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	hartrees
Energy at 0K	-616.451757
Energy at 298.15K	-616.458696
Nuclear repulsion energy	199.699172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3095	12.51
2	A	3082	3049	11.44
3	A	3048	3017	34.80
4	A	3041	3009	39.77
5	A	2995	2964	11.95
6	A	2971	2940	34.89
7	A	2950	2919	28.35
8	A	1647	1630	28.63
9	A	1475	1460	7.52
10	A	1467	1452	9.58
11	A	1446	1431	5.03
12	A	1374	1359	3.19
13	A	1316	1303	1.23
14	A	1284	1271	9.89
15	A	1267	1254	8.29
16	A	1219	1207	7.42
17	A	1116	1104	1.50
18	A	1059	1048	1.52
19	A	1018	1008	11.08
20	A	925	915	51.78
21	A	894	885	5.72
22	A	812	803	58.44
23	A	772	764	12.15
24	A	737	729	9.00
25	A	431	426	2.07
26	A	369	365	3.80
27	A	286	283	0.29
28	A	197	195	0.17
29	A	161	160	0.26
30	A	99	98	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.289	-0.839	1.122
C2	0.409	-0.006	0.419
H3	-0.634	1.275	-0.954
Cl4	-2.275	-0.194	-0.027
C5	-0.661	0.454	-0.235
H6	1.768	1.405	-0.459
H7	2.158	0.938	1.199
C8	1.795	0.545	0.231
H9	3.798	-0.090	-0.380
H10	2.847	-1.372	0.402
H11	2.480	-0.894	-1.269
C12	2.786	-0.512	-0.283

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0966	3.1030	2.8833	2.1009	3.1178	2.5797	2.2305	3.8893	2.7098	3.2433	2.8833
C2	1.0966		2.1474	2.7276	1.3350	2.1467	2.1350	1.5034	3.4833	2.7950	2.8160	2.5297
H3	3.1030	2.1474		2.3903	1.0918	2.4553	3.5412	2.7992	4.6729	4.5784	3.8083	3.9160
Cl4	2.8833	2.7276	2.3903		1.7523	4.3695	4.7369	4.1451	6.0850	5.2738	4.9651	5.0778
C5	2.1009	1.3350	1.0918	1.7523		2.6178	3.1990	2.5012	4.4945	4.0057	3.5714	3.5797
H6	3.1178	2.1467	2.4553	4.3695	2.6178		1.7666	1.1032	2.5227	3.1012	2.5395	2.1774
H7	2.5797	2.1350	3.5412	4.7369	3.1990	1.7666		1.1060	2.4981	2.5387	3.0910	2.1667
C8	2.2305	1.5034	2.7992	4.1451	2.5012	1.1032	1.1060		2.1884	2.1931	2.1889	1.5372
H9	3.8893	3.4833	4.6729	6.0850	4.4945	2.5227	2.4981	2.1884		1.7773	1.7820	1.1010
H10	2.7098	2.7950	4.5784	5.2738	4.0057	3.1012	2.5387	2.1931	1.7773		1.7769	1.1017
H11	3.2433	2.8160	3.8083	4.9651	3.5714	2.5395	3.0910	2.1889	1.7820	1.7769		1.1006
C12	2.8833	2.5297	3.9160	5.0778	3.5797	2.1774	2.1667	1.5372	1.1010	1.1017	1.1006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.215	H1	C2	C8	117.309
C2	C5	H3	124.155	C2	C5	Cl4	123.563
C2	C8	H6	109.934	C2	C8	H7	108.859
C2	C8	C12	112.603	H3	C5	Cl4	112.281
C5	C2	C8	123.469	H6	C8	H7	106.189
H6	C8	C12	110.016	H7	C8	C12	109.024
C8	C12	H9	111.013	C8	C12	H10	111.351
C8	C12	H11	111.084	H9	C12	H10	107.583
H9	C12	H11	108.072	H10	C12	H11	107.571

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

using model chemistry: PBEPBE/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	0.211
2	C	-0.104
3	H	0.251
4	Cl	-0.047
5	C	-0.315
6	H	0.219
7	H	0.229
8	C	-0.471
9	H	0.220
10	H	0.217
11	H	0.226
12	C	-0.636

	x	y	z	Total
	2.030	0.483	-0.027	2.087
CHELPG
AIM
ESP

	x	y	z
x	13.076	0.289	0.605
y	0.289	6.725	-0.735
z	0.605	-0.735	6.364

<r²>	239.952
(<r²>)^1/2	15.490

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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