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	hartrees
Energy at 0K	-617.736803
Energy at 298.15K	-617.746709
HF Energy	-617.736803
Nuclear repulsion energy	233.804008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3025	15.99
2	A	3157	3015	20.31
3	A	3146	3004	24.03
4	A	3142	3000	27.93
5	A	3111	2970	13.94
6	A	3093	2953	1.44
7	A	3064	2925	17.15
8	A	3063	2924	32.71
9	A	3047	2909	19.70
10	A	1508	1440	8.27
11	A	1499	1432	14.87
12	A	1497	1429	0.61
13	A	1488	1421	10.60
14	A	1474	1408	1.28
15	A	1420	1356	6.07
16	A	1416	1352	11.77
17	A	1398	1334	0.76
18	A	1326	1266	18.66
19	A	1319	1259	3.34
20	A	1269	1211	14.01
21	A	1186	1133	7.62
22	A	1142	1091	2.16
23	A	1101	1051	4.36
24	A	1057	1009	2.53
25	A	1008	963	10.87
26	A	976	932	6.96
27	A	864	825	10.07
28	A	800	764	12.11
29	A	626	598	25.66
30	A	465	444	1.32
31	A	393	375	2.38
32	A	329	314	1.22
33	A	254	242	0.17
34	A	234	223	0.09
35	A	216	206	1.07
36	A	115	110	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.323	1.464	-0.012
H2	-1.491	1.470	-1.093
H3	-2.276	1.266	0.485
H4	-0.970	2.455	0.293
C5	-0.273	0.414	0.353
H6	-0.136	0.414	1.439
Cl7	-0.899	-1.208	-0.069
C8	1.084	0.692	-0.312
H9	1.355	1.720	-0.046
H10	0.947	0.658	-1.399
C11	2.229	-0.241	0.110
H12	2.384	-0.196	1.193
H13	2.010	-1.276	-0.161
H14	3.166	0.044	-0.377

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0934	1.0935	1.0948	1.5291	2.1495	2.7060	2.5450	2.6903	2.7796	3.9415	4.2368	4.3169	4.7222
H2	1.0934		1.7744	1.7783	2.1648	3.0598	2.9270	2.8000	3.0422	2.5875	4.2669	4.7971	4.5451	4.9223
H3	1.0935	1.7744		1.7760	2.1812	2.4941	2.8854	3.5008	3.6980	3.7832	4.7653	4.9355	5.0251	5.6441
H4	1.0948	1.7783	1.7760		2.1570	2.4849	3.6810	2.7734	2.4620	3.1255	4.1872	4.3688	4.7961	4.8341
C5	1.5291	2.1648	2.1812	2.1570		1.0950	1.7894	1.5361	2.1248	2.1489	2.5972	2.8526	2.8864	3.5348
H6	2.1495	3.0598	2.4941	2.4849	1.0950		2.3424	2.1522	2.4772	3.0478	2.7899	2.6040	3.1651	3.7861
Cl7	2.7060	2.9270	2.8854	3.6810	1.7894	2.3424		2.7572	3.6956	2.9433	3.2790	3.6603	2.9116	4.2649
C8	2.5450	2.8000	3.5008	2.7734	1.5361	2.1522	2.7572		1.0962	1.0959	1.5364	2.1786	2.1801	2.1818
H9	2.6903	3.0422	3.6980	2.4620	2.1248	2.4772	3.6956	1.0962		1.7676	2.1529	2.5036	3.0689	2.4898
H10	2.7796	2.5875	3.7832	3.1255	2.1489	3.0478	2.9433	1.0959	1.7676		2.1748	3.0845	2.5302	2.5190
C11	3.9415	4.2669	4.7653	4.1872	2.5972	2.7899	3.2790	1.5364	2.1529	2.1748		1.0947	1.0918	1.0942
H12	4.2368	4.7971	4.9355	4.3688	2.8526	2.6040	3.6603	2.1786	2.5036	3.0845	1.0947		1.7719	1.7703
H13	4.3169	4.5451	5.0251	4.7961	2.8864	3.1651	2.9116	2.1801	3.0689	2.5302	1.0918	1.7719		1.7675
H14	4.7222	4.9223	5.6441	4.8341	3.5348	3.7861	4.2649	2.1818	2.4898	2.5190	1.0942	1.7703	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.874	C1	C5	Cl7	109.009
C1	C5	C8	112.256	H2	C1	H3	108.463
H2	C1	H4	108.720	H2	C1	C5	110.167
H3	C1	H4	108.499	H3	C1	C5	111.465
H4	C1	C5	109.466	C5	C8	H9	106.451
C5	C8	H10	108.298	C5	C8	C11	115.409
H6	C5	Cl7	106.088	H6	C5	C8	108.604
Cl7	C5	C8	111.787	C8	C11	H12	110.668
C8	C11	H13	110.968	C8	C11	H14	110.960
H9	C8	H10	107.484	H9	C8	C11	108.573
H10	C8	C11	110.293	H12	C11	H13	108.265
H12	C11	H14	107.945	H13	C11	H14	107.916

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.616
2	H	0.183
3	H	0.186
4	H	0.168
5	C	-0.027
6	H	0.207
7	Cl	-0.107
8	C	-0.224
9	H	0.165
10	H	0.180
11	C	-0.631
12	H	0.163
13	H	0.186
14	H	0.168

	x	y	z	Total
	0.863	2.132	0.388	2.332
CHELPG
AIM
ESP

	x	y	z
x	9.389	0.215	0.062
y	0.215	9.664	0.103
z	0.062	0.103	7.645

<r²>	181.450
(<r²>)^1/2	13.470

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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