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	hartrees
Energy at 0K	-616.827098
Energy at 298.15K	-616.834176
Nuclear repulsion energy	200.685458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3099	8.95
2	A	3191	3058	6.12
3	A	3147	3016	28.80
4	A	3141	3010	33.49
5	A	3101	2971	8.66
6	A	3058	2930	30.21
7	A	3048	2921	23.93
8	A	1718	1647	23.14
9	A	1482	1420	6.39
10	A	1474	1412	7.19
11	A	1460	1399	3.78
12	A	1393	1335	2.69
13	A	1347	1291	1.54
14	A	1307	1252	6.08
15	A	1289	1235	9.82
16	A	1241	1189	8.64
17	A	1145	1097	0.15
18	A	1089	1044	2.34
19	A	1052	1008	10.95
20	A	961	921	44.03
21	A	919	881	7.53
22	A	844	809	55.89
23	A	820	786	5.24
24	A	760	728	5.89
25	A	443	424	1.87
26	A	381	365	3.10
27	A	291	279	0.29
28	A	198	189	0.18
29	A	166	159	0.24
30	A	99	95	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.283	-0.869	1.081
C2	0.405	-0.018	0.407
H3	-0.636	1.302	-0.917
Cl4	-2.263	-0.194	-0.028
C5	-0.662	0.461	-0.226
H6	1.755	1.401	-0.442
H7	2.138	0.915	1.209
C8	1.786	0.538	0.236
H9	3.783	-0.075	-0.371
H10	2.836	-1.366	0.392
H11	2.475	-0.872	-1.273
C12	2.777	-0.503	-0.285

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0923	3.0902	2.8576	2.0902	3.1054	2.5768	2.2253	3.8716	2.6908	3.2167	2.8668
C2	1.0923		2.1402	2.7093	1.3299	2.1352	2.1251	1.4979	3.4662	2.7791	2.7989	2.5172
H3	3.0902	2.1402		2.3823	1.0886	2.4402	3.5165	2.7891	4.6606	4.5702	3.8124	3.9125
Cl4	2.8576	2.7093	2.3823		1.7417	4.3434	4.7043	4.1228	6.0566	5.2485	4.9454	5.0556
C5	2.0902	1.3299	1.0886	1.7417		2.6023	3.1784	2.4916	4.4789	3.9940	3.5655	3.5716
H6	3.1054	2.1352	2.4402	4.3434	2.6023		1.7636	1.0985	2.5086	3.0856	2.5249	2.1669
H7	2.5768	2.1251	3.5165	4.7043	3.1784	1.7636		1.1011	2.4857	2.5210	3.0763	2.1561
C8	2.2253	1.4979	2.7891	4.1228	2.4916	1.0985	1.1011		2.1752	2.1798	2.1770	1.5288
H9	3.8716	3.4662	4.6606	6.0566	4.4789	2.5086	2.4857	2.1752		1.7738	1.7774	1.0970
H10	2.6908	2.7791	4.5702	5.2485	3.9940	3.0856	2.5210	2.1798	1.7738		1.7735	1.0979
H11	3.2167	2.7989	3.8124	4.9454	3.5655	2.5249	3.0763	2.1770	1.7774	1.7735		1.0970
C12	2.8668	2.5172	3.9125	5.0556	3.5716	2.1669	2.1561	1.5288	1.0970	1.0979	1.0970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	118.972	H1	C2	C8	117.579
C2	C5	H3	124.183	C2	C5	Cl4	123.226
C2	C8	H6	109.683	C2	C8	H7	108.741
C2	C8	C12	112.538	H3	C5	Cl4	112.590
C5	C2	C8	123.445	H6	C8	H7	106.594
H6	C8	C12	110.047	H7	C8	C12	109.049
C8	C12	H9	110.798	C8	C12	H10	111.112
C8	C12	H11	110.944	H9	C12	H10	107.833
H9	C12	H11	108.219	H10	C12	H11	107.803

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.468
2	C	1.713
3	H	-0.524
4	Cl	-0.219
5	C	-0.308
6	H	-0.221
7	H	-0.111
8	C	0.167
9	H	-0.148
10	H	-0.108
11	H	-0.111
12	C	0.338

	x	y	z	Total
	2.075	0.506	-0.036	2.137
CHELPG
AIM
ESP

	x	y	z
x	13.740	-0.023	0.521
y	-0.023	8.244	-0.335
z	0.521	-0.335	7.912

<r²>	237.633
(<r²>)^1/2	15.415

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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