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	hartrees
Energy at 0K	-616.293515
Energy at 298.15K	-616.303717
HF Energy	-616.293515
Nuclear repulsion energy	234.192809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	2951	45.48
2	A	3247	2943	45.72
3	A	3239	2936	20.04
4	A	3223	2922	7.74
5	A	3217	2915	45.45
6	A	3191	2893	7.09
7	A	3168	2872	35.10
8	A	3163	2867	32.17
9	A	3151	2856	21.25
10	A	1624	1472	5.27
11	A	1615	1464	6.83
12	A	1613	1462	2.27
13	A	1607	1456	7.16
14	A	1598	1449	0.80
15	A	1544	1399	1.33
16	A	1542	1398	5.26
17	A	1522	1380	0.22
18	A	1444	1308	8.53
19	A	1431	1297	18.48
20	A	1374	1245	16.50
21	A	1276	1157	7.04
22	A	1210	1097	1.78
23	A	1189	1077	5.06
24	A	1097	994	2.21
25	A	1088	986	5.19
26	A	1040	943	6.07
27	A	909	824	11.29
28	A	858	778	10.72
29	A	654	593	35.97
30	A	488	443	1.65
31	A	415	376	3.13
32	A	350	318	1.42
33	A	272	247	0.16
34	A	250	227	0.07
35	A	230	209	1.01
36	A	119	108	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.281	1.491	-0.003
H2	-1.459	1.511	-1.070
H3	-2.221	1.304	0.495
H4	-0.920	2.466	0.303
C5	-0.252	0.434	0.350
H6	-0.118	0.398	1.420
Cl7	-0.930	-1.197	-0.068
C8	1.092	0.656	-0.332
H9	1.377	1.684	-0.124
H10	0.957	0.585	-1.405
C11	2.218	-0.265	0.123
H12	2.376	-0.188	1.193
H13	2.003	-1.298	-0.109
H14	3.146	0.001	-0.366

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0818	1.0803	1.0843	1.5166	2.1385	2.7118	2.5373	2.6673	2.7919	3.9166	4.1982	4.3096	4.6849
H2	1.0818		1.7535	1.7570	2.1529	3.0397	2.9361	2.7902	2.9938	2.6092	4.2539	4.7662	4.5607	4.8969
H3	1.0803	1.7535		1.7554	2.1571	2.4691	2.8704	3.4758	3.6701	3.7719	4.7222	4.8831	4.9974	5.5893
H4	1.0843	1.7570	1.7554		2.1395	2.4840	3.6825	2.7801	2.4632	3.1590	4.1639	4.3247	4.7836	4.8016
C5	1.5166	2.1529	2.1571	2.1395		1.0788	1.8159	1.5239	2.1070	2.1369	2.5768	2.8292	2.8805	3.4996
H6	2.1385	3.0397	2.4691	2.4840	1.0788		2.3280	2.1455	2.5052	3.0289	2.7532	2.5727	3.1170	3.7425
Cl7	2.7118	2.9361	2.8704	3.6825	1.8159	2.3280		2.7557	3.6912	2.9193	3.2880	3.6795	2.9348	4.2587
C8	2.5373	2.7902	3.4758	2.7801	1.5239	2.1455	2.7557		1.0865	1.0839	1.5237	2.1646	2.1673	2.1557
H9	2.6673	2.9938	3.6701	2.4632	2.1070	2.5052	3.6912	1.0865		1.7390	2.1375	2.4980	3.0472	2.4539
H10	2.7919	2.6092	3.7719	3.1590	2.1369	3.0289	2.9193	1.0839	1.7390		2.1552	3.0592	2.5134	2.4918
C11	3.9166	4.2539	4.7222	4.1639	2.5768	2.7532	3.2880	1.5237	2.1375	2.1552		1.0844	1.0799	1.0827
H12	4.1982	4.7662	4.8831	4.3247	2.8292	2.5727	3.6795	2.1646	2.4980	3.0592	1.0844		1.7510	1.7491
H13	4.3096	4.5607	4.9974	4.7836	2.8805	3.1170	2.9348	2.1673	3.0472	2.5134	1.0799	1.7510		1.7493
H14	4.6849	4.8969	5.5893	4.8016	3.4996	3.7425	4.2587	2.1557	2.4539	2.4918	1.0827	1.7491	1.7493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.813	C1	C5	Cl7	108.593
C1	C5	C8	113.126	H2	C1	H3	108.392
H2	C1	H4	108.413	H2	C1	C5	110.787
H3	C1	H4	108.386	H3	C1	C5	111.217
H4	C1	C5	109.567	C5	C8	H9	106.430
C5	C8	H10	108.884	C5	C8	C11	115.455
H6	C5	Cl7	104.160	H6	C5	C8	109.865
Cl7	C5	C8	110.899	C8	C11	H12	111.070
C8	C11	H13	111.559	C8	C11	H14	110.450
H9	C8	H10	106.495	H9	C8	C11	108.794
H10	C8	C11	110.349	H12	C11	H13	108.003
H12	C11	H14	107.635	H13	C11	H14	107.974

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

using model chemistry: HF/Def2TZVPP

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	-0.186
2	H	0.064
3	H	0.078
4	H	0.052
5	C	0.161
6	H	0.048
7	Cl	-0.235
8	C	-0.057
9	H	0.037
10	H	0.046
11	C	-0.184
12	H	0.043
13	H	0.071
14	H	0.062

	x	y	z	Total
	0.906	2.152	0.402	2.370
CHELPG
AIM
ESP

	x	y	z
x	9.211	0.183	0.068
y	0.183	9.442	0.142
z	0.068	0.142	7.450

<r²>	181.586
(<r²>)^1/2	13.475

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

using model chemistry: HF/Def2TZVPP

States and conformations

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