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	hartrees
Energy at 0K	-617.288253
Energy at 298.15K	-617.298218
HF Energy	-616.294791
Nuclear repulsion energy	220.695241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3009	25.04
2	A'	3132	2973	22.51
3	A'	3099	2942	21.82
4	A'	3091	2935	21.11
5	A'	3083	2927	10.41
6	A'	1534	1457	6.88
7	A'	1521	1444	2.69
8	A'	1508	1432	0.44
9	A'	1507	1431	0.52
10	A'	1425	1353	2.85
11	A'	1407	1336	5.22
12	A'	1353	1284	15.10
13	A'	1275	1210	9.64
14	A'	1147	1089	1.07
15	A'	1105	1049	1.69
16	A'	1066	1012	3.92
17	A'	927	880	1.35
18	A'	791	751	35.57
19	A'	397	377	1.13
20	A'	341	324	1.82
21	A'	155	147	1.31
22	A"	3181	3020	14.05
23	A"	3162	3002	30.50
24	A"	3135	2977	10.60
25	A"	3108	2951	3.88
26	A"	1528	1451	7.83
27	A"	1347	1279	0.18
28	A"	1326	1259	0.79
29	A"	1248	1185	0.32
30	A"	1121	1064	0.28
31	A"	944	896	0.67
32	A"	800	760	0.00
33	A"	754	716	3.35
34	A"	265	252	0.03
35	A"	116	110	0.73
36	A"	111	105	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.183	-0.983	0.000
H2	0.713	-1.317	0.883
H3	0.713	-1.317	-0.883
C4	0.000	0.511	0.000
H5	-0.576	0.800	0.875
H6	-0.576	0.800	-0.875
C7	1.338	1.225	0.000
H8	1.910	0.920	-0.873
H9	1.910	0.920	0.873
C10	1.174	2.733	0.000
H11	0.624	3.059	-0.878
H12	0.624	3.059	0.878
H13	2.137	3.233	0.000
Cl14	-1.391	-1.828	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0826	1.0826	1.5049	2.1260	2.1260	2.4919	2.7142	2.7142	3.8454	4.1600	4.1600	4.6461	1.7870
H2	1.0826		1.7659	2.1515	2.4782	3.0386	2.7628	3.0858	2.5373	4.1704	4.7182	4.3773	4.8482	2.3388
H3	1.0826	1.7659		2.1515	3.0386	2.4782	2.7628	2.5373	3.0858	4.1704	4.3773	4.7182	4.8482	2.3388
C4	1.5049	2.1515	2.1515		1.0867	1.0867	1.5169	2.1400	2.1400	2.5130	2.7670	2.7670	3.4604	2.7211
H5	2.1260	2.4782	3.0386	1.0867		1.7507	2.1469	3.0416	2.4887	2.7500	3.1015	2.5585	3.7473	2.8871
H6	2.1260	3.0386	2.4782	1.0867	1.7507		2.1469	2.4887	3.0416	2.7500	2.5585	3.1015	3.7473	2.8871
C7	2.4919	2.7628	2.7628	1.5169	2.1469	2.1469		1.0878	1.0878	1.5164	2.1550	2.1550	2.1604	4.0952
H8	2.7142	3.0858	2.5373	2.1400	3.0416	2.4887	1.0878		1.7468	2.1426	2.4960	3.0491	2.4822	4.3834
H9	2.7142	2.5373	3.0858	2.1400	2.4887	3.0416	1.0878	1.7468		2.1426	3.0491	2.4960	2.4822	4.3834
C10	3.8454	4.1704	4.1704	2.5130	2.7500	2.7500	1.5164	2.1426	2.1426		1.0859	1.0859	1.0851	5.2324
H11	4.1600	4.7182	4.3773	2.7670	3.1015	2.5585	2.1550	2.4960	3.0491	1.0859		1.7557	1.7574	5.3589
H12	4.1600	4.3773	4.7182	2.7670	2.5585	3.1015	2.1550	3.0491	2.4960	1.0859	1.7557		1.7574	5.3589
H13	4.6461	4.8482	4.8482	3.4604	3.7473	3.7473	2.1604	2.4822	2.4822	1.0851	1.7574	1.7574		6.1689
Cl14	1.7870	2.3388	2.3388	2.7211	2.8871	2.8871	4.0952	4.3834	4.3834	5.2324	5.3589	5.3589	6.1689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.175	C1	C4	H6	109.175
C1	C4	C7	111.105	H2	C1	H3	109.288
H2	C1	C4	111.465	H2	C1	Cl14	106.587
H3	C1	C4	111.465	H3	C1	Cl14	106.587
C4	C1	Cl14	111.215	C4	C7	H8	109.382
C4	C7	H9	109.382	C4	C7	C10	111.881
H5	C4	H6	107.317	H5	C4	C7	109.992
H6	C4	C7	109.992	C7	C10	H11	110.725
C7	C10	H12	110.725	C7	C10	H13	111.206
H8	C7	H9	106.816	H8	C7	C10	109.624
H9	C7	C10	109.624	H11	C10	H12	107.879
H11	C10	H13	108.091	H12	C10	H13	108.091

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

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ

States and conformations

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