	108.906
C8	C12	H9	110.831	C8	C12	H10	111.115
C8	C12	H11	110.972	H9	C12	H10	107.831
H9	C12	H11	108.239	H10	C12	H11	107.716

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

using model chemistry: B3LYP/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	0.110
2	C	0.013
3	H	0.135
4	Cl	-0.151
5	C	-0.096
6	H	0.105
7	H	0.115
8	C	-0.226
9	H	0.118
10	H	0.121
11	H	0.126
12	C	-0.368

	x	y	z	Total
	2.026	0.496	-0.052	2.086
CHELPG
AIM
ESP

	x	y	z
x	12.349	0.160	0.617
y	0.160	6.699	-0.634
z	0.617	-0.634	6.428

<r²>	238.191
(<r²>)^1/2	15.433

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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