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	hartrees
Energy at 0K	-616.121698
Energy at 298.15K	-616.131849
Nuclear repulsion energy	230.973760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3317	2995	31.82
2	A	3297	2977	14.47
3	A	3290	2970	18.91
4	A	3270	2953	13.27
5	A	3259	2943	47.78
6	A	3235	2921	4.39
7	A	3198	2887	27.54
8	A	3194	2884	33.25
9	A	3175	2867	22.21
10	A	1664	1502	9.38
11	A	1655	1495	11.66
12	A	1653	1493	2.15
13	A	1645	1486	8.94
14	A	1637	1478	2.65
15	A	1587	1433	11.62
16	A	1585	1432	3.31
17	A	1543	1393	1.13
18	A	1477	1333	3.41
19	A	1450	1310	22.85
20	A	1384	1249	34.13
21	A	1306	1179	14.16
22	A	1237	1117	2.01
23	A	1210	1093	3.22
24	A	1128	1018	13.20
25	A	1120	1011	0.27
26	A	1071	967	10.13
27	A	920	831	8.58
28	A	883	798	20.03
29	A	588	531	61.79
30	A	496	448	4.03
31	A	404	365	7.48
32	A	347	313	2.73
33	A	262	237	0.38
34	A	247	223	0.18
35	A	227	205	1.52
36	A	117	105	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	-1.252	1.541	-0.007
H2	-1.426	1.551	-1.076
H3	-2.195	1.361	0.490
H4	-0.889	2.519	0.291
C5	-0.223	0.492	0.365
H6	-0.098	0.421	1.433
Cl7	-0.960	-1.218	-0.067
C8	1.114	0.653	-0.342
H9	1.436	1.677	-0.162
H10	0.962	0.558	-1.411
C11	2.207	-0.308	0.126
H12	2.381	-0.213	1.193
H13	1.942	-1.336	-0.081
H14	3.139	-0.093	-0.382

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0821	1.0807	1.0855	1.5160	2.1591	2.7750	2.5492	2.6959	2.7998	3.9243	4.2093	4.2994	4.7006
H2	1.0821		1.7544	1.7586	2.1551	3.0551	2.9838	2.7917	3.0064	2.6077	4.2537	4.7696	4.5461	4.9014
H3	1.0807	1.7544		1.7564	2.1585	2.4841	2.9136	3.4843	3.7021	3.7715	4.7215	4.8902	4.9714	5.5973
H4	1.0855	1.7586	1.7564		2.1353	2.5168	3.7553	2.8100	2.5141	3.1894	4.1959	4.3558	4.7978	4.8484
C5	1.5160	2.1551	2.1585	2.1353		1.0774	1.9118	1.5210	2.1055	2.1364	2.5692	2.8221	2.8685	3.4939
H6	2.1591	3.0551	2.4841	2.5168	1.0774		2.3832	2.1620	2.5446	3.0385	2.7483	2.5706	3.0888	3.7473
Cl7	2.7750	2.9838	2.9136	3.7553	1.9118	2.3832		2.8066	3.7588	2.9415	3.3005	3.7099	2.9044	4.2627
C8	2.5492	2.7917	3.4843	2.8100	1.5210	2.1620	2.8066		1.0883	1.0841	1.5286	2.1704	2.1704	2.1590
H9	2.6959	3.0064	3.7021	2.5141	2.1055	2.5446	3.7588	1.0883		1.7430	2.1485	2.5095	3.0561	2.4663
H10	2.7998	2.6077	3.7715	3.1894	2.1364	3.0385	2.9415	1.0841	1.7430		2.1589	3.0638	2.5133	2.4947
C11	3.9243	4.2537	4.7215	4.1959	2.5692	2.7483	3.3005	1.5286	2.1485	2.1589		1.0851	1.0815	1.0837
H12	4.2093	4.7696	4.8902	4.3558	2.8221	2.5706	3.7099	2.1704	2.5095	3.0638	1.0851		1.7541	1.7518
H13	4.2994	4.5461	4.9714	4.7978	2.8685	3.0888	2.9044	2.1704	3.0561	2.5133	1.0815	1.7541		1.7523
H14	4.7006	4.9014	5.5973	4.8484	3.4939	3.7473	4.2627	2.1590	2.4663	2.4947	1.0837	1.7518	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.602	C1	C5	Cl7	107.549
C1	C5	C8	114.150	H2	C1	H3	108.420
H2	C1	H4	108.441	H2	C1	C5	110.991
H3	C1	H4	108.348	H3	C1	C5	111.352
H4	C1	C5	109.207	C5	C8	H9	106.416
C5	C8	H10	109.035	C5	C8	C11	114.809
H6	C5	Cl7	102.106	H6	C5	C8	111.475
Cl7	C5	C8	109.160	C8	C11	H12	111.141
C8	C11	H13	111.357	C8	C11	H14	110.309
H9	C8	H10	106.709	H9	C8	C11	109.219
H10	C8	C11	110.285	H12	C11	H13	108.106
H12	C11	H14	107.743	H13	C11	H14	108.050

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

using model chemistry: HF/6-31G

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	CHELPG
1	C	-0.439	-0.342
2	H	0.183	0.106
3	H	0.189	0.112
4	H	0.167	0.090
5	C	-0.292	0.268
6	H	0.222	0.059
7	Cl	-0.132	-0.344
8	C	-0.295	0.036
9	H	0.170	0.005
10	H	0.185	0.032
11	C	-0.455	-0.146
12	H	0.151	0.030
13	H	0.189	0.047
14	H	0.159	0.046

	x	y	z	Total
	1.356	2.918	0.509	3.257
CHELPG	1.344	2.946	0.538	3.282
AIM
ESP

	x	y	z
x	7.552	0.732	0.124
y	0.732	8.660	0.350
z	0.124	0.350	6.116

<r²>	185.973
(<r²>)^1/2	13.637

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

using model chemistry: HF/6-31G

States and conformations

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