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	hartrees
Energy at 0K	-613.646165
Energy at 298.15K	-613.653177
Nuclear repulsion energy	206.729397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3170	1.13
2	A'	3100	3082	1.45
3	A'	3048	3031	20.45
4	A'	2984	2968	17.80
5	A'	2976	2959	6.47
6	A'	1670	1661	39.55
7	A'	1536	1527	4.91
8	A'	1499	1491	13.64
9	A'	1440	1432	2.46
10	A'	1421	1413	7.14
11	A'	1346	1339	2.27
12	A'	1120	1114	81.77
13	A'	1070	1064	2.42
14	A'	969	963	0.23
15	A'	825	820	10.87
16	A'	605	602	41.06
17	A'	393	391	7.36
18	A'	328	326	4.55
19	A'	230	229	0.84
20	A"	3050	3033	27.87
21	A"	2997	2981	3.59
22	A"	1530	1521	7.72
23	A"	1300	1293	0.02
24	A"	1120	1114	0.98
25	A"	888	883	57.74
26	A"	811	806	1.97
27	A"	678	674	0.45
28	A"	407	405	6.94
29	A"	239	238	0.06
30	A"	89	89	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	2.348	-0.707	0.000
H2	2.875	-1.675	0.000
H3	2.654	-0.144	0.896
H4	2.654	-0.144	-0.896
C5	0.811	-0.953	0.000
H6	0.526	-1.548	-0.886
H7	0.526	-1.548	0.886
C8	0.378	1.600	0.000
H9	1.439	1.856	0.000
C10	0.000	0.323	0.000
Cl11	-1.856	-0.046	0.000
H12	-0.339	2.420	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.1018	1.1018	1.1018	1.5562	2.1938	2.1938	3.0341	2.7194	2.5638	4.2557	4.1227
H2	1.1018		1.7872	1.7872	2.1866	2.5144	2.5144	4.1186	3.8114	3.5010	5.0038	5.2053
H3	1.1018	1.7872		1.7925	2.2032	3.1110	2.5498	3.0047	2.5059	2.8400	4.5996	4.0417
H4	1.1018	1.7872	1.7925		2.2032	2.5498	3.1110	3.0047	2.5059	2.8400	4.5996	4.0417
C5	1.5562	2.1866	2.2032	2.2032		1.1049	1.1049	2.5899	2.8784	1.5118	2.8172	3.5636
H6	2.1938	2.5144	3.1110	2.5498	1.1049		1.7723	3.2740	3.6342	2.1357	2.9518	4.1566
H7	2.1938	2.5144	2.5498	3.1110	1.1049	1.7723		3.2740	3.6342	2.1357	2.9518	4.1566
C8	3.0341	4.1186	3.0047	3.0047	2.5899	3.2740	3.2740		1.0919	1.3323	2.7754	1.0887
H9	2.7194	3.8114	2.5059	2.5059	2.8784	3.6342	3.6342	1.0919		2.1030	3.8053	1.8654
C10	2.5638	3.5010	2.8400	2.8400	1.5118	2.1357	2.1357	1.3323	2.1030		1.8926	2.1244
Cl11	4.2557	5.0038	4.5996	4.5996	2.8172	2.9518	2.9518	2.7754	3.8053	1.8926		2.8959
H12	4.1227	5.2053	4.0417	4.0417	3.5636	4.1566	4.1566	1.0887	1.8654	2.1244	2.8959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.892	C1	C5	H7	109.892
C1	C5	C10	113.360	H2	C1	H3	108.394
H2	C1	H4	108.394	H2	C1	C5	109.512
H3	C1	H4	108.863	H3	C1	C5	110.805
H4	C1	C5	110.805	C5	C10	C8	131.077
C5	C10	Cl11	111.199	H6	C5	H7	106.650
H6	C5	C10	108.405	H7	C5	C10	108.405
C8	C10	Cl11	117.724	H9	C8	C10	120.014
H9	C8	H12	117.621	C10	C8	H12	122.365

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

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	C	-0.528
2	H	0.190
3	H	0.189
4	H	0.189
5	C	-0.388
6	H	0.217
7	H	0.217
8	C	-0.339
9	H	0.194
10	C	-0.135
11	Cl	-0.010
12	H	0.204

	x	y	z	Total
	2.570	0.038	0.000	2.570
CHELPG
AIM
ESP

<r²>	190.081
(<r²>)^1/2	13.787

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

using model chemistry: BLYP/3-21G

States and conformations

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