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	hartrees
Energy at 0K	-617.945547
Energy at 298.15K	-617.955409
Nuclear repulsion energy	218.406987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3000	33.72
2	A'	3104	2970	25.26
3	A'	3064	2932	25.67
4	A'	3056	2923	23.33
5	A'	3041	2909	20.73
6	A'	1536	1469	5.82
7	A'	1523	1457	2.11
8	A'	1515	1449	0.81
9	A'	1511	1445	0.58
10	A'	1439	1377	2.28
11	A'	1412	1351	8.65
12	A'	1362	1303	18.20
13	A'	1281	1226	12.65
14	A'	1136	1087	2.87
15	A'	1080	1033	1.60
16	A'	1046	1000	5.71
17	A'	918	878	1.40
18	A'	753	721	48.48
19	A'	396	379	1.72
20	A'	334	319	3.06
21	A'	157	150	1.65
22	A"	3166	3029	19.33
23	A"	3131	2996	47.31
24	A"	3110	2975	12.22
25	A"	3074	2941	8.29
26	A"	1527	1461	8.01
27	A"	1342	1284	0.15
28	A"	1324	1266	1.00
29	A"	1245	1191	0.51
30	A"	1123	1074	0.34
31	A"	942	901	1.39
32	A"	799	764	0.00
33	A"	748	715	5.20
34	A"	256	245	0.03
35	A"	114	109	0.62
36	A"	110	106	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.181	-0.990	0.000
H2	0.720	-1.332	0.888
H3	0.720	-1.332	-0.888
C4	0.000	0.517	0.000
H5	-0.586	0.811	0.880
H6	-0.586	0.811	-0.880
C7	1.345	1.250	0.000
H8	1.929	0.943	-0.879
H9	1.929	0.943	0.879
C10	1.185	2.769	0.000
H11	0.634	3.110	-0.885
H12	0.634	3.110	0.885
H13	2.159	3.270	0.000
Cl14	-1.401	-1.859	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0932	1.0932	1.5183	2.1463	2.1463	2.5245	2.7507	2.7507	3.8907	4.2187	4.2187	4.6970	1.8055
H2	1.0932		1.7754	2.1742	2.5095	3.0697	2.8015	3.1245	2.5773	4.2220	4.7835	4.4430	4.9034	2.3587
H3	1.0932	1.7754		2.1742	3.0697	2.5095	2.8015	2.5773	3.1245	4.2220	4.4430	4.7835	4.9034	2.3587
C4	1.5183	2.1742	2.1742		1.0973	1.0973	1.5317	2.1625	2.1625	2.5443	2.8118	2.8118	3.4985	2.7590
H5	2.1463	2.5095	3.0697	1.0973		1.7606	2.1669	3.0721	2.5187	2.7828	3.1447	2.6026	3.7889	2.9275
H6	2.1463	3.0697	2.5095	1.0973	1.7606		2.1669	2.5187	3.0721	2.7828	2.6026	3.1447	3.7889	2.9275
C7	2.5245	2.8015	2.8015	1.5317	2.1669	2.1669		1.0991	1.0991	1.5272	2.1786	2.1786	2.1779	4.1486
H8	2.7507	3.1245	2.5773	2.1625	3.0721	2.5187	1.0991		1.7573	2.1586	2.5242	3.0792	2.4979	4.4408
H9	2.7507	2.5773	3.1245	2.1625	2.5187	3.0721	1.0991	1.7573		2.1586	3.0792	2.5242	2.4979	4.4408
C10	3.8907	4.2220	4.2220	2.5443	2.7828	2.7828	1.5272	2.1586	2.1586		1.0965	1.0965	1.0955	5.3018
H11	4.2187	4.7835	4.4430	2.8118	3.1447	2.6026	2.1786	2.5242	3.0792	1.0965		1.7696	1.7700	5.4423
H12	4.2187	4.4430	4.7835	2.8118	2.6026	3.1447	2.1786	3.0792	2.5242	1.0965	1.7696		1.7700	5.4423
H13	4.6970	4.9034	4.9034	3.4985	3.7889	3.7889	2.1779	2.4979	2.4979	1.0955	1.7700	1.7700		6.2440
Cl14	1.8055	2.3587	2.3587	2.7590	2.9275	2.9275	4.1486	4.4408	4.4408	5.3018	5.4423	5.4423	6.2440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.228	C1	C4	H6	109.228
C1	C4	C7	111.732	H2	C1	H3	108.596
H2	C1	C4	111.692	H2	C1	Cl14	106.315
H3	C1	C4	111.692	H3	C1	Cl14	106.315
C4	C1	Cl14	111.926	C4	C7	H8	109.476
C4	C7	H9	109.476	C4	C7	C10	112.569
H5	C4	H6	106.679	H5	C4	C7	109.919
H6	C4	C7	109.919	C7	C10	H11	111.213
C7	C10	H12	111.213	C7	C10	H13	111.216
H8	C7	H9	106.157	H8	C7	C10	109.480
H9	C7	C10	109.480	H11	C10	H12	107.602
H11	C10	H13	107.709	H12	C10	H13	107.709

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	ESP
1	C	-0.426	-0.298
2	H	0.214	0.152
3	H	0.214	0.152
4	C	-0.300	0.105
5	H	0.182	0.017
6	H	0.182	0.017
7	C	-0.314	0.154
8	H	0.164	-0.018
9	H	0.164	-0.018
10	C	-0.509	-0.352
11	H	0.171	0.083
12	H	0.171	0.083
13	H	0.172	0.095
14	Cl	-0.083	-0.171

	x	y	z	Total
	1.953	1.446	0.000	2.430
CHELPG
AIM
ESP	1.991	1.446	0.000	2.460

<r²>	257.343
(<r²>)^1/2	16.042

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-)