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	hartrees
Energy at 0K	-40.610387
Energy at 298.15K	-40.617697
Nuclear repulsion energy	87.763010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3390	3093	14.27
2	A	3317	3027	11.02
3	A	3242	2958	74.13
4	A	3234	2951	77.87
5	A	3207	2926	4.87
6	A	3160	2883	36.01
7	A	3142	2867	56.72
8	A	1805	1647	23.98
9	A	1644	1500	9.68
10	A	1635	1492	7.72
11	A	1632	1489	3.87
12	A	1554	1418	2.89
13	A	1489	1358	2.50
14	A	1426	1302	9.81
15	A	1408	1284	12.59
16	A	1358	1239	18.69
17	A	1239	1131	2.19
18	A	1204	1099	5.16
19	A	1111	1014	5.54
20	A	1072	978	69.91
21	A	975	890	1.71
22	A	919	839	13.12
23	A	867	791	31.22
24	A	799	729	50.55
25	A	465	424	2.53
26	A	393	359	6.35
27	A	299	273	0.48
28	A	207	189	0.31
29	A	171	156	0.58
30	A	104	95	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-0.156	-0.973	0.985
C2	-0.061	-0.077	0.393
H3	-1.157	1.313	-0.815
Cl4	-2.771	-0.325	-0.063
C5	-1.133	0.432	-0.205
H6	1.285	1.437	-0.319
H7	1.649	0.838	1.280
C8	1.324	0.536	0.286
H9	3.340	0.002	-0.345
H10	2.424	-1.353	0.297
H11	2.074	-0.745	-1.315
C12	2.353	-0.452	-0.307

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0781	3.0767	2.8902	2.0843	3.0962	2.5739	2.2263	3.8655	2.6970	3.2121	2.8704
C2	1.0781		2.1430	2.7592	1.3291	2.1473	2.1324	1.5183	3.4810	2.7950	2.8149	2.5417
H3	3.0767	2.1430		2.4192	1.0716	2.4953	3.5343	2.8238	4.7077	4.6006	3.8632	3.9618
Cl4	2.8902	2.7592	2.4192		1.8099	4.4297	4.7637	4.1991	6.1259	5.3072	5.0217	5.1315
C5	2.0843	1.3291	1.0716	1.8099		2.6213	3.1799	2.5081	4.4958	4.0111	3.5921	3.5982
H6	3.0962	2.1473	2.4953	4.4297	2.6213		1.7463	1.0863	2.5065	3.0761	2.5248	2.1701
H7	2.5739	2.1324	3.5343	4.7637	3.1799	1.7463		1.0883	2.4899	2.5237	3.0693	2.1630
C8	2.2263	1.5183	2.8238	4.1991	2.5081	1.0863	1.0883		2.1789	2.1860	2.1834	1.5451
H9	3.8655	3.4810	4.7077	6.1259	4.4958	2.5065	2.4899	2.1789		1.7575	1.7605	1.0865
H10	2.6970	2.7950	4.6006	5.3072	4.0111	3.0761	2.5237	2.1860	1.7575		1.7579	1.0873
H11	3.2121	2.8149	3.8632	5.0217	3.5921	2.5248	3.0693	2.1834	1.7605	1.7579		1.0862
C12	2.8704	2.5417	3.9618	5.1315	3.5982	2.1701	2.1630	1.5451	1.0865	1.0873	1.0862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.602	H1	C2	C8	117.046
C2	C5	H3	126.088	C2	C5	Cl4	122.304
C2	C8	H6	109.951	C2	C8	H7	108.661
C2	C8	C12	112.132	H3	C5	Cl4	111.609
C5	C2	C8	123.351	H6	C8	H7	106.838
H6	C8	C12	109.888	H7	C8	C12	109.218
C8	C12	H9	110.569	C8	C12	H10	111.092
C8	C12	H11	110.952	H9	C12	H10	107.893
H9	C12	H11	108.255	H10	C12	H11	107.960

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

using model chemistry: HF/CEP-121G

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	0.187
2	C	0.160
3	H	0.219
4	Cl	-0.075
5	C	-0.453
6	H	0.149
7	H	0.147
8	C	-0.333
9	H	0.154
10	H	0.143
11	H	0.150
12	C	-0.447

	x	y	z	Total
	3.009	0.811	0.044	3.117
CHELPG
AIM
ESP

	x	y	z
x	11.743	0.248	0.880
y	0.248	6.413	-0.707
z	0.880	-0.707	5.845

<r²>	158.389
(<r²>)^1/2	12.585

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

using model chemistry: HF/CEP-121G

States and conformations

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