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	hartrees
Energy at 0K	-617.678912
Energy at 298.15K	-617.688665
Nuclear repulsion energy	232.123284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3033	22.17
2	A	3056	3024	25.90
3	A	3042	3010	37.89
4	A	3039	3007	27.06
5	A	3009	2977	16.38
6	A	2989	2958	2.56
7	A	2972	2941	21.75
8	A	2971	2940	29.56
9	A	2949	2919	21.22
10	A	1476	1460	8.72
11	A	1468	1453	13.73
12	A	1465	1450	1.11
13	A	1453	1438	10.25
14	A	1434	1419	1.77
15	A	1378	1364	10.31
16	A	1374	1360	6.82
17	A	1355	1341	0.77
18	A	1295	1282	17.65
19	A	1284	1271	2.33
20	A	1234	1221	14.66
21	A	1148	1136	8.48
22	A	1107	1095	2.34
23	A	1068	1057	4.84
24	A	1023	1012	2.02
25	A	980	970	11.10
26	A	950	940	8.11
27	A	833	824	8.66
28	A	776	768	13.07
29	A	590	584	27.11
30	A	451	446	1.33
31	A	377	373	2.85
32	A	318	315	1.24
33	A	248	245	0.20
34	A	229	226	0.05
35	A	210	208	0.97
36	A	113	112	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.323	1.476	-0.008
H2	-1.497	1.492	-1.095
H3	-2.278	1.260	0.491
H4	-0.992	2.481	0.303
C5	-0.261	0.451	0.358
H6	-0.127	0.406	1.451
Cl7	-0.893	-1.227	-0.069
C8	1.082	0.691	-0.327
H9	1.360	1.741	-0.113
H10	0.938	0.628	-1.419
C11	2.212	-0.238	0.119
H12	2.388	-0.163	1.205
H13	1.981	-1.288	-0.111
H14	3.154	0.019	-0.388

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1007	1.0990	1.1031	1.5206	2.1682	2.7372	2.5502	2.6982	2.7970	3.9299	4.2341	4.3083	4.7230
H2	1.1007		1.7826	1.7852	2.1732	3.0878	2.9679	2.8083	3.0316	2.6045	4.2686	4.8086	4.5598	4.9295
H3	1.0990	1.7826		1.7830	2.1774	2.5052	2.9011	3.5051	3.7193	3.7938	4.7475	4.9302	4.9992	5.6407
H4	1.1031	1.7852	1.7830		2.1587	2.5240	3.7278	2.8117	2.5011	3.1825	4.2058	4.3852	4.8181	4.8710
C5	1.5206	2.1732	2.1774	2.1587		1.1016	1.8428	1.5269	2.1247	2.1513	2.5777	2.8480	2.8754	3.5219
H6	2.1682	3.0878	2.5052	2.5240	1.1016		2.3584	2.1687	2.5375	3.0693	2.7671	2.5904	3.1228	3.7810
Cl7	2.7372	2.9679	2.9011	3.7278	1.8428	2.3584		2.7653	3.7262	2.9350	3.2640	3.6769	2.8748	4.2465
C8	2.5502	2.8083	3.5051	2.8117	1.5269	2.1687	2.7653		1.1066	1.1041	1.5284	2.1863	2.1838	2.1783
H9	2.6982	3.0316	3.7193	2.5011	2.1247	2.5375	3.7262	1.1066		1.7674	2.1661	2.5334	3.0913	2.5009
H10	2.7970	2.6045	3.7938	3.1825	2.1513	3.0693	2.9350	1.1041	1.7674		2.1768	3.1009	2.5431	2.5186
C11	3.9299	4.2686	4.7475	4.2058	2.5777	2.7671	3.2640	1.5284	2.1661	2.1768		1.1025	1.0998	1.1006
H12	4.2341	4.8086	4.9302	4.3852	2.8480	2.5904	3.6769	2.1863	2.5334	3.1009	1.1025		1.7785	1.7772
H13	4.3083	4.5598	4.9992	4.8181	2.8754	3.1228	2.8748	2.1838	3.0913	2.5431	1.0998	1.7785		1.7782
H14	4.7230	4.9295	5.6407	4.8710	3.5219	3.7810	4.2465	2.1783	2.5009	2.5186	1.1006	1.7772	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.539	C1	C5	Cl7	108.560
C1	C5	C8	113.608	H2	C1	H3	108.264
H2	C1	H4	108.206	H2	C1	C5	110.993
H3	C1	H4	108.139	H3	C1	C5	111.433
H4	C1	C5	109.702	C5	C8	H9	106.473
C5	C8	H10	108.639	C5	C8	C11	115.063
H6	C5	Cl7	103.568	H6	C5	C8	110.139
Cl7	C5	C8	109.940	C8	C11	H12	111.378
C8	C11	H13	111.337	C8	C11	H14	110.855
H9	C8	H10	106.161	H9	C8	C11	109.541
H10	C8	C11	110.524	H12	C11	H13	107.722
H12	C11	H14	107.550	H13	C11	H14	107.825

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	-0.605
2	H	0.233
3	H	0.242
4	H	0.221
5	C	-0.343
6	H	0.260
7	Cl	-0.096
8	C	-0.402
9	H	0.218
10	H	0.230
11	C	-0.634
12	H	0.213
13	H	0.242
14	H	0.220

	x	y	z	Total
	0.912	2.137	0.361	2.351
CHELPG
AIM
ESP

	x	y	z
x	9.344	0.286	0.045
y	0.286	9.781	0.195
z	0.045	0.195	7.206

<r²>	184.029
(<r²>)^1/2	13.566

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-)