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	hartrees
Energy at 0K	-617.208188
Energy at 298.15K	-617.218103
HF Energy	-616.296331
Nuclear repulsion energy	219.839140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3010	24.52
2	A'	3110	2964	20.73
3	A'	3074	2929	21.19
4	A'	3067	2922	23.04
5	A'	3059	2915	10.89
6	A'	1526	1454	7.00
7	A'	1514	1443	2.63
8	A'	1504	1433	0.41
9	A'	1501	1430	0.39
10	A'	1418	1352	2.06
11	A'	1395	1329	5.38
12	A'	1345	1281	14.82
13	A'	1271	1211	10.58
14	A'	1139	1086	1.05
15	A'	1092	1041	1.77
16	A'	1055	1005	3.79
17	A'	919	875	1.14
18	A'	778	742	38.62
19	A'	395	376	1.15
20	A'	338	322	1.96
21	A'	155	148	1.37
22	A"	3177	3028	9.49
23	A"	3154	3005	31.77
24	A"	3129	2981	10.89
25	A"	3102	2956	3.90
26	A"	1519	1448	7.49
27	A"	1339	1276	0.24
28	A"	1319	1257	0.56
29	A"	1241	1183	0.26
30	A"	1116	1063	0.24
31	A"	938	894	0.66
32	A"	796	759	0.00
33	A"	744	709	3.06
34	A"	252	240	0.03
35	A"	114	109	0.44
36	A"	108	103	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.183	-0.989	0.000
H2	0.714	-1.328	0.886
H3	0.714	-1.328	-0.886
C4	0.000	0.512	0.000
H5	-0.580	0.804	0.878
H6	-0.580	0.804	-0.878
C7	1.344	1.232	0.000
H8	1.921	0.924	-0.876
H9	1.921	0.924	0.876
C10	1.179	2.746	0.000
H11	0.627	3.075	-0.881
H12	0.627	3.075	0.881
H13	2.144	3.251	0.000
Cl14	-1.397	-1.836	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0876	1.0876	1.5119	2.1367	2.1367	2.5059	2.7289	2.7289	3.8655	4.1816	4.1816	4.6717	1.7922
H2	1.0876		1.7726	2.1635	2.4934	3.0547	2.7809	3.1038	2.5547	4.1951	4.7448	4.4034	4.8784	2.3450
H3	1.0876	1.7726		2.1635	3.0547	2.4934	2.7809	2.5547	3.1038	4.1951	4.4034	4.7448	4.8784	2.3450
C4	1.5119	2.1635	2.1635		1.0920	1.0920	1.5249	2.1510	2.1510	2.5260	2.7814	2.7814	3.4785	2.7318
H5	2.1367	2.4934	3.0547	1.0920		1.7566	2.1580	3.0570	2.5033	2.7635	3.1159	2.5718	3.7657	2.8991
H6	2.1367	3.0547	2.4934	1.0920	1.7566		2.1580	2.5033	3.0570	2.7635	2.5718	3.1159	3.7657	2.8991
C7	2.5059	2.7809	2.7809	1.5249	2.1580	2.1580		1.0930	1.0930	1.5236	2.1652	2.1652	2.1722	4.1137
H8	2.7289	3.1038	2.5547	2.1510	3.0570	2.5033	1.0930		1.7527	2.1537	2.5099	3.0639	2.4969	4.4033
H9	2.7289	2.5547	3.1038	2.1510	2.5033	3.0570	1.0930	1.7527		2.1537	3.0639	2.5099	2.4969	4.4033
C10	3.8655	4.1951	4.1951	2.5260	2.7635	2.7635	1.5236	2.1537	2.1537		1.0902	1.0902	1.0893	5.2561
H11	4.1816	4.7448	4.4034	2.7814	3.1159	2.5718	2.1652	2.5099	3.0639	1.0902		1.7617	1.7630	5.3836
H12	4.1816	4.4034	4.7448	2.7814	2.5718	3.1159	2.1652	3.0639	2.5099	1.0902	1.7617		1.7630	5.3836
H13	4.6717	4.8784	4.8784	3.4785	3.7657	3.7657	2.1722	2.4969	2.4969	1.0893	1.7630	1.7630		6.1979
Cl14	1.7922	2.3450	2.3450	2.7318	2.8991	2.8991	4.1137	4.4033	4.4033	5.2561	5.3836	5.3836	6.1979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.222	C1	C4	H6	109.222
C1	C4	C7	111.213	H2	C1	H3	109.161
H2	C1	C4	111.624	H2	C1	Cl14	106.455
H3	C1	C4	111.624	H3	C1	Cl14	106.455
C4	C1	Cl14	111.257	C4	C7	H8	109.393
C4	C7	H9	109.393	C4	C7	C10	111.916
H5	C4	H6	107.085	H5	C4	C7	110.001
H6	C4	C7	110.001	C7	C10	H11	110.773
C7	C10	H12	110.773	C7	C10	H13	111.391
H8	C7	H9	106.599	H8	C7	C10	109.698
H9	C7	C10	109.698	H11	C10	H12	107.804
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/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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