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	hartrees
Energy at 0K	-616.763298
Energy at 298.15K	-616.770446
HF Energy	-616.763298
Nuclear repulsion energy	200.648748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3094	9.16
2	A	3199	3047	7.83
3	A	3149	3000	32.35
4	A	3144	2995	38.08
5	A	3108	2961	8.88
6	A	3062	2916	32.85
7	A	3056	2911	27.56
8	A	1737	1655	23.66
9	A	1514	1442	8.91
10	A	1510	1439	9.03
11	A	1496	1425	4.05
12	A	1425	1358	3.97
13	A	1372	1307	1.10
14	A	1333	1270	12.48
15	A	1307	1245	5.69
16	A	1264	1204	5.76
17	A	1156	1101	1.14
18	A	1102	1050	2.44
19	A	1051	1001	10.12
20	A	979	932	54.50
21	A	925	882	3.76
22	A	852	812	53.41
23	A	833	794	11.10
24	A	773	737	7.57
25	A	451	430	2.05
26	A	385	367	3.23
27	A	300	286	0.29
28	A	208	198	0.21
29	A	169	161	0.24
30	A	104	99	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	0.282	-0.820	1.127
C2	0.404	-0.001	0.421
H3	-0.619	1.262	-0.958
Cl4	-2.262	-0.195	-0.026
C5	-0.657	0.453	-0.236
H6	1.760	1.391	-0.472
H7	2.152	0.945	1.184
C8	1.789	0.548	0.227
H9	3.775	-0.101	-0.390
H10	2.829	-1.361	0.415
H11	2.451	-0.907	-1.252
C12	2.769	-0.517	-0.281

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0886	3.0809	2.8625	2.0885	3.1036	2.5722	2.2258	3.8760	2.6992	3.2212	2.8744
C2	1.0886		2.1307	2.7101	1.3279	2.1387	2.1286	1.5027	3.4691	2.7803	2.7954	2.5212
H3	3.0809	2.1307		2.3852	1.0844	2.4309	3.5157	2.7767	4.6348	4.5436	3.7699	3.8861
Cl4	2.8625	2.7101	2.3852		1.7434	4.3461	4.7165	4.1265	6.0488	5.2412	4.9219	5.0482
C5	2.0885	1.3279	1.0844	1.7434		2.6033	3.1854	2.4915	4.4694	3.9831	3.5418	3.5617
H6	3.1036	2.1387	2.4309	4.3461	2.6033		1.7586	1.0957	2.5089	3.0826	2.5235	2.1677
H7	2.5722	2.1286	3.5157	4.7165	3.1854	1.7586		1.0974	2.4910	2.5225	3.0741	2.1594
C8	2.2258	1.5027	2.7767	4.1265	2.4915	1.0957	1.0974		2.1784	2.1812	2.1775	1.5339
H9	3.8760	3.4691	4.6348	6.0488	4.4694	2.5089	2.4910	2.1784		1.7696	1.7733	1.0940
H10	2.6992	2.7803	4.5436	5.2412	3.9831	3.0826	2.5225	2.1812	1.7696		1.7690	1.0950
H11	3.2212	2.7954	3.7699	4.9219	3.5418	2.5235	3.0741	2.1775	1.7733	1.7690		1.0940
C12	2.8744	2.5212	3.8861	5.0482	3.5617	2.1677	2.1594	1.5339	1.0940	1.0950	1.0940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.264	H1	C2	C8	117.511
C2	C5	H3	123.763	C2	C5	Cl4	123.297
C2	C8	H6	109.797	C2	C8	H7	108.909
C2	C8	C12	112.252	H3	C5	Cl4	112.940
C5	C2	C8	123.218	H6	C8	H7	106.619
H6	C8	C12	109.921	H7	C8	C12	109.175
C8	C12	H9	110.876	C8	C12	H10	111.039
C8	C12	H11	110.799	H9	C12	H10	107.892
H9	C12	H11	108.281	H10	C12	H11	107.830

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.167
2	C	0.058
3	H	0.190
4	Cl	0.050
5	C	-0.410
6	H	0.151
7	H	0.168
8	C	-0.308
9	H	0.161
10	H	0.159
11	H	0.167
12	C	-0.554

	x	y	z	Total
	2.164	0.525	-0.049	2.227
CHELPG
AIM
ESP

	x	y	z
x	12.509	0.023	0.653
y	0.023	7.264	-0.456
z	0.653	-0.456	7.085

<r²>	237.479
(<r²>)^1/2	15.410

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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