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	hartrees
Energy at 0K	-617.617515
Energy at 298.15K	-617.627266
Nuclear repulsion energy	231.903892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3037	16.49
2	A	3078	3027	19.30
3	A	3064	3014	25.91
4	A	3061	3011	25.51
5	A	3024	2975	19.19
6	A	3007	2958	0.73
7	A	2989	2940	18.04
8	A	2988	2939	24.51
9	A	2963	2915	19.70
10	A	1489	1464	6.73
11	A	1480	1455	10.56
12	A	1478	1453	0.66
13	A	1467	1443	7.20
14	A	1451	1427	0.76
15	A	1390	1368	7.44
16	A	1387	1364	4.95
17	A	1363	1341	0.41
18	A	1296	1275	16.29
19	A	1289	1268	6.23
20	A	1237	1216	14.67
21	A	1155	1136	8.68
22	A	1112	1093	3.10
23	A	1073	1055	3.56
24	A	1027	1010	2.13
25	A	983	967	11.24
26	A	953	937	7.91
27	A	837	823	9.15
28	A	779	766	12.86
29	A	594	584	25.56
30	A	450	443	1.41
31	A	379	373	2.73
32	A	319	313	1.50
33	A	251	247	0.23
34	A	229	226	0.09
35	A	213	209	1.31
36	A	116	114	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.333	1.472	-0.011
H2	-1.502	1.485	-1.101
H3	-2.290	1.251	0.487
H4	-1.002	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	1.356	1.750	-0.090
H10	0.938	0.651	-1.417
C11	2.211	-0.234	0.116
H12	2.382	-0.172	1.206
H13	1.976	-1.282	-0.131
H14	3.156	0.032	-0.387

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1028	1.1012	1.1051	1.5244	2.1721	2.7411	2.5534	2.7043	2.7948	3.9357	4.2407	4.3064	4.7294
H2	1.1028		1.7879	1.7899	2.1761	3.0922	2.9702	2.8098	3.0429	2.5984	4.2690	4.8113	4.5484	4.9312
H3	1.1012	1.7879		1.7891	2.1817	2.5099	2.9069	3.5105	3.7247	3.7960	4.7548	4.9365	4.9995	5.6490
H4	1.1051	1.7899	1.7891		2.1604	2.5237	3.7311	2.8086	2.4987	3.1717	4.2097	4.3930	4.8164	4.8735
C5	1.5244	2.1761	2.1817	2.1604		1.1037	1.8421	1.5303	2.1267	2.1556	2.5808	2.8475	2.8738	3.5268
H6	2.1721	3.0922	2.5099	2.5237	1.1037		2.3633	2.1712	2.5294	3.0744	2.7752	2.5928	3.1338	3.7883
Cl7	2.7411	2.9702	2.9069	3.7311	1.8421	2.3633		2.7690	3.7300	2.9468	3.2586	3.6632	2.8617	4.2460
C8	2.5534	2.8098	3.5105	2.8086	1.5303	2.1712	2.7690		1.1084	1.1059	1.5308	2.1878	2.1839	2.1809
H9	2.7043	3.0429	3.7247	2.4987	2.1267	2.5294	3.7300	1.1084		1.7730	2.1705	2.5353	3.0950	2.5062
H10	2.7948	2.5984	3.7960	3.1717	2.1556	3.0744	2.9468	1.1059	1.7730		2.1800	3.1045	2.5425	2.5220
C11	3.9357	4.2690	4.7548	4.2097	2.5808	2.7752	3.2586	1.5308	2.1705	2.1800		1.1046	1.1022	1.1029
H12	4.2407	4.8113	4.9365	4.3930	2.8475	2.5928	3.6632	2.1878	2.5353	3.1045	1.1046		1.7837	1.7830
H13	4.3064	4.5484	4.9995	4.8164	2.8738	3.1338	2.8617	2.1839	3.0950	2.5425	1.1022	1.7837		1.7849
H14	4.7294	4.9312	5.6490	4.8735	3.5268	3.7883	4.2460	2.1809	2.5062	2.5220	1.1029	1.7830	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.452	C1	C5	Cl7	108.653
C1	C5	C8	113.418	H2	C1	H3	108.427
H2	C1	H4	108.321	H2	C1	C5	110.822
H3	C1	H4	108.367	H3	C1	C5	111.366
H4	C1	C5	109.453	C5	C8	H9	106.312
C5	C8	H10	108.647	C5	C8	C11	114.941
H6	C5	Cl7	103.856	H6	C5	C8	109.982
Cl7	C5	C8	110.042	C8	C11	H12	111.204
C8	C11	H13	111.039	C8	C11	H14	110.763
H9	C8	H10	106.396	H9	C8	C11	109.615
H10	C8	C11	110.514	H12	C11	H13	107.857
H12	C11	H14	107.746	H13	C11	H14	108.091

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

using model chemistry: PBEPBEultrafine/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
	0.841	2.069	0.360	2.262
CHELPG
AIM
ESP

	x	y	z
x	8.580	0.295	0.037
y	0.295	8.928	0.193
z	0.037	0.193	6.726

<r²>	183.547
(<r²>)^1/2	13.548

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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