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	hartrees
Energy at 0K	-613.763536
Energy at 298.15K	-613.770564
Nuclear repulsion energy	197.677131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3150	4.94
2	A	3184	3072	2.85
3	A	3131	3021	26.34
4	A	3120	3011	30.83
5	A	3088	2979	4.70
6	A	3055	2948	23.19
7	A	3047	2940	17.57
8	A	1706	1646	24.48
9	A	1571	1515	6.48
10	A	1564	1509	8.49
11	A	1545	1490	6.21
12	A	1462	1410	3.67
13	A	1379	1330	1.33
14	A	1347	1300	1.05
15	A	1333	1286	14.97
16	A	1263	1219	22.90
17	A	1150	1110	3.98
18	A	1122	1083	2.29
19	A	1012	977	5.67
20	A	981	947	60.23
21	A	913	881	1.48
22	A	842	813	15.80
23	A	805	777	14.19
24	A	724	699	48.94
25	A	441	426	2.12
26	A	370	357	7.49
27	A	286	276	0.32
28	A	200	193	0.24
29	A	159	154	0.36
30	A	98	94	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.280	-0.747	1.156
C2	0.419	0.042	0.421
H3	-0.610	1.256	-1.029
Cl4	-2.304	-0.206	-0.015
C5	-0.614	0.485	-0.273
H6	1.830	1.396	-0.477
H7	2.202	0.940	1.191
C8	1.829	0.560	0.231
H9	3.796	-0.181	-0.380
H10	2.787	-1.401	0.426
H11	2.435	-0.930	-1.249
C12	2.774	-0.560	-0.276

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0867	3.0945	2.8882	2.0878	3.1079	2.5572	2.2270	3.8776	2.6914	3.2335	2.8812
C2	1.0867		2.1532	2.7693	1.3216	2.1517	2.1394	1.5134	3.4771	2.7728	2.7920	2.5282
H3	3.0945	2.1532		2.4564	1.0795	2.5055	3.5971	2.8321	4.6794	4.5519	3.7549	3.9136
Cl4	2.8882	2.7693	2.4564		1.8439	4.4574	4.8035	4.2103	6.1105	5.2481	4.9498	5.0966
C5	2.0878	1.3216	1.0795	1.8439		2.6161	3.2067	2.4954	4.4609	3.9515	3.4997	3.5453
H6	3.1079	2.1517	2.5055	4.4574	2.6161		1.7698	1.0960	2.5219	3.0912	2.5241	2.1814
H7	2.5572	2.1394	3.5971	4.8035	3.2067	1.7698		1.0982	2.5029	2.5309	3.0831	2.1751
C8	2.2270	1.5134	2.8321	4.2103	2.4954	1.0960	1.0982		2.1888	2.1911	2.1857	1.5509
H9	3.8776	3.4771	4.6794	6.1105	4.4609	2.5219	2.5029	2.1888		1.7765	1.7800	1.0951
H10	2.6914	2.7728	4.5519	5.2481	3.9515	3.0912	2.5309	2.1911	1.7765		1.7756	1.0956
H11	3.2335	2.7920	3.7549	4.9498	3.4997	2.5241	3.0831	2.1857	1.7800	1.7756		1.0943
C12	2.8812	2.5282	3.9136	5.0966	3.5453	2.1814	2.1751	1.5509	1.0951	1.0956	1.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.891	H1	C2	C8	116.900
C2	C5	H3	127.190	C2	C5	Cl4	121.163
C2	C8	H6	110.067	C2	C8	H7	108.971
C2	C8	C12	111.181	H3	C5	Cl4	111.647
C5	C2	C8	123.196	H6	C8	H7	107.532
H6	C8	C12	109.813	H7	C8	C12	109.195
C8	C12	H9	110.438	C8	C12	H10	110.599
C8	C12	H11	110.244	H9	C12	H10	108.373
H9	C12	H11	108.776	H10	C12	H11	108.347

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

using model chemistry: B3LYP/3-21G

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	0.218
2	C	-0.107
3	H	0.242
4	Cl	0.014
5	C	-0.390
6	H	0.203
7	H	0.214
8	C	-0.439
9	H	0.195
10	H	0.193
11	H	0.203
12	C	-0.546

	x	y	z	Total
	2.671	0.602	-0.093	2.740
CHELPG
AIM
ESP

	x	y	z
x	11.337	0.424	0.646
y	0.424	5.366	-0.880
z	0.646	-0.880	5.233

<r²>	242.852
(<r²>)^1/2	15.584

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

using model chemistry: B3LYP/3-21G

States and conformations

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