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	hartrees
Energy at 0K	-616.908151
Energy at 298.15K	-616.918125
HF Energy	-616.200649
Nuclear repulsion energy	218.914147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	2986	30.33
2	A'	3151	2958	21.46
3	A'	3107	2917	22.07
4	A'	3099	2909	18.31
5	A'	3087	2898	18.18
6	A'	1574	1477	5.83
7	A'	1560	1464	1.40
8	A'	1555	1459	1.87
9	A'	1550	1455	0.72
10	A'	1478	1387	3.11
11	A'	1462	1372	8.67
12	A'	1403	1317	17.06
13	A'	1314	1234	9.63
14	A'	1165	1093	2.25
15	A'	1114	1046	1.09
16	A'	1075	1009	3.90
17	A'	939	882	1.01
18	A'	799	750	36.59
19	A'	408	383	1.37
20	A'	346	325	2.12
21	A'	162	152	1.53
22	A"	3211	3014	17.02
23	A"	3177	2982	41.41
24	A"	3153	2960	13.95
25	A"	3123	2931	7.54
26	A"	1560	1464	7.59
27	A"	1370	1286	0.13
28	A"	1356	1273	1.23
29	A"	1283	1205	0.33
30	A"	1158	1087	0.44
31	A"	967	908	0.93
32	A"	819	769	0.00
33	A"	759	713	3.72
34	A"	257	241	0.04
35	A"	116	109	0.55
36	A"	110	104	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.176	-0.995	0.000
H2	0.717	-1.330	0.887
H3	0.717	-1.330	-0.887
C4	0.000	0.515	0.000
H5	-0.583	0.811	0.880
H6	-0.583	0.811	-0.880
C7	1.349	1.239	0.000
H8	1.929	0.930	-0.879
H9	1.929	0.930	0.879
C10	1.191	2.759	0.000
H11	0.640	3.095	-0.885
H12	0.640	3.095	0.885
H13	2.165	3.258	0.000
Cl14	-1.404	-1.846	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0915	1.0915	1.5202	2.1475	2.1475	2.5231	2.7475	2.7475	3.8892	4.2100	4.2100	4.6953	1.7942
H2	1.0915		1.7732	2.1693	2.5050	3.0653	2.7905	3.1133	2.5644	4.2116	4.7672	4.4259	4.8927	2.3556
H3	1.0915	1.7732		2.1693	3.0653	2.5050	2.7905	2.5644	3.1133	4.2116	4.4259	4.7672	4.8927	2.3556
C4	1.5202	2.1693	2.1693		1.0962	1.0962	1.5306	2.1597	2.1597	2.5407	2.8012	2.8012	3.4944	2.7467
H5	2.1475	2.5050	3.0653	1.0962		1.7601	2.1650	3.0684	2.5142	2.7778	3.1344	2.5903	3.7830	2.9168
H6	2.1475	3.0653	2.5050	1.0962	1.7601		2.1650	2.5142	3.0684	2.7778	2.5903	3.1344	3.7830	2.9168
C7	2.5231	2.7905	2.7905	1.5306	2.1650	2.1650		1.0977	1.0977	1.5286	2.1746	2.1746	2.1780	4.1342
H8	2.7475	3.1133	2.5644	2.1597	3.0684	2.5142	1.0977		1.7577	2.1600	2.5199	3.0758	2.5003	4.4250
H9	2.7475	2.5644	3.1133	2.1597	2.5142	3.0684	1.0977	1.7577		2.1600	3.0758	2.5199	2.5003	4.4250
C10	3.8892	4.2116	4.2116	2.5407	2.7778	2.7778	1.5286	2.1600	2.1600		1.0950	1.0950	1.0941	5.2859
H11	4.2100	4.7672	4.4259	2.8012	3.1344	2.5903	2.1746	2.5199	3.0758	1.0950		1.7696	1.7705	5.4192
H12	4.2100	4.4259	4.7672	2.8012	2.5903	3.1344	2.1746	3.0758	2.5199	1.0950	1.7696		1.7705	5.4192
H13	4.6953	4.8927	4.8927	3.4944	3.7830	3.7830	2.1780	2.5003	2.5003	1.0941	1.7705	1.7705		6.2278
Cl14	1.7942	2.3556	2.3556	2.7467	2.9168	2.9168	4.1342	4.4250	4.4250	5.2859	5.4192	5.4192	6.2278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.251	C1	C4	H6	109.251
C1	C4	C7	111.584	H2	C1	H3	108.638
H2	C1	C4	111.264	H2	C1	Cl14	106.897
H3	C1	C4	111.264	H3	C1	Cl14	106.897
C4	C1	Cl14	111.667	C4	C7	H8	109.412
C4	C7	H9	109.412	C4	C7	C10	112.305
H5	C4	H6	106.804	H5	C4	C7	109.914
H6	C4	C7	109.914	C7	C10	H11	110.887
C7	C10	H12	110.887	C7	C10	H13	111.205
H8	C7	H9	106.389	H8	C7	C10	109.573
H9	C7	C10	109.573	H11	C10	H12	107.813
H11	C10	H13	107.955	H12	C10	H13	107.955

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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