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	hartrees
Energy at 0K	-172.775071
Energy at 298.15K	-172.784780
Nuclear repulsion energy	160.437224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3007	58.57
2	A'	3119	2998	26.99
3	A'	3062	2943	26.62
4	A'	3036	2918	23.08
5	A'	3031	2914	42.92
6	A'	1534	1475	16.79
7	A'	1522	1463	1.85
8	A'	1519	1460	1.65
9	A'	1504	1445	2.30
10	A'	1437	1382	8.12
11	A'	1395	1341	5.26
12	A'	1355	1303	17.98
13	A'	1287	1237	10.35
14	A'	1133	1089	6.75
15	A'	1084	1042	5.54
16	A'	1041	1001	6.97
17	A'	911	875	2.76
18	A'	679	653	48.22
19	A'	391	376	2.43
20	A'	316	304	5.25
21	A'	151	145	1.97
22	A"	3201	3077	31.50
23	A"	3131	3009	98.42
24	A"	3116	2995	0.35
25	A"	3074	2954	10.37
26	A"	1520	1461	12.62
27	A"	1329	1277	0.01
28	A"	1311	1260	1.17
29	A"	1240	1192	0.57
30	A"	1095	1053	0.00
31	A"	942	906	1.88
32	A"	809	778	0.04
33	A"	761	731	10.52
34	A"	222	213	0.05
35	A"	102	98	0.19
36	A"	95	92	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.467	-0.080	0.000
H2	-1.746	-0.637	0.897
H3	-1.746	-0.637	-0.897
C4	0.000	0.343	0.000
H5	0.203	0.964	0.883
H6	0.203	0.964	-0.883
C7	0.943	-0.887	0.000
H8	0.734	-1.510	-0.883
H9	0.734	-1.510	0.883
C10	2.430	-0.476	0.000
H11	2.672	0.125	-0.887
H12	2.672	0.125	0.887
H13	3.085	-1.356	0.000
Cl14	-2.606	1.438	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0922	1.0922	1.5272	2.1583	2.1583	2.5415	2.7701	2.7701	3.9176	4.2388	4.2388	4.7282	1.8971
H2	1.0922		1.7934	2.1942	2.5223	3.0870	2.8452	3.1749	2.6295	4.2745	4.8256	4.4838	4.9660	2.4187
H3	1.0922	1.7934		2.1942	3.0870	2.5223	2.8452	2.6295	3.1749	4.2745	4.4838	4.8256	4.9660	2.4187
C4	1.5272	2.1942	2.1942		1.0982	1.0982	1.5495	2.1803	2.1803	2.5643	2.8242	2.8242	3.5222	2.8266
H5	2.1583	2.5223	3.0870	1.0982		1.7663	2.1796	3.0857	2.5305	2.7951	3.1523	2.6082	3.8040	2.9823
H6	2.1583	3.0870	2.5223	1.0982	1.7663		2.1796	2.5305	3.0857	2.7951	2.6082	3.1523	3.8040	2.9823
C7	2.5415	2.8452	2.8452	1.5495	2.1796	2.1796		1.1007	1.1007	1.5433	2.1914	2.1914	2.1934	4.2421
H8	2.7701	3.1749	2.6295	2.1803	3.0857	2.5305	1.1007		1.7653	2.1739	2.5357	3.0923	2.5158	4.5418
H9	2.7701	2.6295	3.1749	2.1803	2.5305	3.0857	1.1007	1.7653		2.1739	3.0923	2.5357	2.5158	4.5418
C10	3.9176	4.2745	4.2745	2.5643	2.7951	2.7951	1.5433	2.1739	2.1739		1.0982	1.0982	1.0976	5.3874
H11	4.2388	4.8256	4.4838	2.8242	3.1523	2.6082	2.1914	2.5357	3.0923	1.0982		1.7743	1.7751	5.5112
H12	4.2388	4.4838	4.8256	2.8242	2.6082	3.1523	2.1914	3.0923	2.5357	1.0982	1.7743		1.7751	5.5112
H13	4.7282	4.9660	4.9660	3.5222	3.8040	3.8040	2.1934	2.5158	2.5158	1.0976	1.7751	1.7751		6.3400
Cl14	1.8971	2.4187	2.4187	2.8266	2.9823	2.9823	4.2421	4.5418	4.5418	5.3874	5.5112	5.5112	6.3400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.502	C1	C4	H6	109.502
C1	C4	C7	111.391	H2	C1	H3	110.378
H2	C1	C4	112.741	H2	C1	Cl14	104.795
H3	C1	C4	112.741	H3	C1	Cl14	104.795
C4	C1	Cl14	110.806	C4	C7	H8	109.550
C4	C7	H9	109.550	C4	C7	C10	112.021
H5	C4	H6	107.063	H5	C4	C7	109.641
H6	C4	C7	109.641	C7	C10	H11	110.991
C7	C10	H12	110.991	C7	C10	H13	111.191
H8	C7	H9	106.626	H8	C7	C10	109.472
H9	C7	C10	109.472	H11	C10	H12	107.758
H11	C10	H13	107.880	H12	C10	H13	107.880

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

using model chemistry: B3LYP/LANL2DZ

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	-0.530
2	H	0.242
3	H	0.242
4	C	-0.254
5	H	0.198
6	H	0.198
7	C	-0.304
8	H	0.178
9	H	0.178
10	C	-0.637
11	H	0.198
12	H	0.198
13	H	0.204
14	Cl	-0.113

	x	y	z	Total
	2.041	-2.050	0.000	2.892
CHELPG
AIM
ESP

	x	y	z
x	8.875	-1.762	0.000
y	-1.762	7.637	0.000
z	0.000	0.000	5.792

<r²>	194.720
(<r²>)^1/2	13.954

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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