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	hartrees
Energy at 0K	-610.988129
Energy at 298.15K	-610.997483
Nuclear repulsion energy	227.205493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3388	3135	0.64
2	A	3384	3131	0.88
3	A	3377	3124	3.06
4	A	3369	3117	0.57
5	A	3334	3084	1.05
6	A	3263	3019	2.99
7	A	3228	2987	2.91
8	A	3216	2975	2.39
9	A	3212	2972	0.46
10	A	1647	1524	3.33
11	A	1637	1514	4.19
12	A	1630	1508	2.44
13	A	1621	1500	3.03
14	A	1606	1485	0.27
15	A	1524	1410	0.41
16	A	1515	1401	0.62
17	A	1460	1351	0.55
18	A	1379	1276	16.42
19	A	1372	1270	9.70
20	A	1312	1214	17.01
21	A	1224	1133	7.47
22	A	1158	1071	5.24
23	A	1136	1051	4.60
24	A	1070	990	4.09
25	A	1054	976	6.67
26	A	1016	940	8.72
27	A	886	820	7.76
28	A	840	777	10.36
29	A	663	613	8.96
30	A	449	415	0.99
31	A	376	348	1.44
32	A	305	282	1.56
33	A	232	214	0.19
34	A	211	195	0.03
35	A	191	177	1.33
36	A	107	99	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.385	1.501	-0.013
H2	-1.551	1.506	-1.109
H3	-2.339	1.254	0.494
H4	-1.063	2.515	0.305
C5	-0.275	0.462	0.373
H6	-0.140	0.435	1.481
Cl7	-0.882	-1.272	-0.073
C8	1.105	0.741	-0.336
H9	1.388	1.793	-0.100
H10	0.965	0.670	-1.437
C11	2.246	-0.229	0.125
H12	2.435	-0.124	1.212
H13	1.961	-1.279	-0.084
H14	3.184	0.001	-0.419

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1081	1.1081	1.1104	1.5689	2.2182	2.8187	2.6237	2.7896	2.8702	4.0243	4.3281	4.3505	4.8259
H2	1.1081		1.8038	1.8040	2.2166	3.1378	3.0390	2.8698	3.1200	2.6707	4.3525	4.8914	4.5971	5.0154
H3	1.1081	1.8038		1.8037	2.2148	2.5463	2.9713	3.5801	3.8122	3.8710	4.8332	5.0206	5.0242	5.7366
H4	1.1104	1.8040	1.8037		2.1996	2.5615	3.8096	2.8730	2.5861	3.2471	4.3016	4.4738	4.8664	4.9871
C5	1.5689	2.2166	2.2148	2.1996		1.1167	1.8907	1.5765	2.1814	2.2033	2.6252	2.8962	2.8700	3.5778
H6	2.2182	3.1378	2.5463	2.5615	1.1167		2.4245	2.2244	2.5846	3.1290	2.8236	2.6483	3.1305	3.8532
Cl7	2.8187	3.0390	2.9713	3.8096	1.8907	2.4245		2.8412	3.8139	3.0071	3.3031	3.7377	2.8427	4.2745
C8	2.6237	2.8698	3.5801	2.8730	1.5765	2.2244	2.8412		1.1141	1.1118	1.5667	2.2165	2.2083	2.2078
H9	2.7896	3.1200	3.8122	2.5861	2.1814	2.5846	3.8139	1.1141		1.7960	2.2078	2.5480	3.1249	2.5569
H10	2.8702	2.6707	3.8710	3.2471	2.2033	3.1290	3.0071	1.1118	1.7960		2.2109	3.1318	2.5730	2.5312
C11	4.0243	4.3525	4.8332	4.3016	2.6252	2.8236	3.3031	1.5667	2.2078	2.2109		1.1086	1.1080	1.1084
H12	4.3281	4.8914	5.0206	4.4738	2.8962	2.6483	3.7377	2.2165	2.5480	3.1318	1.1086		1.7999	1.7995
H13	4.3505	4.5971	5.0242	4.8664	2.8700	3.1305	2.8427	2.2083	3.1249	2.5730	1.1080	1.7999		1.8019
H14	4.8259	5.0154	5.7366	4.9871	3.5778	3.8532	4.2745	2.2078	2.5569	2.5312	1.1084	1.7995	1.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.238	C1	C5	Cl7	108.769
C1	C5	C8	113.052	H2	C1	H3	108.958
H2	C1	H4	108.816	H2	C1	C5	110.612
H3	C1	H4	108.785	H3	C1	C5	110.468
H4	C1	C5	109.162	C5	C8	H9	107.087
C5	C8	H10	108.862	C5	C8	C11	113.275
H6	C5	Cl7	104.491	H6	C5	C8	110.202
Cl7	C5	C8	109.729	C8	C11	H12	110.727
C8	C11	H13	110.121	C8	C11	H14	110.060
H9	C8	H10	107.585	H9	C8	C11	109.733
H10	C8	C11	110.105	H12	C11	H13	108.588
H12	C11	H14	108.521	H13	C11	H14	108.773

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

using model chemistry: BLYP/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	C	-0.210
2	H	0.086
3	H	0.088
4	H	0.081
5	C	-0.010
6	H	0.096
7	Cl	-0.184
8	C	-0.122
9	H	0.076
10	H	0.081
11	C	-0.213
12	H	0.072
13	H	0.085
14	H	0.075

	x	y	z	Total
	0.855	2.263	0.394	2.451
CHELPG
AIM
ESP

	x	y	z
x	4.160	0.362	0.064
y	0.362	4.939	0.253
z	0.064	0.253	3.257

<r²>	188.469
(<r²>)^1/2	13.728

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

using model chemistry: BLYP/STO-3G

States and conformations

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