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	hartrees
Energy at 0K	-616.129157
Energy at 298.15K	-616.139258
Nuclear repulsion energy	230.471983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3340	3007	55.07
2	A	3317	2986	21.04
3	A	3309	2979	35.27
4	A	3290	2962	27.11
5	A	3279	2952	69.99
6	A	3260	2935	5.08
7	A	3209	2889	50.66
8	A	3203	2884	38.96
9	A	3193	2875	36.76
10	A	1656	1491	10.21
11	A	1648	1483	14.38
12	A	1646	1482	3.21
13	A	1638	1475	10.94
14	A	1631	1468	2.72
15	A	1576	1419	10.87
16	A	1572	1415	4.42
17	A	1539	1386	1.54
18	A	1463	1317	5.67
19	A	1440	1297	22.31
20	A	1379	1241	27.32
21	A	1302	1173	11.55
22	A	1237	1114	1.57
23	A	1204	1084	3.47
24	A	1121	1009	11.56
25	A	1120	1009	0.99
26	A	1067	961	9.96
27	A	917	826	8.55
28	A	878	791	17.48
29	A	584	525	50.89
30	A	487	439	3.97
31	A	400	360	7.26
32	A	340	306	2.67
33	A	261	235	0.36
34	A	245	221	0.22
35	A	224	202	1.57
36	A	115	104	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	-1.276	1.533	-0.009
H2	-1.450	1.534	-1.077
H3	-2.216	1.342	0.491
H4	-0.925	2.518	0.284
C5	-0.229	0.492	0.369
H6	-0.103	0.426	1.437
Cl7	-0.947	-1.228	-0.068
C8	1.112	0.666	-0.342
H9	1.429	1.691	-0.159
H10	0.960	0.570	-1.410
C11	2.214	-0.294	0.125
H12	2.388	-0.200	1.193
H13	1.951	-1.323	-0.083
H14	3.145	-0.073	-0.383

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0823	1.0811	1.0860	1.5237	2.1655	2.7804	2.5618	2.7140	2.8092	3.9413	4.2270	4.3093	4.7188
H2	1.0823		1.7551	1.7594	2.1605	3.0594	2.9829	2.8028	3.0258	2.6170	4.2674	4.7839	4.5512	4.9174
H3	1.0811	1.7551		1.7582	2.1640	2.4891	2.9191	3.4958	3.7188	3.7808	4.7359	4.9050	4.9786	5.6130
H4	1.0860	1.7594	1.7582		2.1437	2.5258	3.7620	2.8231	2.5347	3.1969	4.2175	4.3804	4.8122	4.8714
C5	1.5237	2.1605	2.1640	2.1437		1.0770	1.9144	1.5277	2.1133	2.1419	2.5778	2.8291	2.8723	3.5032
H6	2.1655	3.0594	2.4891	2.5258	1.0770		2.3899	2.1676	2.5488	3.0430	2.7582	2.5799	3.0966	3.7573
Cl7	2.7804	2.9829	2.9191	3.7620	1.9144	2.3899		2.8111	3.7647	2.9450	3.3015	3.7103	2.8996	4.2639
C8	2.5618	2.8028	3.4958	2.8231	1.5277	2.1676	2.8111		1.0878	1.0836	1.5348	2.1757	2.1742	2.1642
H9	2.7140	3.0258	3.7188	2.5347	2.1133	2.5488	3.7647	1.0878		1.7438	2.1535	2.5144	3.0593	2.4713
H10	2.8092	2.6170	3.7808	3.1969	2.1419	3.0430	2.9450	1.0836	1.7438		2.1629	3.0673	2.5152	2.4987
C11	3.9413	4.2674	4.7359	4.2175	2.5778	2.7582	3.3015	1.5348	2.1535	2.1629		1.0857	1.0818	1.0843
H12	4.2270	4.7839	4.9050	4.3804	2.8291	2.5799	3.7103	2.1757	2.5144	3.0673	1.0857		1.7550	1.7537
H13	4.3093	4.5512	4.9786	4.8122	2.8723	3.0966	2.8996	2.1742	3.0593	2.5152	1.0818	1.7550		1.7544
H14	4.7188	4.9174	5.6130	4.8714	3.5032	3.7573	4.2639	2.1642	2.4713	2.4987	1.0843	1.7537	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.591	C1	C5	Cl7	107.398
C1	C5	C8	114.187	H2	C1	H3	108.441
H2	C1	H4	108.475	H2	C1	C5	110.868
H3	C1	H4	108.448	H3	C1	C5	111.221
H4	C1	C5	109.315	C5	C8	H9	106.581
C5	C8	H10	109.033	C5	C8	C11	114.645
H6	C5	Cl7	102.422	H6	C5	C8	111.469
Cl7	C5	C8	108.991	C8	C11	H12	111.096
C8	C11	H13	111.213	C8	C11	H14	110.261
H9	C8	H10	106.843	H9	C8	C11	109.205
H10	C8	C11	110.196	H12	C11	H13	108.133
H12	C11	H14	107.832	H13	C11	H14	108.184

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

using model chemistry: HF/SDD

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	-0.531
2	H	0.196
3	H	0.211
4	H	0.171
5	C	-0.167
6	H	0.224
7	Cl	-0.202
8	C	-0.238
9	H	0.161
10	H	0.187
11	C	-0.565
12	H	0.165
13	H	0.206
14	H	0.182

	x	y	z	Total
	1.275	2.881	0.493	3.189
CHELPG
AIM
ESP

	x	y	z
x	7.328	0.596	0.143
y	0.596	8.448	0.373
z	0.143	0.373	5.908

<r²>	186.503
(<r²>)^1/2	13.657

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

using model chemistry: HF/SDD

States and conformations

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