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	hartrees
Energy at 0K	-617.617516
Energy at 298.15K	-617.627259
Nuclear repulsion energy	231.909356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3043	16.48
2	A	3079	3035	19.08
3	A	3064	3020	26.33
4	A	3061	3017	25.10
5	A	3024	2981	19.53
6	A	3007	2964	0.68
7	A	2989	2947	19.84
8	A	2988	2946	22.93
9	A	2964	2922	19.54
10	A	1489	1467	6.66
11	A	1479	1458	10.57
12	A	1477	1456	0.67
13	A	1467	1446	7.23
14	A	1451	1431	0.71
15	A	1391	1371	7.20
16	A	1386	1367	5.23
17	A	1364	1345	0.43
18	A	1297	1279	16.14
19	A	1290	1272	5.84
20	A	1237	1220	15.17
21	A	1155	1139	8.62
22	A	1111	1095	3.14
23	A	1073	1057	3.68
24	A	1027	1013	2.04
25	A	983	969	11.43
26	A	953	940	7.97
27	A	837	825	8.92
28	A	781	770	13.02
29	A	596	587	25.37
30	A	450	444	1.39
31	A	379	374	2.76
32	A	317	313	1.51
33	A	248	245	0.20
34	A	228	225	0.07
35	A	211	208	1.34
36	A	116	114	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.334	1.472	-0.011
H2	-1.503	1.485	-1.101
H3	-2.291	1.250	0.487
H4	-1.004	2.479	0.301
C5	-0.265	0.449	0.360
H6	-0.133	0.410	1.455
Cl7	-0.885	-1.232	-0.070
C8	1.081	0.702	-0.321
H9	1.355	1.751	-0.090
H10	0.939	0.651	-1.417
C11	2.211	-0.233	0.116
H12	2.383	-0.170	1.205
H13	1.974	-1.281	-0.129
H14	3.155	0.031	-0.389

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1029	1.1012	1.1051	1.5244	2.1721	2.7410	2.5536	2.7044	2.7951	3.9357	4.2415	4.3053	4.7296
H2	1.1029		1.7877	1.7899	2.1763	3.0924	2.9706	2.8102	3.0429	2.5989	4.2692	4.8122	4.5481	4.9312
H3	1.1012	1.7877		1.7890	2.1816	2.5101	2.9063	3.5106	3.7250	3.7961	4.7547	4.9377	4.9979	5.6492
H4	1.1051	1.7899	1.7890		2.1607	2.5236	3.7311	2.8095	2.4994	3.1728	4.2103	4.3939	4.8160	4.8749
C5	1.5244	2.1763	2.1816	2.1607		1.1038	1.8420	1.5303	2.1267	2.1556	2.5807	2.8486	2.8723	3.5268
H6	2.1721	3.0924	2.5101	2.5236	1.1038		2.3633	2.1711	2.5293	3.0744	2.7751	2.5940	3.1319	3.7888
Cl7	2.7410	2.9706	2.9063	3.7311	1.8420	2.3633		2.7689	3.7299	2.9466	3.2584	3.6648	2.8601	4.2450
C8	2.5536	2.8102	3.5106	2.8095	1.5303	2.1711	2.7689		1.1085	1.1059	1.5306	2.1878	2.1834	2.1808
H9	2.7044	3.0429	3.7250	2.4994	2.1267	2.5293	3.7299	1.1085		1.7731	2.1706	2.5349	3.0949	2.5073
H10	2.7951	2.5989	3.7961	3.1728	2.1556	3.0744	2.9466	1.1059	1.7731		2.1798	3.1045	2.5427	2.5209
C11	3.9357	4.2692	4.7547	4.2103	2.5807	2.7751	3.2584	1.5306	2.1706	2.1798		1.1046	1.1022	1.1029
H12	4.2415	4.8122	4.9377	4.3939	2.8486	2.5940	3.6648	2.1878	2.5349	3.1045	1.1046		1.7837	1.7830
H13	4.3053	4.5481	4.9979	4.8160	2.8723	3.1319	2.8601	2.1834	3.0949	2.5427	1.1022	1.7837		1.7849
H14	4.7296	4.9312	5.6492	4.8749	3.5268	3.7888	4.2450	2.1808	2.5073	2.5209	1.1029	1.7830	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.443	C1	C5	Cl7	108.654
C1	C5	C8	113.432	H2	C1	H3	108.407
H2	C1	H4	108.321	H2	C1	C5	110.835
H3	C1	H4	108.358	H3	C1	C5	111.362
H4	C1	C5	109.472	C5	C8	H9	106.307
C5	C8	H10	108.639	C5	C8	C11	114.946
H6	C5	Cl7	103.860	H6	C5	C8	109.967
Cl7	C5	C8	110.046	C8	C11	H12	111.218
C8	C11	H13	111.017	C8	C11	H14	110.768
H9	C8	H10	106.392	H9	C8	C11	109.637
H10	C8	C11	110.504	H12	C11	H13	107.859
H12	C11	H14	107.747	H13	C11	H14	108.091

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

using model chemistry: PBEPBE/6-31G*

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	-0.472
2	H	0.179
3	H	0.182
4	H	0.166
5	C	-0.227
6	H	0.194
7	Cl	-0.094
8	C	-0.272
9	H	0.159
10	H	0.169
11	C	-0.487
12	H	0.157
13	H	0.185
14	H	0.162

	x	y	z	Total
	0.840	2.068	0.360	2.261
CHELPG
AIM
ESP

	x	y	z
x	8.581	0.294	0.037
y	0.294	8.928	0.192
z	0.037	0.192	6.726

<r²>	183.541
(<r²>)^1/2	13.548

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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