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	hartrees
Energy at 0K	-171.753095
Energy at 298.15K	-171.762883
HF Energy	-171.367747
Nuclear repulsion energy	159.235640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3008	49.12
2	A'	3098	2983	36.50
3	A'	3046	2934	26.60
4	A'	3023	2911	23.02
5	A'	3017	2906	44.08
6	A'	1547	1490	9.41
7	A'	1535	1479	2.70
8	A'	1533	1477	0.34
9	A'	1522	1466	0.67
10	A'	1459	1406	4.85
11	A'	1428	1376	3.23
12	A'	1398	1347	19.64
13	A'	1318	1269	11.23
14	A'	1137	1095	4.05
15	A'	1083	1043	3.83
16	A'	1031	993	4.47
17	A'	908	874	1.40
18	A'	701	675	31.79
19	A'	390	376	1.95
20	A'	320	308	3.12
21	A'	152	146	1.87
22	A"	3184	3067	28.77
23	A"	3122	3007	81.90
24	A"	3108	2993	8.58
25	A"	3073	2959	10.64
26	A"	1541	1484	9.50
27	A"	1346	1296	0.05
28	A"	1335	1286	1.59
29	A"	1274	1227	0.22
30	A"	1120	1079	0.05
31	A"	965	929	1.06
32	A"	828	798	0.03
33	A"	772	744	5.89
34	A"	234	225	0.05
35	A"	105	101	0.33
36	A"	103	99	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.247	-0.995	0.000
H2	0.778	-1.328	0.904
H3	0.778	-1.328	-0.904
C4	0.000	0.529	0.000
H5	-0.592	0.807	0.893
H6	-0.592	0.807	-0.893
C7	1.349	1.319	0.000
H8	1.942	1.034	-0.892
H9	1.942	1.034	0.892
C10	1.118	2.863	0.000
H11	0.546	3.171	-0.895
H12	0.546	3.171	0.895
H13	2.079	3.408	0.000
Cl14	-1.395	-1.946	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.1000	1.1000	1.5445	2.1795	2.1795	2.5637	2.7902	2.7902	3.9555	4.2714	4.2714	4.7692	1.8973
H2	1.1000		1.8082	2.2074	2.5370	3.1089	2.8554	3.1875	2.6331	4.3012	4.8507	4.5047	4.9943	2.4332
H3	1.1000	1.8082		2.2074	3.1089	2.5370	2.8554	2.6331	3.1875	4.3012	4.5047	4.8507	4.9943	2.4332
C4	1.5445	2.2074	2.2074		1.1067	1.1067	1.5637	2.1960	2.1960	2.5878	2.8418	2.8418	3.5510	2.8409
H5	2.1795	2.5370	3.1089	1.1067		1.7858	2.1973	3.1079	2.5440	2.8191	3.1745	2.6231	3.8335	3.0033
H6	2.1795	3.1089	2.5370	1.1067	1.7858		2.1973	2.5440	3.1079	2.8191	2.6231	3.1745	3.8335	3.0033
C7	2.5637	2.8554	2.8554	1.5637	2.1973	2.1973		1.1087	1.1087	1.5611	2.2075	2.2075	2.2125	4.2651
H8	2.7902	3.1875	2.6331	2.1960	3.1079	2.5440	1.1087		1.7847	2.1962	2.5525	3.1161	2.5404	4.5615
H9	2.7902	2.6331	3.1875	2.1960	2.5440	3.1079	1.1087	1.7847		2.1962	3.1161	2.5525	2.5404	4.5615
C10	3.9555	4.3012	4.3012	2.5878	2.8191	2.8191	1.5611	2.1962	2.1962		1.1056	1.1056	1.1049	5.4257
H11	4.2714	4.8507	4.5047	2.8418	3.1745	2.6231	2.2075	2.5525	3.1161	1.1056		1.7901	1.7908	5.5447
H12	4.2714	4.5047	4.8507	2.8418	2.6231	3.1745	2.2075	3.1161	2.5525	1.1056	1.7901		1.7908	5.5447
H13	4.7692	4.9943	4.9943	3.5510	3.8335	3.8335	2.2125	2.5404	2.5404	1.1049	1.7908	1.7908		6.3820
Cl14	1.8973	2.4332	2.4332	2.8409	3.0033	3.0033	4.2651	4.5615	4.5615	5.4257	5.5447	5.5447	6.3820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.480	C1	C4	H6	109.480
C1	C4	C7	111.138	H2	C1	H3	110.559
H2	C1	C4	112.083	H2	C1	Cl14	105.433
H3	C1	C4	112.083	H3	C1	Cl14	105.433
C4	C1	Cl14	110.843	C4	C7	H8	109.333
C4	C7	H9	109.333	C4	C7	C10	111.817
H5	C4	H6	107.574	H5	C4	C7	109.549
H6	C4	C7	109.549	C7	C10	H11	110.588
C7	C10	H12	110.588	C7	C10	H13	111.021
H8	C7	H9	107.192	H8	C7	C10	109.527
H9	C7	C10	109.527	H11	C10	H12	108.109
H11	C10	H13	108.217	H12	C10	H13	108.217

All results from a given calculation for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)

using model chemistry: MP2/LANL2DZ

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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All results from a given calculation for CH2ClCH2CH2CH3 (Butane, 1-chloro-)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)