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	hartrees
Energy at 0K	-617.674856
Energy at 298.15K	-617.684614
Nuclear repulsion energy	217.461104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3010	39.20
2	A'	3010	2979	31.53
3	A'	2972	2941	36.20
4	A'	2967	2936	21.57
5	A'	2951	2920	20.17
6	A'	1479	1464	9.32
7	A'	1465	1450	2.79
8	A'	1453	1438	0.37
9	A'	1449	1433	0.54
10	A'	1379	1365	3.32
11	A'	1352	1338	8.26
12	A'	1312	1299	21.10
13	A'	1239	1226	9.99
14	A'	1099	1087	2.96
15	A'	1048	1037	2.35
16	A'	1015	1004	6.56
17	A'	890	880	1.46
18	A'	717	710	50.16
19	A'	387	383	1.50
20	A'	324	321	3.07
21	A'	153	152	1.65
22	A"	3069	3037	25.34
23	A"	3036	3005	54.13
24	A"	3012	2981	13.45
25	A"	2978	2947	7.20
26	A"	1472	1457	10.25
27	A"	1304	1290	0.10
28	A"	1284	1270	1.60
29	A"	1202	1190	1.05
30	A"	1085	1074	0.97
31	A"	914	904	1.72
32	A"	775	767	0.02
33	A"	726	718	5.42
34	A"	252	250	0.04
35	A"	111	110	0.01
36	A"	110	108	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.192	-0.990	0.000
H2	0.732	-1.334	0.893
H3	0.732	-1.334	-0.893
C4	0.000	0.518	0.000
H5	-0.593	0.809	0.884
H6	-0.593	0.809	-0.884
C7	1.342	1.265	0.000
H8	1.934	0.961	-0.882
H9	1.934	0.961	0.882
C10	1.169	2.786	0.000
H11	0.613	3.127	-0.888
H12	0.613	3.127	0.888
H13	2.142	3.301	0.000
Cl14	-1.396	-1.877	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0988	1.0988	1.5202	2.1530	2.1530	2.5312	2.7601	2.7601	3.9004	4.2324	4.2324	4.7129	1.8191
H2	1.0988		1.7865	2.1826	2.5195	3.0834	2.8152	3.1409	2.5908	4.2386	4.8049	4.4623	4.9262	2.3707
H3	1.0988	1.7865		2.1826	3.0834	2.5195	2.8152	2.5908	3.1409	4.2386	4.4623	4.8049	4.9262	2.3707
C4	1.5202	2.1826	2.1826		1.1036	1.1036	1.5360	2.1714	2.1714	2.5517	2.8232	2.8232	3.5117	2.7718
H5	2.1530	2.5195	3.0834	1.1036		1.7686	2.1754	3.0866	2.5309	2.7915	3.1569	2.6122	3.8036	2.9396
H6	2.1530	3.0834	2.5195	1.1036	1.7686		2.1754	2.5309	3.0866	2.7915	2.6122	3.1569	3.8036	2.9396
C7	2.5312	2.8152	2.8152	1.5360	2.1754	2.1754		1.1051	1.1051	1.5311	2.1879	2.1879	2.1873	4.1674
H8	2.7601	3.1409	2.5908	2.1714	3.0866	2.5309	1.1051		1.7650	2.1669	2.5368	3.0938	2.5093	4.4631
H9	2.7601	2.5908	3.1409	2.1714	2.5309	3.0866	1.1051	1.7650		2.1669	3.0938	2.5368	2.5093	4.4631
C10	3.9004	4.2386	4.2386	2.5517	2.7915	2.7915	1.5311	2.1669	2.1669		1.1020	1.1020	1.1009	5.3217
H11	4.2324	4.8049	4.4623	2.8232	3.1569	2.6122	2.1879	2.5368	3.0938	1.1020		1.7769	1.7771	5.4642
H12	4.2324	4.4623	4.8049	2.8232	2.6122	3.1569	2.1879	3.0938	2.5368	1.1020	1.7769		1.7771	5.4642
H13	4.7129	4.9262	4.9262	3.5117	3.8036	3.8036	2.1873	2.5093	2.5093	1.1009	1.7771	1.7771		6.2708
Cl14	1.8191	2.3707	2.3707	2.7718	2.9396	2.9396	4.1674	4.4631	4.4631	5.3217	5.4642	5.4642	6.2708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.255	C1	C4	H6	109.255
C1	C4	C7	111.831	H2	C1	H3	108.768
H2	C1	C4	111.884	H2	C1	Cl14	106.030
H3	C1	C4	111.884	H3	C1	Cl14	106.030
C4	C1	Cl14	111.899	C4	C7	H8	109.516
C4	C7	H9	109.516	C4	C7	C10	112.600
H5	C4	H6	106.508	H5	C4	C7	109.922
H6	C4	C7	109.922	C7	C10	H11	111.352
C7	C10	H12	111.352	C7	C10	H13	111.363
H8	C7	H9	105.978	H8	C7	C10	109.508
H9	C7	C10	109.508	H11	C10	H12	107.457
H11	C10	H13	107.556	H12	C10	H13	107.556

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.508
2	H	0.262
3	H	0.262
4	C	-0.410
5	H	0.232
6	H	0.232
7	C	-0.427
8	H	0.214
9	H	0.214
10	C	-0.636
11	H	0.218
12	H	0.218
13	H	0.221
14	Cl	-0.092

	x	y	z	Total
	1.954	1.502	0.000	2.464
CHELPG
AIM
ESP

	x	y	z
x	9.248	1.867	0.000
y	1.867	10.008	0.000
z	0.000	0.000	6.971

<r²>	259.976
(<r²>)^1/2	16.124

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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