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	hartrees
Energy at 0K	-613.643025
Energy at 298.15K	-613.649900
Nuclear repulsion energy	195.912436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3163	4.68
2	A	3102	3085	4.41
3	A	3051	3035	29.10
4	A	3040	3023	34.34
5	A	3005	2989	6.39
6	A	2979	2962	25.97
7	A	2963	2946	20.15
8	A	1636	1627	27.61
9	A	1536	1527	4.95
10	A	1528	1520	7.32
11	A	1508	1500	5.00
12	A	1423	1415	2.01
13	A	1339	1331	1.75
14	A	1309	1302	0.59
15	A	1295	1288	15.85
16	A	1224	1218	25.43
17	A	1113	1107	4.73
18	A	1087	1081	1.84
19	A	973	968	4.97
20	A	939	934	55.12
21	A	883	879	1.05
22	A	809	805	17.54
23	A	761	757	10.07
24	A	695	691	51.96
25	A	425	423	2.34
26	A	354	352	8.30
27	A	276	275	0.33
28	A	193	192	0.22
29	A	153	152	0.34
30	A	96	96	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	0.285	-0.759	1.159
C2	0.425	0.039	0.424
H3	-0.618	1.271	-1.030
Cl4	-2.328	-0.207	-0.016
C5	-0.616	0.491	-0.274
H6	1.845	1.406	-0.475
H7	2.219	0.941	1.204
C8	1.845	0.562	0.235
H9	3.829	-0.174	-0.378
H10	2.816	-1.412	0.422
H11	2.466	-0.929	-1.263
C12	2.802	-0.562	-0.280

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0939	3.1194	2.9174	2.1041	3.1294	2.5752	2.2432	3.9070	2.7151	3.2630	2.9058
C2	1.0939		2.1728	2.7980	1.3319	2.1670	2.1544	1.5252	3.5042	2.7966	2.8191	2.5511
H3	3.1194	2.1728		2.4769	1.0866	2.5289	3.6267	2.8584	4.7217	4.5934	3.7952	3.9521
Cl4	2.9174	2.7980	2.4769		1.8666	4.4973	4.8454	4.2501	6.1675	5.3006	5.0051	5.1485
C5	2.1041	1.3319	1.0866	1.8666		2.6334	3.2284	2.5136	4.4957	3.9850	3.5341	3.5762
H6	3.1294	2.1670	2.5289	4.4973	2.6334		1.7821	1.1032	2.5384	3.1127	2.5414	2.1971
H7	2.5752	2.1544	3.6267	4.8454	3.2284	1.7821		1.1060	2.5171	2.5495	3.1047	2.1906
C8	2.2432	1.5252	2.8584	4.2501	2.5136	1.1032	1.1060		2.2031	2.2073	2.2019	1.5630
H9	3.9070	3.5042	4.7217	6.1675	4.4957	2.5384	2.5171	2.2031		1.7888	1.7923	1.1025
H10	2.7151	2.7966	4.5934	5.3006	3.9850	3.1127	2.5495	2.2073	1.7888		1.7874	1.1028
H11	3.2630	2.8191	3.7952	5.0051	3.5341	2.5414	3.1047	2.2019	1.7923	1.7874		1.1014
C12	2.9058	2.5511	3.9521	5.1485	3.5762	2.1971	2.1906	1.5630	1.1025	1.1028	1.1014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	120.001	H1	C2	C8	116.892
C2	C5	H3	127.607	C2	C5	Cl4	121.138
C2	C8	H6	110.033	C2	C8	H7	108.885
C2	C8	C12	111.391	H3	C5	Cl4	111.254
C5	C2	C8	123.094	H6	C8	H7	107.537
H6	C8	C12	109.781	H7	C8	C12	109.124
C8	C12	H9	110.294	C8	C12	H10	110.603
C8	C12	H11	110.265	H9	C12	H10	108.420
H9	C12	H11	108.828	H10	C12	H11	108.373

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

using model chemistry: BLYP/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	0.197
2	C	-0.090
3	H	0.223
4	Cl	0.004
5	C	-0.357
6	H	0.188
7	H	0.199
8	C	-0.405
9	H	0.182
10	H	0.181
11	H	0.190
12	C	-0.512

	x	y	z	Total
	2.635	0.591	-0.094	2.702
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>	247.025
(<r²>)^1/2	15.717

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

using model chemistry: BLYP/3-21G

States and conformations

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