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	hartrees
Energy at 0K	-617.629829
Energy at 298.15K	-617.639563
Nuclear repulsion energy	217.621244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3026	27.06
2	A'	3010	2979	23.45
3	A'	2980	2949	25.50
4	A'	2975	2944	18.97
5	A'	2959	2928	15.76
6	A'	1462	1447	3.98
7	A'	1447	1433	1.21
8	A'	1436	1421	0.50
9	A'	1431	1417	0.32
10	A'	1362	1348	1.38
11	A'	1336	1322	6.01
12	A'	1290	1277	13.43
13	A'	1215	1203	17.20
14	A'	1092	1080	1.26
15	A'	1046	1035	1.54
16	A'	1012	1001	5.84
17	A'	885	876	1.54
18	A'	731	723	44.44
19	A'	382	378	1.54
20	A'	324	321	2.75
21	A'	151	149	1.37
22	A"	3072	3040	17.80
23	A"	3052	3020	34.46
24	A"	3025	2994	11.12
25	A"	2992	2961	6.13
26	A"	1452	1437	6.24
27	A"	1283	1270	0.20
28	A"	1263	1250	0.62
29	A"	1190	1178	0.42
30	A"	1063	1052	0.24
31	A"	900	890	1.10
32	A"	766	758	0.00
33	A"	722	715	4.70
34	A"	252	249	0.02
35	A"	115	114	0.39
36	A"	107	106	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.181	-0.994	0.000
H2	0.721	-1.341	0.894
H3	0.721	-1.341	-0.894
C4	0.000	0.519	0.000
H5	-0.590	0.814	0.885
H6	-0.590	0.814	-0.885
C7	1.351	1.252	0.000
H8	1.938	0.941	-0.884
H9	1.938	0.941	0.884
C10	1.190	2.777	0.000
H11	0.635	3.118	-0.890
H12	0.635	3.118	0.890
H13	2.169	3.282	0.000
Cl14	-1.406	-1.863	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.1004	1.1004	1.5236	2.1560	2.1560	2.5324	2.7592	2.7592	3.9033	4.2317	4.2317	4.7155	1.8100
H2	1.1004		1.7886	2.1855	2.5221	3.0868	2.8142	3.1385	2.5864	4.2395	4.8032	4.4597	4.9261	2.3659
H3	1.1004	1.7886		2.1855	3.0868	2.5221	2.8142	2.5864	3.1385	4.2395	4.4597	4.8032	4.9261	2.3659
C4	1.5236	2.1855	2.1855		1.1041	1.1041	1.5371	2.1717	2.1717	2.5523	2.8198	2.8198	3.5128	2.7660
H5	2.1560	2.5221	3.0868	1.1041		1.7709	2.1775	3.0881	2.5312	2.7933	3.1557	2.6091	3.8057	2.9358
H6	2.1560	3.0868	2.5221	1.1041	1.7709		2.1775	2.5312	3.0881	2.7933	2.6091	3.1557	3.8057	2.9358
C7	2.5324	2.8142	2.8142	1.5371	2.1775	2.1775		1.1057	1.1057	1.5331	2.1877	2.1877	2.1886	4.1602
H8	2.7592	3.1385	2.5864	2.1717	3.0881	2.5312	1.1057		1.7673	2.1703	2.5374	3.0956	2.5128	4.4533
H9	2.7592	2.5864	3.1385	2.1717	2.5312	3.0881	1.1057	1.7673		2.1703	3.0956	2.5374	2.5128	4.4533
C10	3.9033	4.2395	4.2395	2.5523	2.7933	2.7933	1.5331	2.1703	2.1703		1.1028	1.1028	1.1016	5.3168
H11	4.2317	4.8032	4.4597	2.8198	3.1557	2.6091	2.1877	2.5374	3.0956	1.1028		1.7793	1.7808	5.4563
H12	4.2317	4.4597	4.8032	2.8198	2.6091	3.1557	2.1877	3.0956	2.5374	1.1028	1.7793		1.7808	5.4563
H13	4.7155	4.9261	4.9261	3.5128	3.8057	3.8057	2.1886	2.5128	2.5128	1.1016	1.7808	1.7808		6.2654
Cl14	1.8100	2.3659	2.3659	2.7660	2.9358	2.9358	4.1602	4.4533	4.4533	5.3168	5.4563	5.4563	6.2654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.225	C1	C4	H6	109.225
C1	C4	C7	111.668	H2	C1	H3	108.716
H2	C1	C4	111.783	H2	C1	Cl14	106.186
H3	C1	C4	111.783	H3	C1	Cl14	106.186
C4	C1	Cl14	111.863	C4	C7	H8	109.433
C4	C7	H9	109.433	C4	C7	C10	112.474
H5	C4	H6	106.628	H5	C4	C7	109.980
H6	C4	C7	109.980	C7	C10	H11	111.144
C7	C10	H12	111.144	C7	C10	H13	111.283
H8	C7	H9	106.100	H8	C7	C10	109.600
H9	C7	C10	109.600	H11	C10	H12	107.553
H11	C10	H13	107.772	H12	C10	H13	107.772

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.216
2	H	0.155
3	H	0.155
4	C	-0.172
5	H	0.127
6	H	0.127
7	C	-0.200
8	H	0.113
9	H	0.113
10	C	-0.412
11	H	0.131
12	H	0.131
13	H	0.128
14	Cl	-0.178

	x	y	z	Total
	1.850	1.404	0.000	2.323
CHELPG
AIM
ESP

	x	y	z
x	8.961	1.702	0.000
y	1.702	9.895	0.000
z	0.000	0.000	7.159

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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