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	hartrees
Energy at 0K	-616.798878
Energy at 298.15K	-616.805969
Nuclear repulsion energy	200.884015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3087	9.19
2	A	3197	3043	6.89
3	A	3156	3004	28.67
4	A	3149	2997	33.65
5	A	3107	2957	9.31
6	A	3067	2919	32.20
7	A	3056	2908	25.01
8	A	1721	1638	25.45
9	A	1512	1439	8.19
10	A	1505	1433	9.42
11	A	1489	1417	4.52
12	A	1420	1352	3.67
13	A	1364	1298	1.40
14	A	1325	1261	10.43
15	A	1303	1240	7.24
16	A	1259	1198	6.26
17	A	1153	1098	0.94
18	A	1098	1045	2.39
19	A	1053	1002	11.51
20	A	972	925	53.91
21	A	922	878	5.83
22	A	850	809	58.90
23	A	824	784	7.32
24	A	768	731	6.75
25	A	445	424	1.97
26	A	382	363	3.22
27	A	294	280	0.29
28	A	203	193	0.16
29	A	167	159	0.26
30	A	102	97	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.287	-0.855	1.094
C2	0.405	-0.016	0.411
H3	-0.630	1.283	-0.926
Cl4	-2.262	-0.193	-0.028
C5	-0.662	0.455	-0.228
H6	1.753	1.396	-0.450
H7	2.138	0.925	1.197
C8	1.784	0.541	0.232
H9	3.779	-0.079	-0.372
H10	2.836	-1.361	0.395
H11	2.476	-0.878	-1.265
C12	2.776	-0.504	-0.283

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0881	3.0806	2.8623	2.0885	3.0988	2.5705	2.2211	3.8663	2.6914	3.2189	2.8664
C2	1.0881		2.1318	2.7083	1.3295	2.1342	2.1236	1.4987	3.4648	2.7786	2.8009	2.5189
H3	3.0806	2.1318		2.3768	1.0839	2.4324	3.5068	2.7787	4.6476	4.5548	3.7989	3.8997
Cl4	2.8623	2.7083	2.3768		1.7374	4.3388	4.7026	4.1207	6.0521	5.2472	4.9448	5.0542
C5	2.0885	1.3295	1.0839	1.7374		2.6019	3.1773	2.4911	4.4757	3.9901	3.5639	3.5700
H6	3.0988	2.1342	2.4324	4.3388	2.6019		1.7564	1.0950	2.5073	3.0803	2.5217	2.1649
H7	2.5705	2.1236	3.5068	4.7026	3.1773	1.7564		1.0973	2.4822	2.5209	3.0708	2.1544
C8	2.2211	1.4987	2.7787	4.1207	2.4911	1.0950	1.0973		2.1742	2.1788	2.1757	1.5300
H9	3.8663	3.4648	4.6476	6.0521	4.4757	2.5073	2.4822	2.1742		1.7667	1.7708	1.0932
H10	2.6914	2.7786	4.5548	5.2472	3.9901	3.0803	2.5209	2.1788	1.7667		1.7664	1.0940
H11	3.2189	2.8009	3.7989	4.9448	3.5639	2.5217	3.0708	2.1757	1.7708	1.7664		1.0931
C12	2.8664	2.5189	3.8997	5.0542	3.5700	2.1649	2.1544	1.5300	1.0932	1.0940	1.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.174	H1	C2	C8	117.448
C2	C5	H3	123.771	C2	C5	Cl4	123.488
C2	C8	H6	109.763	C2	C8	H7	108.788
C2	C8	C12	112.539	H3	C5	Cl4	112.741
C5	C2	C8	123.374	H6	C8	H7	106.482
H6	C8	C12	110.019	H7	C8	C12	109.056
C8	C12	H9	110.857	C8	C12	H10	111.184
C8	C12	H11	110.993	H9	C12	H10	107.747
H9	C12	H11	108.181	H10	C12	H11	107.736

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

using model chemistry: mPW1PW91/6-31+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	0.173
2	C	0.139
3	H	0.196
4	Cl	0.089
5	C	-0.502
6	H	0.163
7	H	0.179
8	C	-0.336
9	H	0.171
10	H	0.170
11	H	0.177
12	C	-0.619

	x	y	z	Total
	2.099	0.510	-0.037	2.160
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	237.423
(<r²>)^1/2	15.409

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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