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	hartrees
Energy at 0K	-616.455462
Energy at 298.15K	-616.462544
HF Energy	-616.455462
Nuclear repulsion energy	201.009941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3086	9.54
2	A	3199	3040	7.46
3	A	3162	3004	27.17
4	A	3153	2997	30.74
5	A	3108	2953	10.31
6	A	3074	2922	28.00
7	A	3059	2907	24.15
8	A	1737	1651	24.42
9	A	1533	1457	5.99
10	A	1525	1449	7.75
11	A	1507	1432	3.92
12	A	1436	1365	2.36
13	A	1376	1308	1.64
14	A	1334	1268	11.37
15	A	1314	1248	6.89
16	A	1268	1205	6.55
17	A	1161	1104	0.93
18	A	1105	1050	1.73
19	A	1061	1008	11.37
20	A	980	931	44.81
21	A	929	882	6.63
22	A	857	815	56.64
23	A	821	780	5.30
24	A	771	733	6.34
25	A	446	424	1.78
26	A	383	364	3.15
27	A	297	282	0.25
28	A	204	193	0.17
29	A	168	159	0.29
30	A	101	96	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	0.287	-0.842	1.110
C2	0.404	-0.010	0.416
H3	-0.625	1.273	-0.939
Cl4	-2.259	-0.193	-0.027
C5	-0.661	0.452	-0.231
H6	1.752	1.396	-0.459
H7	2.144	0.934	1.193
C8	1.784	0.543	0.230
H9	3.775	-0.087	-0.378
H10	2.827	-1.363	0.401
H11	2.462	-0.887	-1.263
C12	2.769	-0.508	-0.283

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0895	3.0828	2.8623	2.0901	3.1009	2.5709	2.2209	3.8669	2.6887	3.2190	2.8654
C2	1.0895		2.1313	2.7055	1.3287	2.1353	2.1264	1.4981	3.4644	2.7756	2.7967	2.5157
H3	3.0828	2.1313		2.3772	1.0855	2.4284	3.5110	2.7755	4.6397	4.5458	3.7811	3.8887
Cl4	2.8623	2.7055	2.3772		1.7350	4.3358	4.7055	4.1170	6.0451	5.2366	4.9285	5.0439
C5	2.0901	1.3287	1.0855	1.7350		2.6013	3.1820	2.4895	4.4712	3.9826	3.5507	3.5620
H6	3.1009	2.1353	2.4284	4.3358	2.6013		1.7589	1.0969	2.5094	3.0829	2.5216	2.1654
H7	2.5709	2.1264	3.5110	4.7055	3.1820	1.7589		1.0992	2.4839	2.5234	3.0731	2.1553
C8	2.2209	1.4981	2.7755	4.1170	2.4895	1.0969	1.0992		2.1755	2.1794	2.1755	1.5291
H9	3.8669	3.4644	4.6397	6.0451	4.4712	2.5094	2.4839	2.1755		1.7699	1.7742	1.0951
H10	2.6887	2.7756	4.5458	5.2366	3.9826	3.0829	2.5234	2.1794	1.7699		1.7691	1.0960
H11	3.2190	2.7967	3.7811	4.9285	3.5507	2.5216	3.0731	2.1755	1.7742	1.7691		1.0948
C12	2.8654	2.5157	3.8887	5.0439	3.5620	2.1654	2.1553	1.5291	1.0951	1.0960	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.281	H1	C2	C8	117.377
C2	C5	H3	123.658	C2	C5	Cl4	123.489
C2	C8	H6	109.780	C2	C8	H7	108.941
C2	C8	C12	112.409	H3	C5	Cl4	112.853
C5	C2	C8	123.336	H6	C8	H7	106.433
H6	C8	C12	110.006	H7	C8	C12	109.084
C8	C12	H9	110.911	C8	C12	H10	111.177
C8	C12	H11	110.930	H9	C12	H10	107.758
H9	C12	H11	108.220	H10	C12	H11	107.703

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

using model chemistry: PBE1PBE/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	0.186
2	C	-0.068
3	H	0.212
4	Cl	-0.016
5	C	-0.321
6	H	0.178
7	H	0.186
8	C	-0.376
9	H	0.178
10	H	0.177
11	H	0.184
12	C	-0.521

	x	y	z	Total
	2.038	0.486	-0.044	2.096
CHELPG
AIM
ESP

	x	y	z
x	11.622	0.213	0.685
y	0.213	6.092	-0.767
z	0.685	-0.767	5.819

<r²>	236.487
(<r²>)^1/2	15.378

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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