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	hartrees
Energy at 0K	-617.690524
Energy at 298.15K	-617.700253
Nuclear repulsion energy	232.085121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3039	17.69
2	A	3057	3029	20.80
3	A	3044	3017	35.32
4	A	3042	3014	19.73
5	A	3011	2983	14.64
6	A	2991	2964	2.28
7	A	2973	2946	22.57
8	A	2972	2944	22.58
9	A	2951	2924	18.77
10	A	1458	1445	7.40
11	A	1449	1436	12.37
12	A	1447	1433	0.63
13	A	1435	1422	9.61
14	A	1419	1406	1.24
15	A	1364	1351	8.44
16	A	1360	1348	6.80
17	A	1345	1333	0.78
18	A	1280	1268	14.41
19	A	1273	1261	4.61
20	A	1220	1209	14.21
21	A	1140	1130	9.10
22	A	1101	1091	2.45
23	A	1059	1050	4.32
24	A	1018	1009	2.32
25	A	973	964	11.01
26	A	943	934	8.05
27	A	829	822	8.54
28	A	772	764	12.66
29	A	586	581	27.32
30	A	449	445	1.38
31	A	375	372	2.89
32	A	316	313	1.35
33	A	244	241	0.19
34	A	225	223	0.06
35	A	205	203	1.03
36	A	112	111	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.323	1.478	-0.008
H2	-1.496	1.492	-1.094
H3	-2.277	1.261	0.493
H4	-0.988	2.481	0.304
C5	-0.261	0.452	0.358
H6	-0.126	0.404	1.449
Cl7	-0.893	-1.227	-0.069
C8	1.083	0.691	-0.329
H9	1.359	1.740	-0.116
H10	0.936	0.623	-1.420
C11	2.212	-0.238	0.120
H12	2.387	-0.157	1.205
H13	1.974	-1.288	-0.105
H14	3.152	0.015	-0.391

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1003	1.0985	1.1026	1.5210	2.1697	2.7397	2.5513	2.6970	2.7983	3.9311	4.2320	4.3048	4.7238
H2	1.1003		1.7838	1.7860	2.1714	3.0869	2.9682	2.8066	3.0280	2.6034	4.2678	4.8048	4.5553	4.9277
H3	1.0985	1.7838		1.7842	2.1764	2.5046	2.9022	3.5049	3.7172	3.7935	4.7466	4.9264	4.9926	5.6397
H4	1.1026	1.7860	1.7842		2.1559	2.5239	3.7284	2.8097	2.4970	3.1827	4.2032	4.3779	4.8115	4.8691
C5	1.5210	2.1714	2.1764	2.1559		1.1008	1.8451	1.5270	2.1226	2.1500	2.5777	2.8462	2.8702	3.5212
H6	2.1697	3.0869	2.5046	2.5239	1.1008		2.3569	2.1688	2.5379	3.0676	2.7646	2.5868	3.1129	3.7795
Cl7	2.7397	2.9682	2.9022	3.7284	1.8451	2.3569		2.7659	3.7257	2.9319	3.2641	3.6787	2.8686	4.2442
C8	2.5513	2.8066	3.5049	2.8097	1.5270	2.1688	2.7659		1.1059	1.1035	1.5293	2.1848	2.1818	2.1781
H9	2.6970	3.0280	3.7172	2.4970	2.1226	2.5379	3.7257	1.1059		1.7687	2.1670	2.5301	3.0899	2.5034
H10	2.7983	2.6034	3.7935	3.1827	2.1500	3.0676	2.9319	1.1035	1.7687		2.1774	3.0995	2.5415	2.5180
C11	3.9311	4.2678	4.7466	4.2032	2.5777	2.7646	3.2641	1.5293	2.1670	2.1774		1.1020	1.0996	1.1001
H12	4.2320	4.8048	4.9264	4.3779	2.8462	2.5868	3.6787	2.1848	2.5301	3.0995	1.1020		1.7794	1.7781
H13	4.3048	4.5553	4.9926	4.8115	2.8702	3.1129	2.8686	2.1818	3.0899	2.5415	1.0996	1.7794		1.7795
H14	4.7238	4.9277	5.6397	4.8691	3.5212	3.7795	4.2442	2.1781	2.5034	2.5180	1.1001	1.7781	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.681	C1	C5	Cl7	108.577
C1	C5	C8	113.661	H2	C1	H3	108.439
H2	C1	H4	108.335	H2	C1	C5	110.843
H3	C1	H4	108.306	H3	C1	C5	111.348
H4	C1	C5	109.483	C5	C8	H9	106.347
C5	C8	H10	108.570	C5	C8	C11	115.002
H6	C5	Cl7	103.362	H6	C5	C8	110.192
Cl7	C5	C8	109.855	C8	C11	H12	111.222
C8	C11	H13	111.128	C8	C11	H14	110.801
H9	C8	H10	106.359	H9	C8	C11	109.590
H10	C8	C11	110.550	H12	C11	H13	107.849
H12	C11	H14	107.697	H13	C11	H14	107.994

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

using model chemistry: PBEPBE/6-311G**

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	-0.277
2	H	0.139
3	H	0.147
4	H	0.126
5	C	-0.327
6	H	0.189
7	Cl	-0.106
8	C	-0.231
9	H	0.131
10	H	0.145
11	C	-0.322
12	H	0.118
13	H	0.144
14	H	0.125

	x	y	z	Total
	0.914	2.136	0.359	2.351
CHELPG
AIM
ESP

	x	y	z
x	9.513	0.259	0.041
y	0.259	9.895	0.189
z	0.041	0.189	7.298

<r²>	183.983
(<r²>)^1/2	13.564

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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