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	hartrees
Energy at 0K	-616.798183
Energy at 298.15K	-616.808253
HF Energy	-616.201105
Nuclear repulsion energy	219.514223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	2992	36.74
2	A'	3213	2975	23.21
3	A'	3166	2931	22.46
4	A'	3153	2919	18.79
5	A'	3144	2910	25.07
6	A'	1607	1488	5.06
7	A'	1594	1476	1.43
8	A'	1589	1471	1.90
9	A'	1585	1467	0.63
10	A'	1516	1403	2.74
11	A'	1499	1388	9.25
12	A'	1438	1331	19.09
13	A'	1349	1249	12.14
14	A'	1191	1103	2.33
15	A'	1131	1048	1.12
16	A'	1093	1012	3.65
17	A'	959	888	0.63
18	A'	807	747	46.71
19	A'	416	385	1.40
20	A'	352	326	2.58
21	A'	166	154	1.64
22	A"	3275	3032	17.97
23	A"	3230	2990	53.98
24	A"	3211	2973	10.06
25	A"	3177	2942	8.75
26	A"	1595	1476	7.15
27	A"	1405	1301	0.11
28	A"	1389	1286	1.21
29	A"	1312	1215	0.28
30	A"	1185	1097	0.34
31	A"	988	914	0.82
32	A"	836	774	0.00
33	A"	776	718	3.33
34	A"	264	245	0.04
35	A"	121	112	0.66
36	A"	115	106	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.174	-0.991	0.000
H2	0.710	-1.328	0.882
H3	0.710	-1.328	-0.882
C4	0.000	0.515	0.000
H5	-0.579	0.809	0.876
H6	-0.579	0.809	-0.876
C7	1.346	1.235	0.000
H8	1.923	0.927	-0.875
H9	1.923	0.927	0.875
C10	1.192	2.752	0.000
H11	0.645	3.089	-0.881
H12	0.645	3.089	0.881
H13	2.163	3.246	0.000
Cl14	-1.402	-1.841	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0859	1.0859	1.5161	2.1395	2.1395	2.5159	2.7396	2.7396	3.8790	4.2003	4.2003	4.6812	1.7910
H2	1.0859		1.7648	2.1633	2.4965	3.0535	2.7848	3.1061	2.5614	4.2023	4.7564	4.4175	4.8805	2.3458
H3	1.0859	1.7648		2.1633	3.0535	2.4965	2.7848	2.5614	3.1061	4.2023	4.4175	4.7564	4.8805	2.3458
C4	1.5161	2.1633	2.1633		1.0908	1.0908	1.5267	2.1529	2.1529	2.5349	2.7958	2.7958	3.4843	2.7416
H5	2.1395	2.4965	3.0535	1.0908		1.7520	2.1577	3.0566	2.5056	2.7711	3.1274	2.5874	3.7719	2.9103
H6	2.1395	3.0535	2.4965	1.0908	1.7520		2.1577	2.5056	3.0566	2.7711	2.5874	3.1274	3.7719	2.9103
C7	2.5159	2.7848	2.7848	1.5267	2.1577	2.1577		1.0924	1.0924	1.5244	2.1685	2.1685	2.1709	4.1251
H8	2.7396	3.1061	2.5614	2.1529	3.0566	2.5056	1.0924		1.7495	2.1514	2.5111	3.0638	2.4903	4.4147
H9	2.7396	2.5614	3.1061	2.1529	2.5056	3.0566	1.0924	1.7495		2.1514	3.0638	2.5111	2.4903	4.4147
C10	3.8790	4.2023	4.2023	2.5349	2.7711	2.7711	1.5244	2.1514	2.1514		1.0901	1.0901	1.0894	5.2751
H11	4.2003	4.7564	4.4175	2.7958	3.1274	2.5874	2.1685	2.5111	3.0638	1.0901		1.7613	1.7618	5.4102
H12	4.2003	4.4175	4.7564	2.7958	2.5874	3.1274	2.1685	3.0638	2.5111	1.0901	1.7613		1.7618	5.4102
H13	4.6812	4.8805	4.8805	3.4843	3.7719	3.7719	2.1709	2.4903	2.4903	1.0894	1.7618	1.7618		6.2124
Cl14	1.7910	2.3458	2.3458	2.7416	2.9103	2.9103	4.1251	4.4147	4.4147	5.2751	5.4102	5.4102	6.2124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.227	C1	C4	H6	109.227
C1	C4	C7	111.553	H2	C1	H3	108.694
H2	C1	C4	111.416	H2	C1	Cl14	106.671
H3	C1	C4	111.416	H3	C1	Cl14	106.671
C4	C1	Cl14	111.729	C4	C7	H8	109.456
C4	C7	H9	109.456	C4	C7	C10	112.367
H5	C4	H6	106.855	H5	C4	C7	109.930
H6	C4	C7	109.930	C7	C10	H11	110.980
C7	C10	H12	110.980	C7	C10	H13	111.222
H8	C7	H9	106.397	H8	C7	C10	109.493
H9	C7	C10	109.493	H11	C10	H12	107.778
H11	C10	H13	107.865	H12	C10	H13	107.865

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

using model chemistry: CISD/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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All results from a given calculation for CH2ClCH2CH2CH3 (Butane, 1-chloro-)

using model chemistry: CISD/6-31G*

States and conformations

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