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	hartrees
Energy at 0K	-617.671637
Energy at 298.15K	-617.681551
HF Energy	-617.456166
Nuclear repulsion energy	218.390263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	2997	34.64
2	A'	3130	2971	24.14
3	A'	3086	2929	26.73
4	A'	3079	2923	19.18
5	A'	3064	2908	20.43
6	A'	1562	1483	4.17
7	A'	1549	1470	1.56
8	A'	1540	1462	0.97
9	A'	1537	1459	0.69
10	A'	1463	1388	1.63
11	A'	1435	1363	8.63
12	A'	1384	1314	18.29
13	A'	1301	1235	15.26
14	A'	1150	1091	2.31
15	A'	1087	1032	1.42
16	A'	1051	997	4.74
17	A'	927	880	0.76
18	A'	758	719	46.87
19	A'	401	381	1.58
20	A'	337	320	2.98
21	A'	159	151	1.61
22	A"	3192	3029	18.83
23	A"	3153	2993	48.24
24	A"	3130	2971	13.49
25	A"	3096	2939	8.94
26	A"	1552	1473	6.71
27	A"	1360	1291	0.15
28	A"	1343	1275	1.06
29	A"	1267	1203	0.35
30	A"	1139	1081	0.39
31	A"	956	908	1.01
32	A"	811	770	0.00
33	A"	757	719	3.72
34	A"	258	245	0.03
35	A"	116	110	0.52
36	A"	110	105	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.157	-1.001	0.000
H2	0.709	-1.329	0.883
H3	0.709	-1.329	-0.883
C4	0.000	0.523	0.000
H5	-0.573	0.817	0.884
H6	-0.573	0.817	-0.884
C7	1.361	1.243	0.000
H8	1.933	0.937	-0.883
H9	1.933	0.937	0.883
C10	1.214	2.776	0.000
H11	0.663	3.111	-0.884
H12	0.663	3.111	0.884
H13	2.188	3.271	0.000
Cl14	-1.415	-1.858	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0917	1.0917	1.5320	2.1489	2.1489	2.5468	2.7726	2.7726	3.9218	4.2354	4.2354	4.7299	1.7907
H2	1.0917		1.7664	2.1710	2.4993	3.0610	2.7973	3.1233	2.5762	4.2296	4.7786	4.4400	4.9124	2.3596
H3	1.0917	1.7664		2.1710	3.0610	2.4993	2.7973	2.5762	3.1233	4.2296	4.4400	4.7786	4.9124	2.3596
C4	1.5320	2.1710	2.1710		1.0935	1.0935	1.5403	2.1648	2.1648	2.5592	2.8134	2.8134	3.5128	2.7698
H5	2.1489	2.4993	3.0610	1.0935		1.7681	2.1689	3.0680	2.5083	2.7949	3.1485	2.6055	3.7984	2.9404
H6	2.1489	3.0610	2.4993	1.0935	1.7681		2.1689	2.5083	3.0680	2.7949	2.6055	3.1485	3.7984	2.9404
C7	2.5468	2.7973	2.7973	1.5403	2.1689	2.1689		1.0950	1.0950	1.5398	2.1805	2.1805	2.1897	4.1626
H8	2.7726	3.1233	2.5762	2.1648	3.0680	2.5083	1.0950		1.7652	2.1626	2.5168	3.0747	2.5079	4.4497
H9	2.7726	2.5762	3.1233	2.1648	2.5083	3.0680	1.0950	1.7652		2.1626	3.0747	2.5168	2.5079	4.4497
C10	3.9218	4.2296	4.2296	2.5592	2.7949	2.7949	1.5398	2.1626	2.1626		1.0934	1.0934	1.0932	5.3278
H11	4.2354	4.7786	4.4400	2.8134	3.1485	2.6055	2.1805	2.5168	3.0747	1.0934		1.7671	1.7701	5.4577
H12	4.2354	4.4400	4.7786	2.8134	2.6055	3.1485	2.1805	3.0747	2.5168	1.0934	1.7671		1.7701	5.4577
H13	4.7299	4.9124	4.9124	3.5128	3.7984	3.7984	2.1897	2.5079	2.5079	1.0932	1.7701	1.7701		6.2682
Cl14	1.7907	2.3596	2.3596	2.7698	2.9404	2.9404	4.1626	4.4497	4.4497	5.3278	5.4577	5.4577	6.2682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	108.720	C1	C4	H6	108.720
C1	C4	C7	111.985	H2	C1	H3	108.009
H2	C1	C4	110.561	H2	C1	Cl14	107.402
H3	C1	C4	110.561	H3	C1	Cl14	107.402
C4	C1	Cl14	112.714	C4	C7	H8	109.299
C4	C7	H9	109.299	C4	C7	C10	112.375
H5	C4	H6	107.895	H5	C4	C7	109.712
H6	C4	C7	109.712	C7	C10	H11	110.654
C7	C10	H12	110.654	C7	C10	H13	111.401
H8	C7	H9	107.420	H8	C7	C10	109.161
H9	C7	C10	109.161	H11	C10	H12	107.812
H11	C10	H13	108.096	H12	C10	H13	108.096

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

using model chemistry: B2PLYP/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	-0.374
2	H	0.199
3	H	0.199
4	C	-0.273
5	H	0.167
6	H	0.167
7	C	-0.284
8	H	0.148
9	H	0.148
10	C	-0.460
11	H	0.155
12	H	0.155
13	H	0.157
14	Cl	-0.104

	x	y	z
x	8.208	1.562	0.000
y	1.562	8.627	0.000
z	0.000	0.000	6.460

<r²>	257.718
(<r²>)^1/2	16.054

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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