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	hartrees
Energy at 0K	-42.568787
Energy at 298.15K	-42.578665
HF Energy	-41.896018
Nuclear repulsion energy	100.701188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3012	37.48
2	A'	3112	2965	32.01
3	A'	3080	2934	22.16
4	A'	3063	2918	16.48
5	A'	3060	2916	36.87
6	A'	1547	1474	7.27
7	A'	1533	1461	2.22
8	A'	1526	1454	0.89
9	A'	1523	1451	0.46
10	A'	1447	1379	3.18
11	A'	1428	1361	10.41
12	A'	1376	1311	21.06
13	A'	1285	1224	9.87
14	A'	1141	1087	1.61
15	A'	1093	1042	1.58
16	A'	1053	1003	4.22
17	A'	918	875	0.92
18	A'	784	747	41.33
19	A'	398	379	1.48
20	A'	339	323	2.27
21	A'	157	150	1.76
22	A"	3190	3039	25.38
23	A"	3160	3011	54.03
24	A"	3142	2993	9.60
25	A"	3111	2964	7.50
26	A"	1538	1465	8.77
27	A"	1349	1285	0.19
28	A"	1331	1268	1.61
29	A"	1256	1197	0.29
30	A"	1130	1077	0.65
31	A"	944	899	0.49
32	A"	801	763	0.00
33	A"	738	703	2.86
34	A"	249	237	0.05
35	A"	110	104	0.58
36	A"	101	96	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.216	-0.616	0.000
H2	-1.235	-1.247	0.892
H3	-1.235	-1.247	-0.892
C4	0.000	0.310	0.000
H5	-0.043	0.958	0.884
H6	-0.043	0.958	-0.884
C7	1.315	-0.489	0.000
H8	1.344	-1.142	-0.883
H9	1.344	-1.142	0.883
C10	2.549	0.431	0.000
H11	2.551	1.075	-0.887
H12	2.551	1.075	0.887
H13	3.477	-0.150	0.000
Cl14	-2.758	0.331	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0933	1.0933	1.5283	2.1528	2.1528	2.5344	2.7585	2.7585	3.9074	4.2235	4.2235	4.7158	1.8096
H2	1.0933		1.7846	2.1790	2.5071	3.0726	2.8067	3.1331	2.5816	4.2346	4.7851	4.4421	4.9198	2.3677
H3	1.0933	1.7846		2.1790	3.0726	2.5071	2.8067	2.5816	3.1331	4.2346	4.4421	4.7851	4.9198	2.3677
C4	1.5283	2.1790	2.1790		1.0969	1.0969	1.5391	2.1666	2.1666	2.5516	2.8073	2.8073	3.5073	2.7580
H5	2.1528	2.5071	3.0726	1.0969		1.7683	2.1726	3.0749	2.5164	2.7886	3.1433	2.5970	3.7946	2.9234
H6	2.1528	3.0726	2.5071	1.0969	1.7683		2.1726	2.5164	3.0749	2.7886	2.5970	3.1433	3.7946	2.9234
C7	2.5344	2.8067	2.8067	1.5391	2.1726	2.1726		1.0984	1.0984	1.5386	2.1816	2.1816	2.1878	4.1550
H8	2.7585	3.1331	2.5816	2.1666	3.0749	2.5164	1.0984		1.7659	2.1688	2.5240	3.0825	2.5121	4.4470
H9	2.7585	2.5816	3.1331	2.1666	2.5164	3.0749	1.0984	1.7659		2.1688	3.0825	2.5240	2.5121	4.4470
C10	3.9074	4.2346	4.2346	2.5516	2.7886	2.7886	1.5386	2.1688	2.1688		1.0958	1.0958	1.0952	5.3076
H11	4.2235	4.7851	4.4421	2.8073	3.1433	2.5970	2.1816	2.5240	3.0825	1.0958		1.7734	1.7731	5.4341
H12	4.2235	4.4421	4.7851	2.8073	2.5970	3.1433	2.1816	3.0825	2.5240	1.0958	1.7734		1.7731	5.4341
H13	4.7158	4.9198	4.9198	3.5073	3.7946	3.7946	2.1878	2.5121	2.5121	1.0952	1.7731	1.7731		6.2534
Cl14	1.8096	2.3677	2.3677	2.7580	2.9234	2.9234	4.1550	4.4470	4.4470	5.3076	5.4341	5.4341	6.2534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.071	C1	C4	H6	109.071
C1	C4	C7	111.428	H2	C1	H3	109.400
H2	C1	C4	111.353	H2	C1	Cl14	106.683
H3	C1	C4	111.353	H3	C1	Cl14	106.683
C4	C1	Cl14	111.153	C4	C7	H8	109.323
C4	C7	H9	109.323	C4	C7	C10	112.007
H5	C4	H6	107.421	H5	C4	C7	109.878
H6	C4	C7	109.878	C7	C10	H11	110.689
C7	C10	H12	110.689	C7	C10	H13	111.220
H8	C7	H9	106.998	H8	C7	C10	109.530
H9	C7	C10	109.530	H11	C10	H12	108.028
H11	C10	H13	108.047	H12	C10	H13	108.047

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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