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	hartrees
Energy at 0K	-42.967504
Energy at 298.15K	-42.977272
Nuclear repulsion energy	103.958127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3020	35.69
2	A	3107	3012	38.58
3	A	3091	2996	49.89
4	A	3082	2988	49.00
5	A	3071	2977	4.98
6	A	3047	2953	5.88
7	A	3019	2927	20.04
8	A	3018	2926	50.20
9	A	2999	2908	24.84
10	A	1517	1470	6.26
11	A	1508	1462	10.86
12	A	1506	1460	0.47
13	A	1496	1450	7.61
14	A	1482	1437	0.85
15	A	1420	1377	9.26
16	A	1419	1376	0.32
17	A	1393	1350	0.34
18	A	1321	1280	17.09
19	A	1313	1273	8.17
20	A	1257	1219	17.70
21	A	1170	1134	7.53
22	A	1117	1083	2.44
23	A	1089	1055	4.44
24	A	1019	988	1.80
25	A	998	967	6.85
26	A	961	931	6.76
27	A	838	813	9.68
28	A	785	761	11.88
29	A	595	577	29.79
30	A	448	434	1.44
31	A	377	365	3.21
32	A	318	309	1.43
33	A	246	238	0.23
34	A	227	220	0.09
35	A	208	202	1.15
36	A	108	104	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.767	-0.844	0.002
H2	1.935	-0.850	-1.081
H3	2.635	-0.384	0.485
H4	1.690	-1.885	0.347
C5	0.475	-0.093	0.351
H6	0.338	-0.051	1.437
Cl7	0.682	1.688	-0.138
C8	-0.776	-0.680	-0.324
H9	-0.788	-1.755	-0.083
H10	-0.658	-0.604	-1.414
C11	-2.109	-0.042	0.117
H12	-2.253	-0.134	1.202
H13	-2.143	1.023	-0.139
H14	-2.955	-0.538	-0.376

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0965	1.0951	1.0996	1.5338	2.1750	2.7576	2.5692	2.7136	2.8187	3.9595	4.2551	4.3345	4.7465
H2	1.0965		1.7780	1.7808	2.1806	3.0877	2.9834	2.8202	3.0381	2.6263	4.2945	4.8239	4.5850	4.9503
H3	1.0951	1.7780		1.7796	2.1835	2.5093	2.9145	3.5187	3.7311	3.8084	4.7708	4.9473	5.0197	5.6581
H4	1.0996	1.7808	1.7796		2.1644	2.5261	3.7436	2.8257	2.5181	3.2026	4.2286	4.3985	4.8352	4.8897
C5	1.5338	2.1806	2.1835	2.1644		1.0957	1.8584	1.5384	2.1319	2.1593	2.5954	2.8587	2.8880	3.5344
H6	2.1750	3.0877	2.5093	2.5261	1.0957		2.3710	2.1771	2.5461	3.0707	2.7804	2.6031	3.1292	3.7902
Cl7	2.7576	2.9834	2.9145	3.7436	1.8584	2.3710		2.7866	3.7436	2.9456	3.2930	3.7052	2.9017	4.2702
C8	2.5692	2.8202	3.5187	2.8257	1.5384	2.1771	2.7866		1.1021	1.0989	1.5419	2.1932	2.1908	2.1837
H9	2.7136	3.0381	3.7311	2.5181	2.1319	2.5461	3.7436	1.1021		1.7646	2.1726	2.5353	3.0910	2.5024
H10	2.8187	2.6263	3.8084	3.2026	2.1593	3.0707	2.9456	1.0989	1.7646		2.1826	3.1000	2.5443	2.5210
C11	3.9595	4.2945	4.7708	4.2286	2.5954	2.7804	3.2930	1.5419	2.1726	2.1826		1.0989	1.0954	1.0974
H12	4.2551	4.8239	4.9473	4.3985	2.8587	2.6031	3.7052	2.1932	2.5353	3.1000	1.0989		1.7749	1.7736
H13	4.3345	4.5850	5.0197	4.8352	2.8880	3.1292	2.9017	2.1908	3.0910	2.5443	1.0954	1.7749		1.7751
H14	4.7465	4.9503	5.6581	4.8897	3.5344	3.7902	4.2702	2.1837	2.5024	2.5210	1.0974	1.7736	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.506	C1	C5	Cl7	108.387
C1	C5	C8	113.495	H2	C1	H3	108.447
H2	C1	H4	108.370	H2	C1	C5	110.908
H3	C1	H4	108.367	H3	C1	C5	111.217
H4	C1	C5	109.450	C5	C8	H9	106.516
C5	C8	H10	108.778	C5	C8	C11	114.831
H6	C5	Cl7	103.743	H6	C5	C8	110.355
Cl7	C5	C8	109.885	C8	C11	H12	111.190
C8	C11	H13	111.209	C8	C11	H14	110.529
H9	C8	H10	106.594	H9	C8	C11	109.388
H10	C8	C11	110.357	H12	C11	H13	107.967
H12	C11	H14	107.710	H13	C11	H14	108.097

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

using model chemistry: B3LYP/CEP-121G*

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	-0.519
2	H	0.174
3	H	0.191
4	H	0.162
5	C	-0.069
6	H	0.187
7	Cl	-0.168
8	C	-0.258
9	H	0.151
10	H	0.166
11	C	-0.519
12	H	0.153
13	H	0.178
14	H	0.171

	x	y	z	Total
	-0.317	-2.237	0.457	2.305
CHELPG
AIM
ESP

	x	y	z
x	9.371	0.124	-0.004
y	0.124	9.906	-0.272
z	-0.004	-0.272	7.524

<r²>	137.069
(<r²>)^1/2	11.708

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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