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	hartrees
Energy at 0K	-616.849377
Energy at 298.15K	-616.856393
HF Energy	-616.849377
Nuclear repulsion energy	200.464155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3097	9.46
2	A	3164	3054	8.45
3	A	3116	3007	34.05
4	A	3109	3000	38.32
5	A	3065	2958	11.27
6	A	3035	2929	32.27
7	A	3018	2912	27.88
8	A	1687	1628	22.89
9	A	1518	1465	2.64
10	A	1510	1457	4.61
11	A	1490	1437	2.76
12	A	1414	1364	0.79
13	A	1352	1304	3.39
14	A	1316	1270	4.61
15	A	1297	1252	12.63
16	A	1247	1203	12.94
17	A	1136	1097	0.63
18	A	1087	1049	2.24
19	A	1030	994	10.26
20	A	981	946	32.18
21	A	905	873	5.00
22	A	829	800	50.20
23	A	806	778	7.55
24	A	755	728	9.32
25	A	432	417	2.05
26	A	373	360	3.34
27	A	286	276	0.28
28	A	196	189	0.19
29	A	162	156	0.38
30	A	102	98	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.285	-0.836	1.110
C2	0.403	-0.007	0.415
H3	-0.637	1.274	-0.945
Cl4	-2.265	-0.195	-0.027
C5	-0.660	0.456	-0.235
H6	1.760	1.397	-0.458
H7	2.148	0.933	1.195
C8	1.789	0.546	0.231
H9	3.784	-0.090	-0.371
H10	2.832	-1.367	0.403
H11	2.475	-0.889	-1.263
C12	2.779	-0.513	-0.282

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0879	3.0862	2.8644	2.0906	3.1022	2.5709	2.2235	3.8728	2.6962	3.2294	2.8742
C2	1.0879		2.1383	2.7108	1.3289	2.1396	2.1300	1.5036	3.4731	2.7839	2.8086	2.5275
H3	3.0862	2.1383		2.3779	1.0833	2.4484	3.5280	2.7921	4.6621	4.5628	3.8024	3.9113
Cl4	2.8644	2.7108	2.3779		1.7453	4.3501	4.7158	4.1292	6.0605	5.2477	4.9474	5.0606
C5	2.0906	1.3289	1.0833	1.7453		2.6055	3.1862	2.4938	4.4796	3.9901	3.5624	3.5728
H6	3.1022	2.1396	2.4484	4.3501	2.6055		1.7602	1.0960	2.5138	3.0870	2.5270	2.1722
H7	2.5709	2.1300	3.5280	4.7158	3.1862	1.7602		1.0987	2.4858	2.5268	3.0771	2.1609
C8	2.2235	1.5036	2.7921	4.1292	2.4938	1.0960	1.0987		2.1797	2.1853	2.1824	1.5378
H9	3.8728	3.4731	4.6621	6.0605	4.4796	2.5138	2.4858	2.1797		1.7707	1.7746	1.0945
H10	2.6962	2.7839	4.5628	5.2477	3.9901	3.0870	2.5268	2.1853	1.7707		1.7695	1.0953
H11	3.2294	2.8086	3.8024	4.9474	3.5624	2.5270	3.0771	2.1824	1.7746	1.7695		1.0943
C12	2.8742	2.5275	3.9113	5.0606	3.5728	2.1722	2.1609	1.5378	1.0945	1.0953	1.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.439	H1	C2	C8	117.288
C2	C5	H3	124.549	C2	C5	Cl4	123.147
C2	C8	H6	109.789	C2	C8	H7	108.872
C2	C8	C12	112.405	H3	C5	Cl4	112.304
C5	C2	C8	123.268	H6	C8	H7	106.648
H6	C8	C12	109.996	H7	C8	C12	108.954
C8	C12	H9	110.672	C8	C12	H10	111.069
C8	C12	H11	110.899	H9	C12	H10	107.919
H9	C12	H11	108.335	H10	C12	H11	107.826

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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