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	hartrees
Energy at 0K	-617.073034
Energy at 298.15K	-617.083001
HF Energy	-616.253633
Nuclear repulsion energy	219.499290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3003	29.29
2	A'	3125	2959	27.46
3	A'	3090	2926	22.39
4	A'	3079	2916	22.87
5	A'	3074	2911	16.40
6	A'	1550	1468	10.54
7	A'	1536	1455	2.66
8	A'	1529	1448	0.53
9	A'	1520	1440	1.17
10	A'	1451	1374	5.15
11	A'	1430	1354	10.74
12	A'	1386	1313	20.40
13	A'	1301	1232	5.29
14	A'	1152	1091	3.00
15	A'	1108	1050	2.00
16	A'	1068	1012	4.64
17	A'	931	881	1.46
18	A'	797	755	37.46
19	A'	405	383	1.25
20	A'	345	327	1.83
21	A'	160	151	1.46
22	A"	3194	3025	18.79
23	A"	3169	3001	40.76
24	A"	3146	2979	11.19
25	A"	3118	2953	5.38
26	A"	1542	1460	10.73
27	A"	1364	1292	0.03
28	A"	1348	1277	1.96
29	A"	1268	1201	0.81
30	A"	1151	1090	1.09
31	A"	958	908	1.29
32	A"	811	768	0.01
33	A"	749	710	4.68
34	A"	256	242	0.06
35	A"	114	108	0.55
36	A"	112	106	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.186	-0.995	0.000
H2	0.725	-1.326	0.888
H3	0.725	-1.326	-0.888
C4	0.000	0.509	0.000
H5	-0.584	0.800	0.879
H6	-0.584	0.800	-0.879
C7	1.339	1.244	0.000
H8	1.920	0.942	-0.878
H9	1.920	0.942	0.878
C10	1.163	2.760	0.000
H11	0.609	3.089	-0.883
H12	0.609	3.089	0.883
H13	2.127	3.273	0.000
Cl14	-1.388	-1.847	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0905	1.0905	1.5154	2.1414	2.1414	2.5185	2.7444	2.7444	3.8799	4.1991	4.1991	4.6887	1.7890
H2	1.0905		1.7759	2.1636	2.4962	3.0586	2.7873	3.1128	2.5632	4.2039	4.7577	4.4158	4.8890	2.3504
H3	1.0905	1.7759		2.1636	3.0586	2.4962	2.7873	2.5632	3.1128	4.2039	4.4158	4.7577	4.8890	2.3504
C4	1.5154	2.1636	2.1636		1.0948	1.0948	1.5272	2.1555	2.1555	2.5334	2.7934	2.7934	3.4876	2.7341
H5	2.1414	2.4962	3.0586	1.0948		1.7589	2.1603	3.0627	2.5081	2.7688	3.1252	2.5808	3.7736	2.9021
H6	2.1414	3.0586	2.4962	1.0948	1.7589		2.1603	2.5081	3.0627	2.7688	2.5808	3.1252	3.7736	2.9021
C7	2.5185	2.7873	2.7873	1.5272	2.1603	2.1603		1.0960	1.0960	1.5260	2.1712	2.1712	2.1766	4.1214
H8	2.7444	3.1128	2.5632	2.1555	3.0627	2.5081	1.0960		1.7567	2.1566	2.5157	3.0710	2.4997	4.4147
H9	2.7444	2.5632	3.1128	2.1555	2.5081	3.0627	1.0960	1.7567		2.1566	3.0710	2.5157	2.4997	4.4147
C10	3.8799	4.2039	4.2039	2.5334	2.7688	2.7688	1.5260	2.1566	2.1566		1.0930	1.0930	1.0924	5.2655
H11	4.1991	4.7577	4.4158	2.7934	3.1252	2.5808	2.1712	2.5157	3.0710	1.0930		1.7660	1.7662	5.3963
H12	4.1991	4.4158	4.7577	2.7934	2.5808	3.1252	2.1712	3.0710	2.5157	1.0930	1.7660		1.7662	5.3963
H13	4.6887	4.8890	4.8890	3.4876	3.7736	3.7736	2.1766	2.4997	2.4997	1.0924	1.7662	1.7662		6.2100
Cl14	1.7890	2.3504	2.3504	2.7341	2.9021	2.9021	4.1214	4.4147	4.4147	5.2655	5.3963	5.3963	6.2100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.188	C1	C4	H6	109.188
C1	C4	C7	111.739	H2	C1	H3	109.023
H2	C1	C4	111.206	H2	C1	Cl14	106.906
H3	C1	C4	111.206	H3	C1	Cl14	106.906
C4	C1	Cl14	111.398	C4	C7	H8	109.413
C4	C7	H9	109.413	C4	C7	C10	112.151
H5	C4	H6	106.887	H5	C4	C7	109.857
H6	C4	C7	109.857	C7	C10	H11	110.918
C7	C10	H12	110.918	C7	C10	H13	111.390
H8	C7	H9	106.530	H8	C7	C10	109.587
H9	C7	C10	109.587	H11	C10	H12	107.781
H11	C10	H13	107.840	H12	C10	H13	107.840

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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