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	hartrees
Energy at 0K	-616.763142
Energy at 298.15K	-616.770181
Nuclear repulsion energy	197.533019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3142	7.54
2	A	3184	3063	7.37
3	A	3131	3012	36.09
4	A	3122	3004	41.40
5	A	3075	2959	11.85
6	A	3047	2931	31.59
7	A	3027	2912	28.81
8	A	1711	1646	25.26
9	A	1551	1492	7.28
10	A	1543	1484	8.08
11	A	1532	1474	4.49
12	A	1460	1404	2.38
13	A	1387	1334	1.89
14	A	1342	1291	3.82
15	A	1322	1272	15.65
16	A	1275	1226	15.82
17	A	1161	1117	2.78
18	A	1121	1078	1.76
19	A	1045	1005	7.37
20	A	986	948	54.31
21	A	925	890	2.60
22	A	846	814	15.05
23	A	811	780	18.46
24	A	742	714	46.29
25	A	440	423	1.88
26	A	371	356	6.59
27	A	285	275	0.27
28	A	199	191	0.25
29	A	161	155	0.43
30	A	100	96	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	0.302	-0.843	1.089
C2	0.423	-0.003	0.407
H3	-0.633	1.307	-0.938
Cl4	-2.315	-0.200	-0.024
C5	-0.634	0.483	-0.238
H6	1.808	1.402	-0.446
H7	2.177	0.919	1.207
C8	1.821	0.542	0.237
H9	3.821	-0.108	-0.361
H10	2.852	-1.386	0.393
H11	2.510	-0.885	-1.272
C12	2.810	-0.523	-0.282

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0886	3.0991	2.9153	2.0961	3.1083	2.5758	2.2257	3.8766	2.6985	3.2330	2.8767
C2	1.0886		2.1541	2.7788	1.3301	2.1491	2.1373	1.5106	3.4853	2.7948	2.8201	2.5385
H3	3.0991	2.1541		2.4371	1.0815	2.4918	3.5566	2.8262	4.7086	4.6005	3.8467	3.9538
Cl4	2.9153	2.7788	2.4371		1.8273	4.4436	4.7907	4.2107	6.1462	5.3175	5.0311	5.1420
C5	2.0961	1.3301	1.0815	1.8273		2.6175	3.1911	2.5015	4.4956	4.0049	3.5812	3.5881
H6	3.1083	2.1491	2.4918	4.4436	2.6175		1.7611	1.0974	2.5174	3.0922	2.5310	2.1759
H7	2.5758	2.1373	3.5566	4.7907	3.1911	1.7611		1.1002	2.4927	2.5352	3.0838	2.1673
C8	2.2257	1.5106	2.8262	4.2107	2.5015	1.0974	1.1002		2.1859	2.1916	2.1881	1.5433
H9	3.8766	3.4853	4.7086	6.1462	4.4956	2.5174	2.4927	2.1859		1.7723	1.7755	1.0956
H10	2.6985	2.7948	4.6005	5.3175	4.0049	3.0922	2.5352	2.1916	1.7723		1.7715	1.0966
H11	3.2330	2.8201	3.8467	5.0311	3.5812	2.5310	3.0838	2.1881	1.7755	1.7715		1.0954
C12	2.8767	2.5385	3.9538	5.1420	3.5881	2.1759	2.1673	1.5433	1.0956	1.0966	1.0954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.808	H1	C2	C8	116.882
C2	C5	H3	126.253	C2	C5	Cl4	122.526
C2	C8	H6	109.974	C2	C8	H7	108.888
C2	C8	C12	112.453	H3	C5	Cl4	111.221
C5	C2	C8	123.307	H6	C8	H7	106.522
H6	C8	C12	109.824	H7	C8	C12	108.994
C8	C12	H9	110.717	C8	C12	H10	111.107
C8	C12	H11	110.901	H9	C12	H10	107.891
H9	C12	H11	108.265	H10	C12	H11	107.835

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

using model chemistry: B3LYP/6-31G

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	0.153
2	C	0.002
3	H	0.180
4	Cl	0.004
5	C	-0.354
6	H	0.140
7	H	0.151
8	C	-0.300
9	H	0.140
10	H	0.140
11	H	0.147
12	C	-0.403

	x	y	z	Total
	2.615	0.613	-0.044	2.686
CHELPG
AIM
ESP

	x	y	z
x	11.723	0.333	0.681
y	0.333	5.833	-0.866
z	0.681	-0.866	5.465

<r²>	244.923
(<r²>)^1/2	15.650

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

using model chemistry: B3LYP/6-31G

States and conformations

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