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	hartrees
Energy at 0K	-614.928834
Energy at 298.15K	-614.936111
Nuclear repulsion energy	198.600705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3451	3107	14.68
2	A	3370	3034	10.47
3	A	3291	2963	74.23
4	A	3283	2956	77.77
5	A	3259	2935	4.50
6	A	3212	2892	34.90
7	A	3197	2878	58.85
8	A	1837	1654	20.12
9	A	1653	1489	11.91
10	A	1647	1483	8.78
11	A	1643	1480	5.68
12	A	1568	1411	4.38
13	A	1500	1350	1.73
14	A	1437	1294	9.00
15	A	1416	1275	12.21
16	A	1366	1230	18.40
17	A	1247	1123	2.28
18	A	1215	1094	5.27
19	A	1118	1006	5.42
20	A	1087	979	68.34
21	A	984	886	2.45
22	A	925	833	12.05
23	A	869	783	21.15
24	A	786	708	53.30
25	A	467	421	2.09
26	A	393	354	7.69
27	A	302	272	0.33
28	A	209	188	0.34
29	A	171	154	0.50
30	A	105	95	0.23

Atom	x (Å)	y (Å)	z (Å)
H1	0.299	-0.850	1.038
C2	0.416	-0.002	0.386
H3	-0.648	1.327	-0.904
Cl4	-2.302	-0.204	-0.021
C5	-0.642	0.495	-0.234
H6	1.816	1.394	-0.440
H7	2.153	0.910	1.200
C8	1.817	0.545	0.234
H9	3.805	-0.119	-0.344
H10	2.833	-1.376	0.398
H11	2.512	-0.884	-1.255
C12	2.802	-0.525	-0.274

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0758	3.0678	2.8817	2.0770	3.0851	2.5612	2.2126	3.8382	2.6660	3.1866	2.8444
C2	1.0758		2.1364	2.7551	1.3232	2.1426	2.1246	1.5119	3.4685	2.7807	2.8041	2.5304
H3	3.0678	2.1364		2.4209	1.0686	2.5077	3.5284	2.8254	4.7147	4.5961	3.8725	3.9662
Cl4	2.8817	2.7551	2.4209		1.8135	4.4362	4.7519	4.1939	6.1152	5.2834	5.0151	5.1198
C5	2.0770	1.3232	1.0686	1.8135		2.6248	3.1691	2.5035	4.4899	3.9972	3.5900	3.5919
H6	3.0851	2.1426	2.5077	4.4362	2.6248		1.7431	1.0838	2.5004	3.0678	2.5172	2.1639
H7	2.5612	2.1246	3.5284	4.7519	3.1691	1.7431		1.0856	2.4834	2.5162	3.0613	2.1569
C8	2.2126	1.5119	2.8254	4.1939	2.5035	1.0838	1.0856		2.1740	2.1800	2.1779	1.5411
H9	3.8382	3.4685	4.7147	6.1152	4.4899	2.5004	2.4834	2.1740		1.7539	1.7569	1.0842
H10	2.6660	2.7807	4.5961	5.2834	3.9972	3.0678	2.5162	2.1800	1.7539		1.7543	1.0850
H11	3.1866	2.8041	3.8725	5.0151	3.5900	2.5172	3.0613	2.1779	1.7569	1.7543		1.0838
C12	2.8444	2.5304	3.9662	5.1198	3.5919	2.1639	2.1569	1.5411	1.0842	1.0850	1.0838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.595	H1	C2	C8	116.517
C2	C5	H3	126.240	C2	C5	Cl4	122.110
C2	C8	H6	110.177	C2	C8	H7	108.641
C2	C8	C12	111.954	H3	C5	Cl4	111.650
C5	C2	C8	123.887	H6	C8	H7	106.923
H6	C8	C12	109.831	H7	C8	C12	109.173
C8	C12	H9	110.599	C8	C12	H10	111.036
C8	C12	H11	110.936	H9	C12	H10	107.908
H9	C12	H11	108.266	H10	C12	H11	107.977

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

using model chemistry: HF/SDD

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	0.219
2	C	0.052
3	H	0.240
4	Cl	-0.134
5	C	-0.386
6	H	0.173
7	H	0.181
8	C	-0.350
9	H	0.188
10	H	0.175
11	H	0.187
12	C	-0.545

	x	y	z	Total
	2.992	0.704	-0.050	3.074
CHELPG
AIM
ESP

	x	y	z
x	10.932	0.078	0.808
y	0.078	5.643	-0.745
z	0.808	-0.745	5.278

<r²>	243.528
(<r²>)^1/2	15.605

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

using model chemistry: HF/SDD

States and conformations

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