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	hartrees
Energy at 0K	-616.719249
Energy at 298.15K	-616.726366
Nuclear repulsion energy	210.189981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3166	2.59
2	A'	3098	3081	0.75
3	A'	3038	3021	23.24
4	A'	2970	2954	19.99
5	A'	2948	2932	14.08
6	A'	1648	1639	39.89
7	A'	1474	1466	2.76
8	A'	1435	1427	5.68
9	A'	1394	1387	2.59
10	A'	1367	1360	1.43
11	A'	1327	1319	2.99
12	A'	1106	1100	59.42
13	A'	1043	1037	2.62
14	A'	984	979	0.91
15	A'	836	831	13.28
16	A'	644	641	36.00
17	A'	411	409	2.05
18	A'	347	345	3.51
19	A'	243	242	0.35
20	A"	3037	3020	27.54
21	A"	2969	2952	7.63
22	A"	1461	1453	4.95
23	A"	1255	1248	0.37
24	A"	1084	1078	0.63
25	A"	867	863	35.11
26	A"	784	780	1.26
27	A"	684	680	0.01
28	A"	434	431	3.45
29	A"	252	250	0.00
30	A"	99	98	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	2.174	-1.064	0.000
H2	2.544	-2.100	0.000
H3	2.579	-0.561	0.891
H4	2.579	-0.561	-0.891
C5	0.632	-1.059	0.000
H6	0.252	-1.613	-0.877
H7	0.252	-1.613	0.877
C8	0.602	1.509	0.000
H9	1.690	1.574	0.000
C10	0.000	0.315	0.000
Cl11	-1.787	0.249	0.000
H12	0.041	2.442	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.1004	1.1009	1.1009	1.5422	2.1825	2.1825	3.0150	2.6822	2.5740	4.1725	4.1034
H2	1.1004		1.7789	1.7789	2.1778	2.5021	2.5021	4.0984	3.7723	3.5078	4.9271	5.1859
H3	1.1009	1.7789		1.7828	2.1991	3.1064	2.5539	2.9982	2.4788	2.8660	4.5293	4.0314
H4	1.1009	1.7789	1.7828		2.1991	2.5539	3.1064	2.9982	2.4788	2.8660	4.5293	4.0314
C5	1.5422	2.1778	2.1991	2.1991		1.1047	1.1047	2.5677	2.8377	1.5118	2.7494	3.5501
H6	2.1825	2.5021	3.1064	2.5539	1.1047		1.7544	3.2613	3.6046	2.1328	2.8971	4.1539
H7	2.1825	2.5021	2.5539	3.1064	1.1047	1.7544		3.2613	3.6046	2.1328	2.8971	4.1539
C8	3.0150	4.0984	2.9982	2.9982	2.5677	3.2613	3.2613		1.0901	1.3370	2.7005	1.0884
H9	2.6822	3.7723	2.4788	2.4788	2.8377	3.6046	3.6046	1.0901		2.1074	3.7207	1.8628
C10	2.5740	3.5078	2.8660	2.8660	1.5118	2.1328	2.1328	1.3370	2.1074		1.7882	2.1275
Cl11	4.1725	4.9271	4.5293	4.5293	2.7494	2.8971	2.8971	2.7005	3.7207	1.7882		2.8551
H12	4.1034	5.1859	4.0314	4.0314	3.5501	4.1539	4.1539	1.0884	1.8628	2.1275	2.8551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.984	C1	C5	H7	109.984
C1	C5	C10	114.882	H2	C1	H3	107.827
H2	C1	H4	107.827	H2	C1	C5	109.872
H3	C1	H4	108.124	H3	C1	C5	111.522
H4	C1	C5	111.522	C5	C10	C8	128.567
C5	C10	Cl11	112.578	H6	C5	H7	105.131
H6	C5	C10	108.193	H7	C5	C10	108.193
C8	C10	Cl11	118.855	H9	C8	C10	120.184
H9	C8	H12	117.541	C10	C8	H12	122.275

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)

using model chemistry: BLYP/6-31G(2df,p)

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	C	-0.357
2	H	0.107
3	H	0.114
4	H	0.114
5	C	-0.208
6	H	0.114
7	H	0.114
8	C	-0.344
9	H	0.107
10	C	0.322
11	Cl	-0.196
12	H	0.114

	x	y	z	Total
	1.847	-0.450	0.000	1.901
CHELPG
AIM
ESP

	x	y	z
x	10.404	0.196	0.000
y	0.196	9.217	0.000
z	0.000	0.000	5.622

<r²>	184.304
(<r²>)^1/2	13.576

All results from a given calculation for CH2CClCH2CH3 (1-Butene, 2-chloro-)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)