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	hartrees
Energy at 0K	-613.431509
Energy at 298.15K	-613.438597
HF Energy	-613.431509
Nuclear repulsion energy	198.825986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3161	5.13
2	A	3202	3084	2.39
3	A	3158	3042	20.92
4	A	3149	3033	24.87
5	A	3114	3000	3.73
6	A	3072	2959	21.63
7	A	3068	2955	14.59
8	A	1730	1666	23.39
9	A	1567	1509	8.58
10	A	1561	1503	10.80
11	A	1539	1482	8.55
12	A	1460	1406	7.30
13	A	1379	1328	1.05
14	A	1346	1297	1.74
15	A	1335	1286	14.11
16	A	1268	1221	17.39
17	A	1160	1117	4.24
18	A	1126	1085	2.25
19	A	1040	1001	7.25
20	A	988	952	69.00
21	A	929	895	3.54
22	A	854	822	15.41
23	A	819	789	21.77
24	A	743	716	42.90
25	A	448	432	1.92
26	A	379	365	6.37
27	A	292	281	0.31
28	A	204	196	0.22
29	A	163	157	0.32
30	A	98	94	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	0.377	-1.183	0.008
C2	0.426	-0.092	0.017
H3	-0.798	1.660	0.018
Cl4	-2.321	-0.230	-0.005
C5	-0.715	0.580	0.008
H6	1.890	1.223	-0.865
H7	1.889	1.178	0.893
C8	1.790	0.550	-0.017
H9	3.891	0.006	-0.041
H10	2.852	-1.113	0.894
H11	2.843	-1.150	-0.868
C12	2.918	-0.491	0.000

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0922	3.0767	2.8621	2.0738	2.9736	2.9401	2.2363	3.7102	2.6295	2.6166	2.6337
C2	1.0922		2.1372	2.7504	1.3236	2.1570	2.1265	1.5081	3.4673	2.7743	2.7827	2.5241
H3	3.0767	2.1372		2.4271	1.0835	2.8626	2.8667	2.8157	4.9723	4.6666	4.6833	4.2934
Cl4	2.8621	2.7504	2.4271		1.7989	4.5369	4.5290	4.1841	6.2169	5.3243	5.3157	5.2458
C5	2.0738	1.3236	1.0835	1.7989		2.8215	2.8141	2.5046	4.6415	4.0458	4.0514	3.7871
H6	2.9736	2.1570	2.8626	4.5369	2.8215		1.7586	1.0875	2.4829	3.0784	2.5573	2.1779
H7	2.9401	2.1265	2.8667	4.5290	2.8141	1.7586		1.1096	2.5004	2.4847	3.0707	2.1538
C8	2.2363	1.5081	2.8157	4.1841	2.5046	1.0875	1.1096		2.1708	2.1733	2.1735	1.5352
H9	3.7102	3.4673	4.9723	6.2169	4.6415	2.4829	2.5004	2.1708		1.7906	1.7668	1.0934
H10	2.6295	2.7743	4.6666	5.3243	4.0458	3.0784	2.4847	2.1733	1.7906		1.7624	1.0909
H11	2.6166	2.7827	4.6833	5.3157	4.0514	2.5573	3.0707	2.1735	1.7668	1.7624		1.0931
C12	2.6337	2.5241	4.2934	5.2458	3.7871	2.1779	2.1538	1.5352	1.0934	1.0909	1.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	117.963	H1	C2	C8	117.747
C2	C5	H3	124.914	C2	C5	Cl4	122.756
C2	C8	H6	111.377	C2	C8	H7	107.678
C2	C8	C12	112.072	H3	C5	Cl4	112.328
C5	C2	C8	124.244	H6	C8	H7	106.331
H6	C8	C12	111.129	H7	C8	C12	107.963
C8	C12	H9	110.217	C8	C12	H10	110.559
C8	C12	H11	110.447	H9	C12	H10	110.124
H9	C12	H11	107.815	H10	C12	H11	107.605

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

using model chemistry: HSEh1PBE/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	0.246
2	C	-0.131
3	H	0.269
4	Cl	0.040
5	C	-0.443
6	H	0.230
7	H	0.242
8	C	-0.501
9	H	0.220
10	H	0.218
11	H	0.228
12	C	-0.616

	x	y	z	Total
	2.632	0.584	-0.096	2.697
CHELPG
AIM
ESP

	x	y	z
x	11.166	0.412	0.653
y	0.412	5.340	-0.869
z	0.653	-0.869	5.238

<r²>	239.650
(<r²>)^1/2	15.481

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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