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	hartrees
Energy at 0K	-41.625918
Energy at 298.15K	-41.632892
Nuclear repulsion energy	87.720706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3091	11.21
2	A	3194	3057	11.78
3	A	3163	3028	46.83
4	A	3156	3021	47.49
5	A	3125	2991	10.12
6	A	3074	2942	31.52
7	A	3070	2938	34.97
8	A	1716	1643	21.14
9	A	1499	1435	9.31
10	A	1490	1426	8.47
11	A	1475	1412	4.62
12	A	1404	1344	2.87
13	A	1347	1289	0.96
14	A	1303	1247	9.78
15	A	1280	1226	6.38
16	A	1230	1178	8.66
17	A	1142	1093	0.20
18	A	1083	1037	5.44
19	A	1045	1001	11.66
20	A	979	937	66.22
21	A	911	872	10.00
22	A	844	808	56.94
23	A	819	784	5.95
24	A	751	719	5.21
25	A	428	410	1.71
26	A	371	355	2.82
27	A	286	274	0.28
28	A	197	188	0.17
29	A	164	157	0.20
30	A	95	91	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.293	-0.863	1.114
C2	0.414	-0.019	0.427
H3	-0.633	1.297	-0.937
Cl4	-2.281	-0.195	-0.029
C5	-0.670	0.464	-0.232
H6	1.765	1.410	-0.454
H7	2.170	0.934	1.204
C8	1.803	0.550	0.235
H9	3.810	-0.093	-0.382
H10	2.845	-1.376	0.393
H11	2.484	-0.885	-1.280
C12	2.795	-0.512	-0.290

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0950	3.1198	2.8946	2.1215	3.1291	2.6002	2.2482	3.8988	2.7015	3.2456	2.8907
C2	1.0950		2.1658	2.7392	1.3575	2.1547	2.1437	1.5141	3.4914	2.7842	2.8189	2.5348
H3	3.1198	2.1658		2.4017	1.0921	2.4495	3.5458	2.8052	4.6883	4.5843	3.8206	3.9300
Cl4	2.8946	2.7392	2.4017		1.7528	4.3738	4.7546	4.1607	6.1021	5.2777	4.9749	5.0927
C5	2.1215	1.3575	1.0921	1.7528		2.6217	3.2167	2.5186	4.5164	4.0165	3.5866	3.6000
H6	3.1291	2.1547	2.4495	4.3738	2.6217		1.7708	1.1014	2.5380	3.1051	2.5424	2.1864
H7	2.6002	2.1437	3.5458	4.7546	3.2167	1.7708		1.1047	2.5013	2.5393	3.0941	2.1712
C8	2.2482	1.5141	2.8052	4.1607	2.5186	1.1014	1.1047		2.1949	2.1956	2.1945	1.5451
H9	3.8988	3.4914	4.6883	6.1021	4.5164	2.5380	2.5013	2.1949		1.7824	1.7863	1.1020
H10	2.7015	2.7842	4.5843	5.2777	4.0165	3.1051	2.5393	2.1956	1.7824		1.7806	1.1025
H11	3.2456	2.8189	3.8206	4.9749	3.5866	2.5424	3.0941	2.1945	1.7863	1.7806		1.1019
C12	2.8907	2.5348	3.9300	5.0927	3.6000	2.1864	2.1712	1.5451	1.1020	1.1025	1.1019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.387	H1	C2	C8	118.116
C2	C5	H3	123.938	C2	C5	Cl4	122.946
C2	C8	H6	109.935	C2	C8	H7	108.880
C2	C8	C12	111.903	H3	C5	Cl4	113.116
C5	C2	C8	122.490	H6	C8	H7	106.776
H6	C8	C12	110.284	H7	C8	C12	108.914
C8	C12	H9	110.921	C8	C12	H10	110.942
C8	C12	H11	110.893	H9	C12	H10	107.911
H9	C12	H11	108.291	H10	C12	H11	107.756

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

using model chemistry: B1B95/CEP-31G*

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	0.314
2	C	-0.085
3	H	0.300
4	Cl	-0.123
5	C	-0.404
6	H	0.166
7	H	0.122
8	C	-0.277
9	H	0.171
10	H	0.148
11	H	0.144
12	C	-0.475

	x	y	z	Total
	2.084	0.487	-0.043	2.141
CHELPG
AIM
ESP

	x	y	z
x	12.016	0.116	0.638
y	0.116	6.104	-0.570
z	0.638	-0.570	5.763

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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