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	hartrees
Energy at 0K	-609.907208
Energy at 298.15K	-609.914207
Nuclear repulsion energy	203.754327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3162	0.03
2	A	3464	3091	0.09
3	A	3450	3078	5.44
4	A	3433	3064	0.12
5	A	3392	3027	16.73
6	A	3341	2981	0.67
7	A	3327	2969	0.42
8	A	1856	1656	1.07
9	A	1638	1462	2.32
10	A	1621	1446	1.60
11	A	1578	1408	2.44
12	A	1468	1310	5.64
13	A	1423	1270	27.61
14	A	1395	1245	8.37
15	A	1337	1193	1.62
16	A	1251	1116	1.22
17	A	1203	1074	2.82
18	A	1111	992	6.93
19	A	1094	976	2.44
20	A	1057	943	4.46
21	A	1004	896	19.02
22	A	970	865	11.81
23	A	862	769	2.76
24	A	761	679	12.38
25	A	688	614	7.17
26	A	459	409	2.07
27	A	364	324	0.11
28	A	241	215	2.11
29	A	105	93	2.22
30	A	74	66	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	3.263	-1.345	-0.405
C2	1.440	-0.428	0.198
H3	3.241	0.517	-0.439
C4	2.703	-0.417	-0.236
H5	0.320	0.885	1.526
C6	0.606	0.833	0.458
H7	-1.248	1.831	-0.222
H8	-0.471	0.796	-1.482
C9	-0.695	0.890	-0.403
H10	0.921	-1.378	0.393
H11	1.200	1.735	0.222
Cl12	-1.856	-0.489	0.018

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1278	1.8625	1.0965	4.1667	3.5423	5.5197	4.4365	4.5454	2.4741	3.7596	5.2068
C2	2.1278		2.1315	1.3359	2.1777	1.5341	3.5359	2.8229	2.5799	1.1002	2.1763	3.3010
H3	1.8625	2.1315		1.0971	3.5396	2.8015	4.6828	3.8660	3.9541	3.1092	2.4671	5.2154
C4	1.0965	1.3359	1.0971		3.2373	2.5385	4.5463	3.6193	3.6450	2.1202	2.6649	4.5667
H5	4.1667	2.1777	3.5396	3.2373		1.1064	2.5317	3.1113	2.1800	2.6017	1.7880	2.9828
C6	3.5423	1.5341	2.8015	2.5385	1.1064		2.2129	2.2195	1.5618	2.2349	1.1052	2.8292
H7	5.5197	3.5359	4.6828	4.5463	2.5317	2.2129		1.8060	1.1060	3.9218	2.4901	2.4097
H8	4.4365	2.8229	3.8660	3.6193	3.1113	2.2195	1.8060		1.1056	3.1903	2.5645	2.4120
C9	4.5454	2.5799	3.9541	3.6450	2.1800	1.5618	1.1060	1.1056		2.8968	2.1670	1.8512
H10	2.4741	1.1002	3.1092	2.1202	2.6017	2.2349	3.9218	3.1903	2.8968		3.1304	2.9397
H11	3.7596	2.1763	2.4671	2.6649	1.7880	1.1052	2.4901	2.5645	2.1670	3.1304		3.7849
Cl12	5.2068	3.3010	5.2154	4.5667	2.9828	2.8292	2.4097	2.4120	1.8512	2.9397	3.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.727	H1	C4	H3	116.228
C2	C4	H3	122.045	C2	C6	H5	110.066
C2	C6	C9	112.882	C2	C6	H11	110.024
C4	C2	C6	124.233	C4	C2	H10	120.692
H5	C6	C9	108.373	H5	C6	H11	107.890
C6	C2	H10	115.075	C6	C9	H7	110.943
C6	C9	H8	111.486	C6	C9	Cl12	111.700
H7	C9	H8	109.501	H7	C9	Cl12	106.407
H8	C9	Cl12	106.585	C9	C6	H11	107.446

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

using model chemistry: B3LYP/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	0.080
2	C	-0.072
3	H	0.074
4	C	-0.161
5	H	0.092
6	C	-0.132
7	H	0.106
8	H	0.107
9	C	-0.095
10	H	0.085
11	H	0.086
12	Cl	-0.170

	x	y	z	Total
	1.493	1.695	-0.346	2.285
CHELPG
AIM
ESP

	x	y	z
x	5.669	0.451	-0.902
y	0.451	4.044	-0.155
z	-0.902	-0.155	2.325

<r²>	202.537
(<r²>)^1/2	14.232

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

using model chemistry: B3LYP/STO-3G

States and conformations

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