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	hartrees
Energy at 0K	-617.938240
Energy at 298.15K	-617.947919
Nuclear repulsion energy	230.500301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3038	19.54
2	A	3048	3031	21.66
3	A	3030	3013	31.98
4	A	3026	3010	27.48
5	A	3002	2985	11.19
6	A	2981	2964	4.66
7	A	2966	2949	20.25
8	A	2962	2946	25.22
9	A	2935	2919	20.54
10	A	1471	1463	3.78
11	A	1462	1454	5.91
12	A	1460	1452	0.46
13	A	1448	1440	4.65
14	A	1433	1425	0.35
15	A	1376	1368	1.93
16	A	1373	1366	2.30
17	A	1349	1341	0.37
18	A	1291	1284	8.87
19	A	1280	1272	11.90
20	A	1220	1213	18.40
21	A	1141	1134	9.91
22	A	1090	1084	3.19
23	A	1059	1053	2.61
24	A	998	992	0.93
25	A	977	971	6.85
26	A	942	937	7.48
27	A	817	812	7.10
28	A	774	769	12.13
29	A	567	564	27.89
30	A	444	441	1.46
31	A	370	368	3.43
32	A	312	310	1.66
33	A	240	239	0.15
34	A	224	223	0.08
35	A	206	205	1.31
36	A	112	111	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.321	1.498	-0.007
H2	-1.494	1.519	-1.094
H3	-2.276	1.284	0.493
H4	-0.980	2.499	0.309
C5	-0.257	0.460	0.359
H6	-0.125	0.407	1.450
Cl7	-0.911	-1.233	-0.070
C8	1.096	0.689	-0.332
H9	1.380	1.737	-0.118
H10	0.954	0.622	-1.424
C11	2.228	-0.252	0.122
H12	2.401	-0.172	1.208
H13	1.987	-1.300	-0.106
H14	3.170	0.002	-0.387

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1005	1.0988	1.1034	1.5316	2.1780	2.7628	2.5701	2.7144	2.8201	3.9592	4.2567	4.3337	4.7496
H2	1.1005		1.7840	1.7862	2.1829	3.0954	2.9943	2.8251	3.0433	2.6285	4.2975	4.8301	4.5871	4.9560
H3	1.0988	1.7840		1.7856	2.1853	2.5125	2.9185	3.5226	3.7347	3.8140	4.7732	4.9506	5.0208	5.6643
H4	1.1034	1.7862	1.7856		2.1644	2.5316	3.7521	2.8283	2.5171	3.2044	4.2301	4.4016	4.8380	4.8937
C5	1.5316	2.1829	2.1853	2.1644		1.0999	1.8651	1.5368	2.1307	2.1615	2.5954	2.8606	2.8888	3.5373
H6	2.1780	3.0954	2.5125	2.5316	1.0999		2.3702	2.1790	2.5486	3.0774	2.7811	2.6030	3.1295	3.7948
Cl7	2.7628	2.9943	2.9185	3.7521	1.8651	2.3702		2.7921	3.7519	2.9589	3.2948	3.7056	2.8990	4.2764
C8	2.5701	2.8251	3.5226	2.8283	1.5368	2.1790	2.7921		1.1064	1.1031	1.5400	2.1942	2.1909	2.1856
H9	2.7144	3.0433	3.7347	2.5171	2.1307	2.5486	3.7519	1.1064		1.7691	2.1751	2.5385	3.0968	2.5074
H10	2.8201	2.6285	3.8140	3.2044	2.1615	3.0774	2.9589	1.1031	1.7691		2.1853	3.1064	2.5489	2.5243
C11	3.9592	4.2975	4.7732	4.2301	2.5954	2.7811	3.2948	1.5400	2.1751	2.1853		1.1025	1.0995	1.1008
H12	4.2567	4.8301	4.9506	4.4016	2.8606	2.6030	3.7056	2.1942	2.5385	3.1064	1.1025		1.7805	1.7793
H13	4.3337	4.5871	5.0208	4.8380	2.8888	3.1295	2.8990	2.1909	3.0968	2.5489	1.0995	1.7805		1.7819
H14	4.7496	4.9560	5.6643	4.8937	3.5373	3.7948	4.2764	2.1856	2.5074	2.5243	1.1008	1.7793	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.651	C1	C5	Cl7	108.460
C1	C5	C8	113.777	H2	C1	H3	108.427
H2	C1	H4	108.287	H2	C1	C5	111.003
H3	C1	H4	108.352	H3	C1	C5	111.305
H4	C1	C5	109.379	C5	C8	H9	106.287
C5	C8	H10	108.811	C5	C8	C11	115.030
H6	C5	Cl7	103.095	H6	C5	C8	110.360
Cl7	C5	C8	109.946	C8	C11	H12	111.192
C8	C11	H13	111.111	C8	C11	H14	110.612
H9	C8	H10	106.386	H9	C8	C11	109.457
H10	C8	C11	110.450	H12	C11	H13	107.916
H12	C11	H14	107.710	H13	C11	H14	108.163

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 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	-0.347
2	H	0.120
3	H	0.120
4	H	0.106
5	C	0.075
6	H	0.106
7	Cl	-0.226
8	C	-0.119
9	H	0.087
10	H	0.099
11	C	-0.352
12	H	0.100
13	H	0.130
14	H	0.099

	x	y	z	Total
	0.871	2.070	0.348	2.273
CHELPG
AIM
ESP

	x	y	z
x	9.258	0.237	0.033
y	0.237	9.425	0.136
z	0.033	0.136	7.202

<r²>	185.921
(<r²>)^1/2	13.635

All results from a given calculation for CH3CHClCH2CH3 (Butane, 2-chloro-)

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

States and conformations

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)