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	hartrees
Energy at 0K	-609.754223
Energy at 298.15K	-609.760813
Nuclear repulsion energy	195.181021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3381	3128	2.61
2	A	3376	3124	2.33
3	A	3353	3102	1.24
4	A	3341	3091	16.63
5	A	3329	3080	3.37
6	A	3222	2981	3.10
7	A	3213	2973	1.84
8	A	1736	1606	21.45
9	A	1647	1524	2.61
10	A	1640	1517	3.81
11	A	1608	1488	2.61
12	A	1524	1410	1.17
13	A	1425	1319	5.76
14	A	1353	1252	9.18
15	A	1340	1240	1.05
16	A	1288	1191	20.30
17	A	1170	1083	1.58
18	A	1136	1051	1.28
19	A	1065	985	2.76
20	A	992	918	25.38
21	A	942	872	2.87
22	A	871	806	31.42
23	A	808	748	11.64
24	A	757	700	1.67
25	A	433	401	2.12
26	A	371	343	2.36
27	A	269	249	0.39
28	A	187	173	0.18
29	A	156	144	0.43
30	A	89	82	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.294	-0.830	1.153
C2	0.415	0.001	0.429
H3	-0.625	1.295	-0.990
Cl4	-2.334	-0.200	-0.025
C5	-0.655	0.472	-0.249
H6	1.820	1.418	-0.469
H7	2.215	0.942	1.219
C8	1.845	0.561	0.239
H9	3.861	-0.105	-0.391
H10	2.893	-1.392	0.414
H11	2.521	-0.915	-1.281
C12	2.844	-0.537	-0.290

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.1081	3.1552	2.9481	2.1361	3.1639	2.6141	2.2750	3.9533	2.7596	3.2999	2.9447
C2	1.1081		2.1850	2.7934	1.3520	2.1884	2.1796	1.5479	3.5435	2.8422	2.8631	2.5898
H3	3.1552	2.1850		2.4668	1.1077	2.5037	3.6163	2.8558	4.7376	4.6442	3.8557	3.9854
Cl4	2.9481	2.7934	2.4668		1.8223	4.4799	4.8524	4.2561	6.2059	5.3787	5.0652	5.1957
C5	2.1361	1.3520	1.1077	1.8223		2.6586	3.2581	2.5491	4.5544	4.0620	3.6156	3.6418
H6	3.1639	2.1884	2.5037	4.4799	2.6586		1.7977	1.1116	2.5472	3.1339	2.5672	2.2136
H7	2.6141	2.1796	3.6163	4.8524	3.2581	1.7977		1.1151	2.5291	2.5600	3.1289	2.2046
C8	2.2750	1.5479	2.8558	4.2561	2.5491	1.1116	1.1151		2.2138	2.2225	2.2231	1.5753
H9	3.9533	3.5435	4.7376	6.2059	4.5544	2.5472	2.5291	2.2138		1.7997	1.8004	1.1088
H10	2.7596	2.8422	4.6442	5.3787	4.0620	3.1339	2.5600	2.2225	1.7997		1.7992	1.1085
H11	3.2999	2.8631	3.8557	5.0652	3.6156	2.5672	3.1289	2.2231	1.8004	1.7992		1.1083
C12	2.9447	2.5898	3.9854	5.1957	3.6418	2.2136	2.2046	1.5753	1.1088	1.1085	1.1083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	120.198	H1	C2	C8	116.896
C2	C5	H3	125.028	C2	C5	Cl4	122.591
C2	C8	H6	109.658	C2	C8	H7	108.776
C2	C8	C12	112.031	H3	C5	Cl4	112.381
C5	C2	C8	122.903	H6	C8	H7	107.677
H6	C8	C12	109.738	H7	C8	C12	108.854
C8	C12	H9	109.911	C8	C12	H10	110.602
C8	C12	H11	110.661	H9	C12	H10	108.513
H9	C12	H11	108.588	H10	C12	H11	108.505

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

using model chemistry: BLYP/STO-3G

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	0.090
2	C	-0.068
3	H	0.102
4	Cl	-0.122
5	C	-0.056
6	H	0.078
7	H	0.082
8	C	-0.126
9	H	0.077
10	H	0.075
11	H	0.077
12	C	-0.209

	x	y	z	Total
	2.311	0.567	-0.091	2.381
CHELPG
AIM
ESP

	x	y	z
x	7.455	0.275	0.550
y	0.275	2.997	-0.663
z	0.550	-0.663	2.852

<r²>	248.105
(<r²>)^1/2	15.751

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

using model chemistry: BLYP/STO-3G

States and conformations

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