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	hartrees
Energy at 0K	-618.069514
Energy at 298.15K	-618.079374
Nuclear repulsion energy	232.201104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3022	19.73
2	A	3137	3014	22.35
3	A	3122	2999	29.72
4	A	3116	2994	31.95
5	A	3095	2974	10.16
6	A	3073	2953	4.17
7	A	3048	2929	9.69
8	A	3048	2929	35.85
9	A	3027	2908	19.07
10	A	1522	1462	5.32
11	A	1512	1453	7.94
12	A	1511	1452	0.92
13	A	1501	1442	5.74
14	A	1488	1429	0.51
15	A	1430	1374	4.85
16	A	1426	1371	3.14
17	A	1405	1350	0.27
18	A	1334	1281	10.28
19	A	1326	1274	13.25
20	A	1269	1220	17.64
21	A	1183	1137	8.40
22	A	1131	1087	2.95
23	A	1100	1057	3.64
24	A	1037	997	1.43
25	A	1010	971	9.13
26	A	975	937	7.45
27	A	851	817	8.73
28	A	801	769	12.49
29	A	599	576	29.41
30	A	460	442	1.49
31	A	387	372	3.17
32	A	325	313	1.61
33	A	252	242	0.20
34	A	233	224	0.07
35	A	215	207	1.32
36	A	115	111	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	1.484	-0.009
H2	-1.488	1.500	-1.089
H3	-2.266	1.274	0.488
H4	-0.977	2.479	0.301
C5	-0.259	0.451	0.358
H6	-0.128	0.409	1.443
Cl7	-0.900	-1.226	-0.069
C8	1.086	0.689	-0.325
H9	1.366	1.729	-0.104
H10	0.946	0.630	-1.411
C11	2.212	-0.246	0.119
H12	2.381	-0.179	1.199
H13	1.978	-1.287	-0.121
H14	3.150	0.015	-0.382

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0938	1.0922	1.0962	1.5225	2.1624	2.7422	2.5504	2.6950	2.7949	3.9317	4.2299	4.3062	4.7161
H2	1.0938		1.7733	1.7756	2.1687	3.0743	2.9694	2.8048	3.0274	2.6041	4.2657	4.7979	4.5517	4.9205
H3	1.0922	1.7733		1.7745	2.1724	2.4962	2.9024	3.4988	3.7078	3.7862	4.7433	4.9201	4.9940	5.6276
H4	1.0962	1.7756	1.7745		2.1517	2.5120	3.7241	2.8025	2.4932	3.1700	4.1988	4.3753	4.8055	4.8547
C5	1.5225	2.1687	2.1724	2.1517		1.0936	1.8453	1.5280	2.1185	2.1480	2.5791	2.8417	2.8735	3.5156
H6	2.1624	3.0743	2.4962	2.5120	1.0936		2.3565	2.1633	2.5235	3.0573	2.7674	2.5882	3.1234	3.7719
Cl7	2.7422	2.9694	2.9024	3.7241	1.8453	2.3565		2.7710	3.7237	2.9413	3.2679	3.6699	2.8794	4.2468
C8	2.5504	2.8048	3.4988	2.8025	1.5280	2.1633	2.7710		1.0992	1.0966	1.5293	2.1800	2.1775	2.1714
H9	2.6950	3.0274	3.7078	2.4932	2.1185	2.5235	3.7237	1.0992		1.7587	2.1603	2.5235	3.0773	2.4895
H10	2.7949	2.6041	3.7862	3.1700	2.1480	3.0573	2.9413	1.0966	1.7587		2.1706	3.0867	2.5310	2.5092
C11	3.9317	4.2657	4.7433	4.1988	2.5791	2.7674	3.2679	1.5293	2.1603	2.1706		1.0958	1.0929	1.0942
H12	4.2299	4.7979	4.9201	4.3753	2.8417	2.5882	3.6699	2.1800	2.5235	3.0867	1.0958		1.7696	1.7685
H13	4.3062	4.5517	4.9940	4.8055	2.8735	3.1234	2.8794	2.1775	3.0773	2.5310	1.0929	1.7696		1.7702
H14	4.7161	4.9205	5.6276	4.8547	3.5156	3.7719	4.2468	2.1714	2.4895	2.5092	1.0942	1.7685	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.423	C1	C5	Cl7	108.648
C1	C5	C8	113.453	H2	C1	H3	108.419
H2	C1	H4	108.338	H2	C1	C5	110.908
H3	C1	H4	108.354	H3	C1	C5	111.308
H4	C1	C5	109.428	C5	C8	H9	106.335
C5	C8	H10	108.739	C5	C8	C11	115.042
H6	C5	Cl7	103.641	H6	C5	C8	110.109
Cl7	C5	C8	110.107	C8	C11	H12	111.213
C8	C11	H13	111.187	C8	C11	H14	110.622
H9	C8	H10	106.438	H9	C8	C11	109.455
H10	C8	C11	110.418	H12	C11	H13	107.899
H12	C11	H14	107.708	H13	C11	H14	108.068

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

using model chemistry: B3LYP/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
1	C	-0.303
2	H	0.126
3	H	0.126
4	H	0.112
5	C	-0.163
6	H	0.144
7	Cl	-0.118
8	C	-0.162
9	H	0.104
10	H	0.115
11	C	-0.322
12	H	0.103
13	H	0.132
14	H	0.105

	x	y	z	Total
	0.885	2.118	0.371	2.326
CHELPG
AIM
ESP

	x	y	z
x	8.396	0.331	0.046
y	0.331	8.816	0.206
z	0.046	0.206	6.658

<r²>	183.518
(<r²>)^1/2	13.547

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

using model chemistry: B3LYP/6-31G**

States and conformations

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