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	hartrees
Energy at 0K	-617.971773
Energy at 298.15K	-617.981646
Nuclear repulsion energy	218.211401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3019	28.49
2	A'	3083	2975	24.45
3	A'	3048	2941	24.14
4	A'	3040	2934	23.29
5	A'	3027	2921	23.73
6	A'	1482	1431	5.79
7	A'	1470	1418	1.09
8	A'	1465	1414	0.45
9	A'	1461	1410	0.97
10	A'	1399	1350	1.97
11	A'	1385	1337	6.52
12	A'	1325	1279	11.49
13	A'	1244	1200	16.57
14	A'	1124	1085	1.18
15	A'	1083	1045	1.27
16	A'	1047	1010	4.55
17	A'	912	880	1.56
18	A'	751	724	46.10
19	A'	395	381	1.47
20	A'	333	322	2.87
21	A'	156	150	1.40
22	A"	3150	3039	16.94
23	A"	3122	3013	38.35
24	A"	3096	2988	14.30
25	A"	3062	2955	7.87
26	A"	1470	1419	7.46
27	A"	1316	1270	0.20
28	A"	1294	1249	0.49
29	A"	1217	1174	0.53
30	A"	1088	1050	0.19
31	A"	924	892	1.13
32	A"	789	762	0.00
33	A"	747	721	5.00
34	A"	258	249	0.04
35	A"	117	112	0.34
36	A"	110	106	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.188	-0.990	0.000
H2	0.730	-1.335	0.893
H3	0.730	-1.335	-0.893
C4	0.000	0.515	0.000
H5	-0.594	0.805	0.884
H6	-0.594	0.805	-0.884
C7	1.336	1.260	0.000
H8	1.927	0.955	-0.882
H9	1.927	0.955	0.882
C10	1.167	2.776	0.000
H11	0.611	3.118	-0.889
H12	0.611	3.118	0.889
H13	2.142	3.288	0.000
Cl14	-1.390	-1.867	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0996	1.0996	1.5167	2.1483	2.1483	2.5257	2.7533	2.7533	3.8908	4.2234	4.2234	4.7024	1.8064
H2	1.0996		1.7850	2.1802	2.5166	3.0803	2.8107	3.1344	2.5838	4.2295	4.7971	4.4542	4.9154	2.3612
H3	1.0996	1.7850		2.1802	3.0803	2.5166	2.8107	2.5838	3.1344	4.2295	4.4542	4.7971	4.9154	2.3612
C4	1.5167	2.1802	2.1802		1.1035	1.1035	1.5293	2.1643	2.1643	2.5442	2.8169	2.8169	3.5034	2.7588
H5	2.1483	2.5166	3.0803	1.1035		1.7676	2.1702	3.0812	2.5251	2.7866	3.1526	2.6073	3.7982	2.9258
H6	2.1483	3.0803	2.5166	1.1035	1.7676		2.1702	2.5251	3.0812	2.7866	2.6073	3.1526	3.7982	2.9258
C7	2.5257	2.8107	2.8107	1.5293	2.1702	2.1702		1.1051	1.1051	1.5249	2.1824	2.1824	2.1818	4.1490
H8	2.7533	3.1344	2.5838	2.1643	3.0812	2.5251	1.1051		1.7639	2.1617	2.5317	3.0894	2.5035	4.4438
H9	2.7533	2.5838	3.1344	2.1643	2.5251	3.0812	1.1051	1.7639		2.1617	3.0894	2.5317	2.5035	4.4438
C10	3.8908	4.2295	4.2295	2.5442	2.7866	2.7866	1.5249	2.1617	2.1617		1.1023	1.1023	1.1009	5.3012
H11	4.2234	4.7971	4.4542	2.8169	3.1526	2.6073	2.1824	2.5317	3.0894	1.1023		1.7771	1.7780	5.4449
H12	4.2234	4.4542	4.7971	2.8169	2.6073	3.1526	2.1824	3.0894	2.5317	1.1023	1.7771		1.7780	5.4449
H13	4.7024	4.9154	4.9154	3.5034	3.7982	3.7982	2.1818	2.5035	2.5035	1.1009	1.7780	1.7780		6.2493
Cl14	1.8064	2.3612	2.3612	2.7588	2.9258	2.9258	4.1490	4.4438	4.4438	5.3012	5.4449	5.4449	6.2493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.127	C1	C4	H6	109.127
C1	C4	C7	112.023	H2	C1	H3	108.524
H2	C1	C4	111.892	H2	C1	Cl14	106.124
H3	C1	C4	111.892	H3	C1	Cl14	106.124
C4	C1	Cl14	111.938	C4	C7	H8	109.425
C4	C7	H9	109.425	C4	C7	C10	112.818
H5	C4	H6	106.437	H5	C4	C7	109.982
H6	C4	C7	109.982	C7	C10	H11	111.320
C7	C10	H12	111.320	C7	C10	H13	111.354
H8	C7	H9	105.890	H8	C7	C10	109.524
H9	C7	C10	109.524	H11	C10	H12	107.432
H11	C10	H13	107.607	H12	C10	H13	107.607

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.101
2	H	0.088
3	H	0.088
4	C	-0.047
5	H	0.050
6	H	0.050
7	C	-0.119
8	H	0.039
9	H	0.039
10	C	-0.073
11	H	0.045
12	H	0.045
13	H	0.042
14	Cl	-0.147

	x	y	z	Total
	1.831	1.373	0.000	2.288
CHELPG
AIM
ESP

<r²>	257.548
(<r²>)^1/2	16.048

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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