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	hartrees
Energy at 0K	-617.717047
Energy at 298.15K	-617.726942
Nuclear repulsion energy	218.982057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2998	31.49
2	A'	3116	2963	24.80
3	A'	3075	2924	27.36
4	A'	3069	2918	20.31
5	A'	3053	2903	19.39
6	A'	1538	1463	6.02
7	A'	1525	1450	2.37
8	A'	1516	1442	0.82
9	A'	1513	1439	0.52
10	A'	1442	1371	2.67
11	A'	1419	1350	8.92
12	A'	1366	1299	18.55
13	A'	1284	1221	11.47
14	A'	1143	1087	2.70
15	A'	1092	1038	1.36
16	A'	1057	1006	5.61
17	A'	924	879	1.66
18	A'	766	729	47.57
19	A'	399	379	1.64
20	A'	338	322	2.90
21	A'	158	150	1.63
22	A"	3178	3022	18.19
23	A"	3146	2992	43.44
24	A"	3121	2968	13.36
25	A"	3087	2936	7.71
26	A"	1529	1454	8.34
27	A"	1345	1279	0.16
28	A"	1327	1262	1.04
29	A"	1249	1188	0.51
30	A"	1127	1072	0.36
31	A"	944	898	1.38
32	A"	801	761	0.00
33	A"	750	713	5.09
34	A"	259	246	0.03
35	A"	116	110	0.53
36	A"	112	106	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.154	-0.998	0.000
H2	0.705	-1.329	0.885
H3	0.705	-1.329	-0.885
C4	0.000	0.522	0.000
H5	-0.572	0.818	0.886
H6	-0.572	0.818	-0.886
C7	1.361	1.232	0.000
H8	1.932	0.923	-0.884
H9	1.932	0.923	0.884
C10	1.218	2.760	0.000
H11	0.667	3.097	-0.885
H12	0.667	3.097	0.885
H13	2.196	3.252	0.000
Cl14	-1.415	-1.845	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0937	1.0937	1.5270	2.1463	2.1463	2.5357	2.7631	2.7631	3.9055	4.2199	4.2199	4.7150	1.7833
H2	1.0937		1.7697	2.1689	2.4975	3.0615	2.7880	3.1160	2.5651	4.2151	4.7662	4.4256	4.8984	2.3543
H3	1.0937	1.7697		2.1689	3.0615	2.4975	2.7880	2.5651	3.1160	4.2151	4.4256	4.7662	4.8984	2.3543
C4	1.5270	2.1689	2.1689		1.0953	1.0953	1.5357	2.1625	2.1625	2.5484	2.8031	2.8031	3.5039	2.7578
H5	2.1463	2.4975	3.0615	1.0953		1.7716	2.1669	3.0685	2.5066	2.7862	3.1406	2.5941	3.7912	2.9302
H6	2.1463	3.0615	2.4975	1.0953	1.7716		2.1669	2.5066	3.0685	2.7862	2.5941	3.1406	3.7912	2.9302
C7	2.5357	2.7880	2.7880	1.5357	2.1669	2.1669		1.0967	1.0967	1.5348	2.1774	2.1774	2.1858	4.1449
H8	2.7631	3.1160	2.5651	2.1625	3.0685	2.5066	1.0967		1.7684	2.1600	2.5145	3.0743	2.5051	4.4331
H9	2.7631	2.5651	3.1160	2.1625	2.5066	3.0685	1.0967	1.7684		2.1600	3.0743	2.5145	2.5051	4.4331
C10	3.9055	4.2151	4.2151	2.5484	2.7862	2.7862	1.5348	2.1600	2.1600		1.0951	1.0951	1.0946	5.3050
H11	4.2199	4.7662	4.4256	2.8031	3.1406	2.5941	2.1774	2.5145	3.0743	1.0951		1.7692	1.7729	5.4351
H12	4.2199	4.4256	4.7662	2.8031	2.5941	3.1406	2.1774	3.0743	2.5145	1.0951	1.7692		1.7729	5.4351
H13	4.7150	4.8984	4.8984	3.5039	3.7912	3.7912	2.1858	2.5051	2.5051	1.0946	1.7729	1.7729		6.2469
Cl14	1.7833	2.3543	2.3543	2.7578	2.9302	2.9302	4.1449	4.4331	4.4331	5.3050	5.4351	5.4351	6.2469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	108.748	C1	C4	H6	108.748
C1	C4	C7	111.776	H2	C1	H3	108.005
H2	C1	C4	110.618	H2	C1	Cl14	107.403
H3	C1	C4	110.618	H3	C1	Cl14	107.403
C4	C1	Cl14	112.606	C4	C7	H8	109.338
C4	C7	H9	109.338	C4	C7	C10	112.188
H5	C4	H6	107.948	H5	C4	C7	109.766
H6	C4	C7	109.766	C7	C10	H11	110.664
C7	C10	H12	110.664	C7	C10	H13	111.363
H8	C7	H9	107.463	H8	C7	C10	109.199
H9	C7	C10	109.199	H11	C10	H12	107.767
H11	C10	H13	108.127	H12	C10	H13	108.127

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.432
2	H	0.215
3	H	0.215
4	C	-0.305
5	H	0.184
6	H	0.184
7	C	-0.320
8	H	0.166
9	H	0.166
10	C	-0.514
11	H	0.173
12	H	0.173
13	H	0.175
14	Cl	-0.078

	x	y	z	Total
	1.935	1.423	0.000	2.401
CHELPG
AIM
ESP

	x	y	z
x	8.272	1.560	0.000
y	1.560	8.751	0.000
z	0.000	0.000	6.515

<r²>	255.945
(<r²>)^1/2	15.998

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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