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	hartrees
Energy at 0K	-616.781599
Energy at 298.15K	-616.788513
Nuclear repulsion energy	198.431801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3113	10.78
2	A	3070	3058	9.49
3	A	3022	3011	37.56
4	A	3016	3004	43.50
5	A	2975	2963	12.21
6	A	2956	2945	34.23
7	A	2931	2920	28.09
8	A	1621	1614	28.96
9	A	1472	1467	5.20
10	A	1464	1458	6.95
11	A	1448	1443	3.67
12	A	1376	1370	1.24
13	A	1316	1311	2.32
14	A	1281	1276	5.76
15	A	1264	1259	13.98
16	A	1218	1213	11.39
17	A	1103	1099	2.42
18	A	1057	1053	1.99
19	A	990	986	8.27
20	A	930	927	48.10
21	A	881	877	2.06
22	A	798	795	30.24
23	A	767	764	22.92
24	A	730	727	30.35
25	A	427	426	2.43
26	A	361	360	5.02
27	A	281	280	0.26
28	A	195	194	0.16
29	A	159	158	0.25
30	A	99	99	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.288	-0.831	1.122
C2	0.410	-0.004	0.417
H3	-0.639	1.274	-0.960
Cl4	-2.295	-0.196	-0.026
C5	-0.657	0.459	-0.239
H6	1.784	1.404	-0.457
H7	2.167	0.935	1.202
C8	1.808	0.547	0.233
H9	3.820	-0.090	-0.369
H10	2.866	-1.376	0.402
H11	2.511	-0.893	-1.271
C12	2.810	-0.517	-0.283

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0934	3.1023	2.8973	2.0998	3.1189	2.5794	2.2355	3.9043	2.7312	3.2666	2.9038
C2	1.0934		2.1517	2.7480	1.3351	2.1531	2.1408	1.5137	3.5006	2.8136	2.8386	2.5525
H3	3.1023	2.1517		2.4033	1.0880	2.4786	3.5587	2.8179	4.7004	4.6003	3.8363	3.9451
Cl4	2.8973	2.7480	2.4033		1.7776	4.4034	4.7641	4.1779	6.1258	5.3116	5.0139	5.1221
C5	2.0998	1.3351	1.0880	1.7776		2.6266	3.2056	2.5109	4.5119	4.0232	3.5954	3.6018
H6	3.1189	2.1531	2.4786	4.4034	2.6266		1.7665	1.1010	2.5266	3.1046	2.5433	2.1847
H7	2.5794	2.1408	3.5587	4.7641	3.2056	1.7665		1.1041	2.5002	2.5436	3.0948	2.1740
C8	2.2355	1.5137	2.8179	4.1779	2.5109	1.1010	1.1041		2.1945	2.2013	2.1978	1.5497
H9	3.9043	3.5006	4.7004	6.1258	4.5119	2.5266	2.5002	2.1945		1.7774	1.7813	1.0996
H10	2.7312	2.8136	4.6003	5.3116	4.0232	3.1046	2.5436	2.2013	1.7774		1.7771	1.1002
H11	3.2666	2.8386	3.8363	5.0139	3.5954	2.5433	3.0948	2.1978	1.7813	1.7771		1.0992
C12	2.9038	2.5525	3.9451	5.1221	3.6018	2.1847	2.1740	1.5497	1.0996	1.1002	1.0992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.349	H1	C2	C8	117.153
C2	C5	H3	124.927	C2	C5	Cl4	123.340
C2	C8	H6	109.859	C2	C8	H7	108.721
C2	C8	C12	112.858	H3	C5	Cl4	111.732
C5	C2	C8	123.494	H6	C8	H7	106.480
H6	C8	C12	109.860	H7	C8	C12	108.850
C8	C12	H9	110.701	C8	C12	H10	111.205
C8	C12	H11	110.989	H9	C12	H10	107.794
H9	C12	H11	108.217	H10	C12	H11	107.801

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

using model chemistry: BLYP/6-311G**

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	0.112
2	C	-0.041
3	H	0.152
4	Cl	-0.072
5	C	-0.205
6	H	0.107
7	H	0.121
8	C	-0.209
9	H	0.106
10	H	0.105
11	H	0.111
12	C	-0.287

	x	y	z	Total
	2.139	0.504	-0.024	2.197
CHELPG
AIM
ESP

	x	y	z
x	13.341	0.282	0.597
y	0.282	6.829	-0.739
z	0.597	-0.739	6.479

<r²>	243.418
(<r²>)^1/2	15.602

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

using model chemistry: BLYP/6-311G**

States and conformations

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