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	hartrees
Energy at 0K	-616.527344
Energy at 298.15K	-616.537234
HF Energy	-616.115567
Nuclear repulsion energy	214.463430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3009	36.11
2	A'	3134	2998	18.30
3	A'	3067	2935	22.42
4	A'	3058	2926	23.77
5	A'	3045	2913	21.92
6	A'	1584	1516	6.90
7	A'	1571	1503	1.49
8	A'	1566	1499	1.17
9	A'	1554	1487	1.68
10	A'	1487	1423	2.52
11	A'	1440	1378	4.69
12	A'	1400	1339	17.69
13	A'	1319	1262	19.73
14	A'	1158	1108	3.64
15	A'	1097	1050	4.19
16	A'	1051	1005	5.41
17	A'	926	886	0.57
18	A'	701	671	41.29
19	A'	402	385	1.61
20	A'	325	311	3.83
21	A'	156	149	2.04
22	A"	3210	3072	14.50
23	A"	3143	3007	52.70
24	A"	3120	2985	15.64
25	A"	3084	2951	9.23
26	A"	1573	1505	7.34
27	A"	1373	1314	0.07
28	A"	1361	1302	1.32
29	A"	1296	1240	0.27
30	A"	1132	1083	0.39
31	A"	973	931	1.16
32	A"	827	791	0.00
33	A"	765	732	4.07
34	A"	250	239	0.04
35	A"	115	110	0.55
36	A"	104	99	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.256	-0.979	0.000
H2	0.785	-1.312	0.897
H3	0.785	-1.312	-0.897
C4	0.000	0.528	0.000
H5	-0.594	0.801	0.885
H6	-0.594	0.801	-0.885
C7	1.329	1.326	0.000
H8	1.923	1.044	-0.884
H9	1.923	1.044	0.884
C10	1.095	2.854	0.000
H11	0.526	3.161	-0.890
H12	0.526	3.161	0.890
H13	2.049	3.399	0.000
Cl14	-1.377	-1.951	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0934	1.0934	1.5284	2.1617	2.1617	2.5427	2.7668	2.7668	3.9238	4.2425	4.2425	4.7307	1.8999
H2	1.0934		1.7940	2.1920	2.5228	3.0888	2.8388	3.1652	2.6163	4.2725	4.8227	4.4796	4.9589	2.4261
H3	1.0934	1.7940		2.1920	3.0888	2.5228	2.8388	2.6163	3.1652	4.2725	4.4796	4.8227	4.9589	2.4261
C4	1.5284	2.1920	2.1920		1.1005	1.1005	1.5502	2.1789	2.1789	2.5709	2.8282	2.8282	3.5270	2.8356
H5	2.1617	2.5228	3.0888	1.1005		1.7704	2.1813	3.0870	2.5294	2.8024	3.1582	2.6123	3.8106	2.9946
H6	2.1617	3.0888	2.5228	1.1005	1.7704		2.1813	2.5294	3.0870	2.8024	2.6123	3.1582	3.8106	2.9946
C7	2.5427	2.8388	2.8388	1.5502	2.1813	2.1813		1.1024	1.1024	1.5457	2.1909	2.1909	2.1941	4.2497
H8	2.7668	3.1652	2.6163	2.1789	3.0870	2.5294	1.1024		1.7688	2.1783	2.5360	3.0950	2.5186	4.5434
H9	2.7668	2.6163	3.1652	2.1789	2.5294	3.0870	1.1024	1.7688		2.1783	3.0950	2.5360	2.5186	4.5434
C10	3.9238	4.2725	4.2725	2.5709	2.8024	2.8024	1.5457	2.1783	2.1783		1.0994	1.0994	1.0986	5.4035
H11	4.2425	4.8227	4.4796	2.8282	3.1582	2.6123	2.1909	2.5360	3.0950	1.0994		1.7794	1.7796	5.5263
H12	4.2425	4.4796	4.8227	2.8282	2.6123	3.1582	2.1909	3.0950	2.5360	1.0994	1.7794		1.7796	5.5263
H13	4.7307	4.9589	4.9589	3.5270	3.8106	3.8106	2.1941	2.5186	2.5186	1.0986	1.7796	1.7796		6.3526
Cl14	1.8999	2.4261	2.4261	2.8356	2.9946	2.9946	4.2497	4.5434	4.5434	5.4035	5.5263	5.5263	6.3526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.552	C1	C4	H6	109.552
C1	C4	C7	111.364	H2	C1	H3	110.252
H2	C1	C4	112.398	H2	C1	Cl14	105.080
H3	C1	C4	112.398	H3	C1	Cl14	105.080
C4	C1	Cl14	111.144	C4	C7	H8	109.296
C4	C7	H9	109.296	C4	C7	C10	112.288
H5	C4	H6	107.093	H5	C4	C7	109.591
H6	C4	C7	109.591	C7	C10	H11	110.715
C7	C10	H12	110.715	C7	C10	H13	111.019
H8	C7	H9	106.691	H8	C7	C10	109.555
H9	C7	C10	109.555	H11	C10	H12	108.046
H11	C10	H13	108.117	H12	C10	H13	108.117

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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