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	hartrees
Energy at 0K	-616.967543
Energy at 298.15K	-616.977516
HF Energy	-616.216474
Nuclear repulsion energy	219.714833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3020	29.86
2	A'	3161	2969	25.92
3	A'	3124	2934	24.73
4	A'	3117	2927	24.87
5	A'	3108	2919	19.17
6	A'	1555	1461	6.44
7	A'	1543	1450	2.55
8	A'	1536	1443	0.74
9	A'	1533	1440	0.92
10	A'	1460	1371	2.93
11	A'	1442	1355	10.84
12	A'	1394	1309	21.05
13	A'	1307	1228	9.57
14	A'	1159	1089	1.36
15	A'	1113	1045	1.69
16	A'	1072	1006	4.08
17	A'	936	879	0.78
18	A'	798	749	36.82
19	A'	405	380	1.16
20	A'	345	324	1.94
21	A'	160	150	1.54
22	A"	3234	3037	15.63
23	A"	3212	3017	38.34
24	A"	3184	2991	15.64
25	A"	3157	2965	6.40
26	A"	1547	1453	8.49
27	A"	1356	1273	0.21
28	A"	1343	1262	1.75
29	A"	1271	1194	0.25
30	A"	1148	1078	0.71
31	A"	960	902	0.64
32	A"	817	768	0.00
33	A"	760	714	2.25
34	A"	258	243	0.03
35	A"	111	105	0.33
36	A"	109	102	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.174	-0.990	0.000
H2	0.715	-1.319	0.884
H3	0.715	-1.319	-0.884
C4	0.000	0.514	0.000
H5	-0.578	0.810	0.877
H6	-0.578	0.810	-0.877
C7	1.343	1.236	0.000
H8	1.920	0.929	-0.876
H9	1.920	0.929	0.876
C10	1.184	2.752	0.000
H11	0.634	3.082	-0.881
H12	0.634	3.082	0.881
H13	2.151	3.252	0.000
Cl14	-1.397	-1.843	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0875	1.0875	1.5144	2.1392	2.1392	2.5144	2.7379	2.7379	3.8754	4.1916	4.1916	4.6796	1.7874
H2	1.0875		1.7685	2.1574	2.4910	3.0510	2.7758	3.0988	2.5503	4.1918	4.7426	4.4018	4.8718	2.3486
H3	1.0875	1.7685		2.1574	3.0510	2.4910	2.7758	2.5503	3.0988	4.1918	4.4018	4.7426	4.8718	2.3486
C4	1.5144	2.1574	2.1574		1.0915	1.0915	1.5251	2.1504	2.1504	2.5312	2.7878	2.7878	3.4814	2.7395
H5	2.1392	2.4910	3.0510	1.0915		1.7549	2.1548	3.0539	2.5003	2.7646	3.1182	2.5752	3.7654	2.9113
H6	2.1392	3.0510	2.4910	1.0915	1.7549		2.1548	2.5003	3.0539	2.7646	2.5752	3.1182	3.7654	2.9113
C7	2.5144	2.7758	2.7758	1.5251	2.1548	2.1548		1.0926	1.0926	1.5239	2.1649	2.1649	2.1714	4.1213
H8	2.7379	3.0988	2.5503	2.1504	3.0539	2.5003	1.0926		1.7522	2.1520	2.5076	3.0619	2.4932	4.4097
H9	2.7379	2.5503	3.0988	2.1504	2.5003	3.0539	1.0926	1.7522		2.1520	3.0619	2.5076	2.4932	4.4097
C10	3.8754	4.1918	4.1918	2.5312	2.7646	2.7646	1.5239	2.1520	2.1520		1.0896	1.0896	1.0888	5.2691
H11	4.1916	4.7426	4.4018	2.7878	3.1182	2.5752	2.1649	2.5076	3.0619	1.0896		1.7618	1.7622	5.3992
H12	4.1916	4.4018	4.7426	2.7878	2.5752	3.1182	2.1649	3.0619	2.5076	1.0896	1.7618		1.7622	5.3992
H13	4.6796	4.8718	4.8718	3.4814	3.7654	3.7654	2.1714	2.4932	2.4932	1.0888	1.7622	1.7622		6.2077
Cl14	1.7874	2.3486	2.3486	2.7395	2.9113	2.9113	4.1213	4.4097	4.4097	5.2691	5.3992	5.3992	6.2077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.276	C1	C4	H6	109.276
C1	C4	C7	111.638	H2	C1	H3	108.797
H2	C1	C4	110.963	H2	C1	Cl14	107.031
H3	C1	C4	110.963	H3	C1	Cl14	107.031
C4	C1	Cl14	111.872	C4	C7	H8	109.359
C4	C7	H9	109.359	C4	C7	C10	112.233
H5	C4	H6	107.007	H5	C4	C7	109.764
H6	C4	C7	109.764	C7	C10	H11	110.762
C7	C10	H12	110.762	C7	C10	H13	111.326
H8	C7	H9	106.613	H8	C7	C10	109.558
H9	C7	C10	109.558	H11	C10	H12	107.893
H11	C10	H13	107.981	H12	C10	H13	107.981

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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