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	hartrees
Energy at 0K	-616.448466
Energy at 298.15K	-616.455617
Nuclear repulsion energy	205.798145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3114	20.50
2	A	3080	3048	10.59
3	A	3080	3048	6.77
4	A	3059	3027	15.03
5	A	3021	2989	30.34
6	A	2993	2961	7.58
7	A	2954	2923	18.79
8	A	1669	1652	7.61
9	A	1444	1429	3.54
10	A	1432	1417	15.82
11	A	1413	1398	3.72
12	A	1322	1309	0.77
13	A	1301	1287	31.16
14	A	1284	1271	10.05
15	A	1235	1222	0.09
16	A	1162	1150	0.26
17	A	1109	1097	3.66
18	A	1012	1002	3.98
19	A	996	986	20.24
20	A	977	967	5.50
21	A	895	886	44.06
22	A	879	870	18.77
23	A	801	793	6.46
24	A	648	641	13.51
25	A	644	637	31.31
26	A	442	438	2.37
27	A	346	343	0.58
28	A	241	238	1.90
29	A	119	118	2.00
30	A	74	73	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	3.273	-1.305	-0.409
C2	1.439	-0.424	0.205
H3	3.213	0.555	-0.449
C4	2.700	-0.390	-0.241
H5	0.295	0.835	1.523
C6	0.589	0.790	0.458
H7	-1.218	1.799	-0.231
H8	-0.451	0.748	-1.463
C9	-0.677	0.859	-0.394
H10	0.963	-1.391	0.403
H11	1.172	1.706	0.251
Cl12	-1.856	-0.468	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1255	1.8616	1.0930	4.1450	3.5134	5.4624	4.3813	4.5034	2.4506	3.7303	5.2138
C2	2.1255		2.1293	1.3377	2.1519	1.5030	3.4913	2.7795	2.5450	1.0966	2.1468	3.3005
H3	1.8616	2.1293		1.0955	3.5329	2.7863	4.6074	3.8066	3.9017	3.0952	2.4454	5.1916
C4	1.0930	1.3377	1.0955		3.2237	2.5168	4.4877	3.5660	3.6029	2.1059	2.6396	4.5632
H5	4.1450	2.1519	3.5329	3.2237		1.1051	2.5084	3.0785	2.1491	2.5801	1.7733	2.9337
C6	3.5134	1.5030	2.7863	2.5168	1.1051		2.1816	2.1851	1.5276	2.2136	1.1054	2.7855
H7	5.4624	3.4913	4.6074	4.4877	2.5084	2.1816		1.7919	1.0977	3.9164	2.4395	2.3681
H8	4.3813	2.7795	3.8066	3.5660	3.0785	2.1851	1.7919		1.0977	3.1717	2.5469	2.3726
C9	4.5034	2.5450	3.9017	3.6029	2.1491	1.5276	1.0977	1.0977		2.8958	2.1331	1.8210
H10	2.4506	1.0966	3.0952	2.1059	2.5801	2.2136	3.9164	3.1717	2.8958		3.1081	2.9916
H11	3.7303	2.1468	2.4454	2.6396	1.7733	1.1054	2.4395	2.5469	2.1331	3.1081		3.7350
Cl12	5.2138	3.3005	5.1916	4.5632	2.9337	2.7855	2.3681	2.3726	1.8210	2.9916	3.7350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.636	H1	C4	H3	116.560
C2	C4	H3	121.803	C2	C6	H5	110.263
C2	C6	C9	114.236	C2	C6	H11	109.842
C4	C2	C6	124.649	C4	C2	H10	119.468
H5	C6	C9	108.368	H5	C6	H11	106.687
C6	C2	H10	115.883	C6	C9	H7	111.349
C6	C9	H8	111.632	C6	C9	Cl12	112.283
H7	C9	H8	109.415	H7	C9	Cl12	105.772
H8	C9	Cl12	106.089	C9	C6	H11	107.130

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)

using model chemistry: PBEPBE/6-311G*

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	0.211
2	C	-0.135
3	H	0.199
4	C	-0.422
5	H	0.247
6	C	-0.482
7	H	0.267
8	H	0.270
9	C	-0.500
10	H	0.214
11	H	0.226
12	Cl	-0.093

	x	y	z	Total
	1.435	1.502	-0.256	2.093
CHELPG
AIM
ESP

	x	y	z
x	11.209	0.477	-0.966
y	0.477	8.018	-0.188
z	-0.966	-0.188	5.922

<r²>	202.212
(<r²>)^1/2	14.220

All results from a given calculation for CH2CHCH2CH2Cl (1-Butene, 4-chloro-)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)