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	hartrees
Energy at 0K	-617.892063
Energy at 298.15K	-617.901926
Nuclear repulsion energy	215.959654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3007	36.97
2	A'	3127	2994	17.94
3	A'	3066	2936	23.04
4	A'	3051	2922	27.94
5	A'	3038	2909	25.04
6	A'	1554	1488	11.91
7	A'	1541	1475	2.48
8	A'	1537	1472	0.98
9	A'	1524	1459	1.94
10	A'	1459	1397	4.23
11	A'	1413	1353	5.08
12	A'	1374	1316	19.32
13	A'	1300	1245	15.22
14	A'	1148	1100	5.45
15	A'	1095	1049	5.12
16	A'	1055	1010	7.59
17	A'	926	886	1.52
18	A'	698	669	53.65
19	A'	401	384	2.06
20	A'	326	312	5.09
21	A'	157	150	2.26
22	A"	3203	3068	14.61
23	A"	3137	3004	56.40
24	A"	3117	2985	10.02
25	A"	3075	2945	8.92
26	A"	1543	1478	10.46
27	A"	1354	1297	0.10
28	A"	1336	1279	0.88
29	A"	1260	1207	0.64
30	A"	1119	1071	0.19
31	A"	960	920	1.86
32	A"	818	783	0.00
33	A"	767	735	7.22
34	A"	245	235	0.05
35	A"	111	107	0.38
36	A"	107	103	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.252	-0.972	0.000
H2	0.778	-1.311	0.894
H3	0.778	-1.311	-0.894
C4	0.000	0.523	0.000
H5	-0.595	0.794	0.881
H6	-0.595	0.794	-0.881
C7	1.320	1.314	0.000
H8	1.916	1.032	-0.880
H9	1.916	1.032	0.880
C10	1.091	2.829	0.000
H11	0.526	3.143	-0.886
H12	0.526	3.143	0.886
H13	2.043	3.372	0.000
Cl14	-1.369	-1.932	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0911	1.0911	1.5158	2.1478	2.1478	2.5233	2.7499	2.7499	3.8924	4.2179	4.2179	4.6985	1.8839
H2	1.0911		1.7872	2.1832	2.5134	3.0768	2.8254	3.1517	2.6052	4.2467	4.8025	4.4608	4.9321	2.4073
H3	1.0911	1.7872		2.1832	3.0768	2.5134	2.8254	2.6052	3.1517	4.2467	4.4608	4.8025	4.9321	2.4073
C4	1.5158	2.1832	2.1832		1.0974	1.0974	1.5391	2.1693	2.1693	2.5513	2.8152	2.8152	3.5058	2.8107
H5	2.1478	2.5134	3.0768	1.0974		1.7624	2.1713	3.0765	2.5224	2.7857	3.1456	2.6025	3.7920	2.9678
H6	2.1478	3.0768	2.5134	1.0974	1.7624		2.1713	2.5224	3.0765	2.7857	2.6025	3.1456	3.7920	2.9678
C7	2.5233	2.8254	2.8254	1.5391	2.1713	2.1713		1.0996	1.0996	1.5320	2.1815	2.1815	2.1810	4.2153
H8	2.7499	3.1517	2.6052	2.1693	3.0765	2.5224	1.0996		1.7603	2.1637	2.5269	3.0827	2.5026	4.5117
H9	2.7499	2.6052	3.1517	2.1693	2.5224	3.0765	1.0996	1.7603		2.1637	3.0827	2.5269	2.5026	4.5117
C10	3.8924	4.2467	4.2467	2.5513	2.7857	2.7857	1.5320	2.1637	2.1637		1.0965	1.0965	1.0955	5.3590
H11	4.2179	4.8025	4.4608	2.8152	3.1456	2.6025	2.1815	2.5269	3.0827	1.0965		1.7712	1.7712	5.4890
H12	4.2179	4.4608	4.8025	2.8152	2.6025	3.1456	2.1815	3.0827	2.5269	1.0965	1.7712		1.7712	5.4890
H13	4.6985	4.9321	4.9321	3.5058	3.7920	3.7920	2.1810	2.5026	2.5026	1.0955	1.7712	1.7712		6.3065
Cl14	1.8839	2.4073	2.4073	2.8107	2.9678	2.9678	4.2153	4.5117	4.5117	5.3590	5.4890	5.4890	6.3065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.511	C1	C4	H6	109.511
C1	C4	C7	111.371	H2	C1	H3	109.977
H2	C1	C4	112.739	H2	C1	Cl14	104.873
H3	C1	C4	112.739	H3	C1	Cl14	104.873
C4	C1	Cl14	111.071	C4	C7	H8	109.468
C4	C7	H9	109.468	C4	C7	C10	112.351
H5	C4	H6	106.840	H5	C4	C7	109.750
H6	C4	C7	109.750	C7	C10	H11	111.105
C7	C10	H12	111.105	C7	C10	H13	111.127
H8	C7	H9	106.342	H8	C7	C10	109.516
H9	C7	C10	109.516	H11	C10	H12	107.735
H11	C10	H13	107.805	H12	C10	H13	107.805

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	-0.481
2	H	0.217
3	H	0.217
4	C	-0.282
5	H	0.181
6	H	0.181
7	C	-0.307
8	H	0.160
9	H	0.160
10	C	-0.476
11	H	0.163
12	H	0.163
13	H	0.164
14	Cl	-0.061

	x	y	z	Total
	2.295	1.820	0.000	2.929
CHELPG
AIM
ESP

<r²>	262.831
(<r²>)^1/2	16.212

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-)