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	hartrees
Energy at 0K	-42.950761
Energy at 298.15K	-42.960486
Nuclear repulsion energy	103.673052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3033	46.08
2	A	3133	3025	46.39
3	A	3119	3012	51.79
4	A	3110	3004	53.37
5	A	3101	2994	3.05
6	A	3079	2973	4.66
7	A	3046	2941	24.17
8	A	3045	2940	49.59
9	A	3029	2925	28.24
10	A	1507	1455	7.32
11	A	1498	1447	11.39
12	A	1496	1445	1.28
13	A	1485	1434	7.96
14	A	1472	1421	1.13
15	A	1414	1366	1.00
16	A	1412	1364	8.52
17	A	1386	1338	0.32
18	A	1313	1268	20.25
19	A	1302	1257	6.20
20	A	1244	1201	19.65
21	A	1167	1127	8.44
22	A	1120	1082	2.18
23	A	1083	1046	4.99
24	A	1028	993	2.08
25	A	994	959	11.83
26	A	959	927	8.83
27	A	841	813	9.72
28	A	774	748	16.48
29	A	594	573	28.47
30	A	446	431	1.60
31	A	373	360	2.79
32	A	316	305	1.35
33	A	246	237	0.23
34	A	227	219	0.12
35	A	209	202	1.13
36	A	110	106	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.768	-0.846	0.004
H2	1.933	-0.850	-1.087
H3	2.643	-0.386	0.489
H4	1.686	-1.894	0.349
C5	0.474	-0.092	0.356
H6	0.332	-0.046	1.446
Cl7	0.685	1.689	-0.139
C8	-0.777	-0.681	-0.330
H9	-0.789	-1.762	-0.087
H10	-0.655	-0.601	-1.424
C11	-2.112	-0.041	0.118
H12	-2.249	-0.133	1.211
H13	-2.144	1.030	-0.140
H14	-2.965	-0.540	-0.373

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1028	1.1012	1.1061	1.5390	2.1875	2.7605	2.5726	2.7175	2.8238	3.9649	4.2551	4.3414	4.7585
H2	1.1028		1.7898	1.7917	2.1870	3.1024	2.9834	2.8186	3.0388	2.6217	4.2972	4.8249	4.5880	4.9591
H3	1.1012	1.7898		1.7918	2.1933	2.5249	2.9212	3.5293	3.7420	3.8192	4.7823	4.9518	5.0316	5.6765
H4	1.1061	1.7917	1.7918		2.1719	2.5407	3.7519	2.8285	2.5164	3.2091	4.2326	4.3967	4.8435	4.8982
C5	1.5390	2.1870	2.1933	2.1719		1.1007	1.8604	1.5430	2.1394	2.1680	2.5973	2.8544	2.8909	3.5438
H6	2.1875	3.1024	2.5249	2.5407	1.1007		2.3763	2.1877	2.5594	3.0853	2.7814	2.5930	3.1308	3.7980
Cl7	2.7605	2.9834	2.9212	3.7519	1.8604	2.3763		2.7908	3.7523	2.9474	3.2988	3.7083	2.9046	4.2829
C8	2.5726	2.8186	3.5293	2.8285	1.5430	2.1877	2.7908		1.1079	1.1041	1.5466	2.2000	2.1980	2.1931
H9	2.7175	3.0388	3.7420	2.5164	2.1394	2.5594	3.7523	1.1079		1.7757	2.1806	2.5437	3.1038	2.5126
H10	2.8238	2.6217	3.8192	3.2091	2.1680	3.0853	2.9474	1.1041	1.7757		2.1940	3.1147	2.5541	2.5382
C11	3.9649	4.2972	4.7823	4.2326	2.5973	2.7814	3.2988	1.5466	2.1806	2.1940		1.1052	1.1021	1.1036
H12	4.2551	4.8249	4.9518	4.3967	2.8544	2.5930	3.7083	2.2000	2.5437	3.1147	1.1052		1.7858	1.7857
H13	4.3414	4.5880	5.0316	4.8435	2.8909	3.1308	2.9046	2.1980	3.1038	2.5541	1.1021	1.7858		1.7868
H14	4.7585	4.9591	5.6765	4.8982	3.5438	3.7980	4.2829	2.1931	2.5126	2.5382	1.1036	1.7857	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.834	C1	C5	Cl7	108.224
C1	C5	C8	113.175	H2	C1	H3	108.596
H2	C1	H4	108.413	H2	C1	C5	110.674
H3	C1	H4	108.530	H3	C1	C5	111.266
H4	C1	C5	109.291	C5	C8	H9	106.465
C5	C8	H10	108.847	C5	C8	C11	114.420
H6	C5	Cl7	103.766	H6	C5	C8	110.574
Cl7	C5	C8	109.820	C8	C11	H12	111.019
C8	C11	H13	111.044	C8	C11	H14	110.568
H9	C8	H10	106.797	H9	C8	C11	109.351
H10	C8	C11	110.614	H12	C11	H13	108.002
H12	C11	H14	107.883	H13	C11	H14	108.203

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

using model chemistry: B3LYP/CEP-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	-0.386
2	H	0.156
3	H	0.197
4	H	0.133
5	C	-0.192
6	H	0.188
7	Cl	-0.204
8	C	-0.198
9	H	0.115
10	H	0.155
11	C	-0.430
12	H	0.132
13	H	0.160
14	H	0.173

	x	y	z	Total
	-0.364	-2.423	0.450	2.491
CHELPG
AIM
ESP

	x	y	z
x	8.407	0.061	-0.092
y	0.061	9.003	-0.383
z	-0.092	-0.383	6.392

<r²>	137.059
(<r²>)^1/2	11.707

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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