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	hartrees
Energy at 0K	-616.835820
Energy at 298.15K	-616.842862
Nuclear repulsion energy	199.767919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3102	9.28
2	A	3165	3052	7.75
3	A	3115	3004	33.35
4	A	3108	2997	39.05
5	A	3068	2958	11.06
6	A	3038	2930	34.04
7	A	3021	2913	25.67
8	A	1693	1633	26.53
9	A	1510	1456	7.08
10	A	1502	1449	8.31
11	A	1488	1434	3.75
12	A	1417	1366	2.11
13	A	1359	1310	2.44
14	A	1319	1272	9.20
15	A	1298	1252	10.49
16	A	1255	1210	8.01
17	A	1141	1100	1.31
18	A	1091	1052	2.53
19	A	1032	995	9.76
20	A	963	929	49.69
21	A	910	877	2.82
22	A	830	800	41.85
23	A	808	779	20.75
24	A	760	733	13.45
25	A	441	425	2.32
26	A	375	362	3.82
27	A	291	281	0.27
28	A	201	194	0.17
29	A	165	159	0.25
30	A	101	98	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	0.289	-0.855	1.093
C2	0.407	-0.015	0.410
H3	-0.635	1.289	-0.928
Cl4	-2.278	-0.194	-0.027
C5	-0.661	0.459	-0.230
H6	1.767	1.400	-0.448
H7	2.148	0.924	1.202
C8	1.795	0.542	0.234
H9	3.799	-0.079	-0.365
H10	2.852	-1.367	0.394
H11	2.500	-0.878	-1.270
C12	2.795	-0.507	-0.283

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0893	3.0873	2.8777	2.0925	3.1056	2.5753	2.2264	3.8795	2.7054	3.2361	2.8799
C2	1.0893		2.1384	2.7262	1.3320	2.1420	2.1308	1.5059	3.4805	2.7941	2.8194	2.5348
H3	3.0873	2.1384		2.3896	1.0846	2.4520	3.5232	2.7949	4.6746	4.5780	3.8265	3.9250
Cl4	2.8777	2.7262	2.3896		1.7555	4.3684	4.7277	4.1473	6.0882	5.2794	4.9846	5.0892
C5	2.0925	1.3320	1.0846	1.7555		2.6136	3.1871	2.5011	4.4952	4.0084	3.5870	3.5893
H6	3.1056	2.1420	2.4520	4.3684	2.6136		1.7594	1.0965	2.5146	3.0889	2.5301	2.1726
H7	2.5753	2.1308	3.5232	4.7277	3.1871	1.7594		1.0992	2.4877	2.5292	3.0795	2.1616
C8	2.2264	1.5059	2.7949	4.1473	2.5011	1.0965	1.0992		2.1821	2.1877	2.1852	1.5386
H9	3.8795	3.4805	4.6746	6.0882	4.4952	2.5146	2.4877	2.1821		1.7700	1.7739	1.0951
H10	2.7054	2.7941	4.5780	5.2794	4.0084	3.0889	2.5292	2.1877	1.7700		1.7697	1.0959
H11	3.2361	2.8194	3.8265	4.9846	3.5870	2.5301	3.0795	2.1852	1.7739	1.7697		1.0949
C12	2.8799	2.5348	3.9250	5.0892	3.5893	2.1726	2.1616	1.5386	1.0951	1.0959	1.0949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.250	H1	C2	C8	117.262
C2	C5	H3	124.158	C2	C5	Cl4	123.427
C2	C8	H6	109.787	C2	C8	H7	108.759
C2	C8	C12	112.730	H3	C5	Cl4	112.415
C5	C2	C8	123.486	H6	C8	H7	106.506
H6	C8	C12	109.933	H7	C8	C12	108.922
C8	C12	H9	110.767	C8	C12	H10	111.169
C8	C12	H11	111.030	H9	C12	H10	107.775
H9	C12	H11	108.194	H10	C12	H11	107.768

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

using model chemistry: B3LYP/6-31+G**

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	0.143
2	C	0.098
3	H	0.169
4	Cl	0.024
5	C	-0.368
6	H	0.138
7	H	0.155
8	C	-0.267
9	H	0.149
10	H	0.149
11	H	0.156
12	C	-0.545

	x	y	z	Total
	2.135	0.523	-0.035	2.199
CHELPG
AIM
ESP	2.157	0.559	-0.056	2.229

	x	y	z
x	13.029	-0.016	0.641
y	-0.016	7.430	-0.428
z	0.641	-0.428	7.146

<r²>	240.269
(<r²>)^1/2	15.501

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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