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	hartrees
Energy at 0K	-617.956980
Energy at 298.15K	-617.966844
Nuclear repulsion energy	218.475985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3005	31.55
2	A'	3097	2969	25.02
3	A'	3060	2933	24.43
4	A'	3052	2925	23.48
5	A'	3038	2911	19.78
6	A'	1519	1455	5.52
7	A'	1506	1443	1.92
8	A'	1499	1436	0.82
9	A'	1494	1432	0.53
10	A'	1424	1365	2.14
11	A'	1402	1344	8.32
12	A'	1350	1294	17.17
13	A'	1269	1217	12.51
14	A'	1130	1083	2.63
15	A'	1077	1032	1.56
16	A'	1042	998	5.75
17	A'	914	876	1.47
18	A'	753	721	48.00
19	A'	395	379	1.69
20	A'	334	320	3.04
21	A'	157	150	1.64
22	A"	3162	3030	18.24
23	A"	3131	3000	43.69
24	A"	3108	2979	12.52
25	A"	3073	2946	8.06
26	A"	1510	1447	7.51
27	A"	1332	1277	0.15
28	A"	1313	1259	0.91
29	A"	1235	1184	0.49
30	A"	1113	1067	0.29
31	A"	935	896	1.35
32	A"	794	761	0.00
33	A"	744	713	5.25
34	A"	256	245	0.03
35	A"	114	109	0.56
36	A"	110	105	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.181	-0.990	0.000
H2	0.719	-1.332	0.887
H3	0.719	-1.332	-0.887
C4	0.000	0.517	0.000
H5	-0.586	0.811	0.879
H6	-0.586	0.811	-0.879
C7	1.344	1.250	0.000
H8	1.929	0.943	-0.878
H9	1.929	0.943	0.878
C10	1.185	2.769	0.000
H11	0.635	3.110	-0.884
H12	0.635	3.110	0.884
H13	2.158	3.270	0.000
Cl14	-1.401	-1.860	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0926	1.0926	1.5179	2.1454	2.1454	2.5242	2.7497	2.7497	3.8902	4.2183	4.2183	4.6960	1.8047
H2	1.0926		1.7745	2.1734	2.5087	3.0682	2.8011	3.1230	2.5766	4.2213	4.7826	4.4426	4.9024	2.3573
H3	1.0926	1.7745		2.1734	3.0682	2.5087	2.8011	2.5766	3.1230	4.2213	4.4426	4.7826	4.9024	2.3573
C4	1.5179	2.1734	2.1734		1.0967	1.0967	1.5309	2.1612	2.1612	2.5441	2.8116	2.8116	3.4974	2.7591
H5	2.1454	2.5087	3.0682	1.0967		1.7587	2.1660	3.0704	2.5180	2.7827	3.1442	2.6033	3.7881	2.9271
H6	2.1454	3.0682	2.5087	1.0967	1.7587		2.1660	2.5180	3.0704	2.7827	2.6033	3.1442	3.7881	2.9271
C7	2.5242	2.8011	2.8011	1.5309	2.1660	2.1660		1.0983	1.0983	1.5266	2.1775	2.1775	2.1772	4.1480
H8	2.7497	3.1230	2.5766	2.1612	3.0704	2.5180	1.0983		1.7552	2.1578	2.5236	3.0775	2.4973	4.4394
H9	2.7497	2.5766	3.1230	2.1612	2.5180	3.0704	1.0983	1.7552		2.1578	3.0775	2.5236	2.4973	4.4394
C10	3.8902	4.2213	4.2213	2.5441	2.7827	2.7827	1.5266	2.1578	2.1578		1.0954	1.0954	1.0944	5.3016
H11	4.2183	4.7826	4.4426	2.8116	3.1442	2.6033	2.1775	2.5236	3.0775	1.0954		1.7675	1.7680	5.4426
H12	4.2183	4.4426	4.7826	2.8116	2.6033	3.1442	2.1775	3.0775	2.5236	1.0954	1.7675		1.7680	5.4426
H13	4.6960	4.9024	4.9024	3.4974	3.7881	3.7881	2.1772	2.4973	2.4973	1.0944	1.7680	1.7680		6.2430
Cl14	1.8047	2.3573	2.3573	2.7591	2.9271	2.9271	4.1480	4.4394	4.4394	5.3016	5.4426	5.4426	6.2430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.217	C1	C4	H6	109.217
C1	C4	C7	111.769	H2	C1	H3	108.587
H2	C1	C4	111.689	H2	C1	Cl14	106.289
H3	C1	C4	111.689	H3	C1	Cl14	106.289
C4	C1	Cl14	111.987	C4	C7	H8	109.465
C4	C7	H9	109.465	C4	C7	C10	112.627
H5	C4	H6	106.609	H5	C4	C7	109.944
H6	C4	C7	109.944	C7	C10	H11	111.231
C7	C10	H12	111.231	C7	C10	H13	111.274
H8	C7	H9	106.076	H8	C7	C10	109.499
H9	C7	C10	109.499	H11	C10	H12	107.562
H11	C10	H13	107.679	H12	C10	H13	107.679

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

using model chemistry: B3PW91/6-31G**

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	-0.355
2	H	0.178
3	H	0.178
4	C	-0.222
5	H	0.144
6	H	0.144
7	C	-0.244
8	H	0.127
9	H	0.127
10	C	-0.389
11	H	0.133
12	H	0.133
13	H	0.132
14	Cl	-0.085

	x	y	z	Total
	1.943	1.447	0.000	2.423
CHELPG
AIM
ESP

<r²>	257.263
(<r²>)^1/2	16.039

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

using model chemistry: B3PW91/6-31G**

States and conformations

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