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	hartrees
Energy at 0K	-616.959482
Energy at 298.15K	-616.969489
HF Energy	-616.214859
Nuclear repulsion energy	219.824083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3017	27.17
2	A'	3170	2962	25.01
3	A'	3136	2931	21.52
4	A'	3130	2924	19.41
5	A'	3120	2915	15.25
6	A'	1571	1468	3.60
7	A'	1559	1457	1.84
8	A'	1549	1447	0.75
9	A'	1546	1445	0.76
10	A'	1470	1373	1.66
11	A'	1450	1355	9.50
12	A'	1398	1307	17.74
13	A'	1311	1225	11.22
14	A'	1164	1088	1.55
15	A'	1115	1042	1.33
16	A'	1076	1005	4.38
17	A'	940	878	0.90
18	A'	804	751	35.67
19	A'	405	379	1.34
20	A'	346	324	1.96
21	A'	160	150	1.44
22	A"	3242	3029	19.91
23	A"	3226	3014	33.38
24	A"	3196	2987	14.35
25	A"	3169	2961	6.79
26	A"	1563	1460	6.21
27	A"	1372	1282	0.14
28	A"	1357	1268	1.30
29	A"	1282	1198	0.29
30	A"	1156	1080	0.43
31	A"	964	901	0.78
32	A"	817	763	0.00
33	A"	760	711	3.03
34	A"	265	247	0.03
35	A"	118	110	0.74
36	A"	113	106	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.172	-0.990	0.000
H2	0.714	-1.321	0.882
H3	0.714	-1.321	-0.882
C4	0.000	0.514	0.000
H5	-0.579	0.810	0.876
H6	-0.579	0.810	-0.876
C7	1.344	1.234	0.000
H8	1.920	0.925	-0.875
H9	1.920	0.925	0.875
C10	1.188	2.749	0.000
H11	0.640	3.081	-0.880
H12	0.640	3.081	0.880
H13	2.156	3.246	0.000
Cl14	-1.398	-1.840	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0870	1.0870	1.5141	2.1377	2.1377	2.5137	2.7364	2.7364	3.8742	4.1911	4.1911	4.6773	1.7859
H2	1.0870		1.7650	2.1578	2.4919	3.0499	2.7753	3.0962	2.5494	4.1910	4.7421	4.4024	4.8696	2.3474
H3	1.0870	1.7650		2.1578	3.0499	2.4919	2.7753	2.5494	3.0962	4.1910	4.4024	4.7421	4.8696	2.3474
C4	1.5141	2.1578	2.1578		1.0907	1.0907	1.5245	2.1496	2.1496	2.5306	2.7878	2.7878	3.4799	2.7382
H5	2.1377	2.4919	3.0499	1.0907		1.7522	2.1551	3.0533	2.5016	2.7658	3.1190	2.5777	3.7658	2.9084
H6	2.1377	3.0499	2.4919	1.0907	1.7522		2.1551	2.5016	3.0533	2.7658	2.5777	3.1190	3.7658	2.9084
C7	2.5137	2.7753	2.7753	1.5245	2.1551	2.1551		1.0919	1.0919	1.5227	2.1637	2.1637	2.1696	4.1193
H8	2.7364	3.0962	2.5494	2.1496	3.0533	2.5016	1.0919		1.7491	2.1508	2.5074	3.0602	2.4913	4.4072
H9	2.7364	2.5494	3.0962	2.1496	2.5016	3.0533	1.0919	1.7491		2.1508	3.0602	2.5074	2.4913	4.4072
C10	3.8742	4.1910	4.1910	2.5306	2.7658	2.7658	1.5227	2.1508	2.1508		1.0887	1.0887	1.0880	5.2673
H11	4.1911	4.7421	4.4024	2.7878	3.1190	2.5777	2.1637	2.5074	3.0602	1.0887		1.7599	1.7606	5.3985
H12	4.1911	4.4024	4.7421	2.7878	2.5777	3.1190	2.1637	3.0602	2.5074	1.0887	1.7599		1.7606	5.3985
H13	4.6773	4.8696	4.8696	3.4799	3.7658	3.7658	2.1696	2.4913	2.4913	1.0880	1.7606	1.7606		6.2047
Cl14	1.7859	2.3474	2.3474	2.7382	2.9084	2.9084	4.1193	4.4072	4.4072	5.2673	5.3985	5.3985	6.2047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.226	C1	C4	H6	109.226
C1	C4	C7	111.634	H2	C1	H3	108.549
H2	C1	C4	111.044	H2	C1	Cl14	107.063
H3	C1	C4	111.044	H3	C1	Cl14	107.063
C4	C1	Cl14	111.884	C4	C7	H8	109.375
C4	C7	H9	109.375	C4	C7	C10	112.295
H5	C4	H6	106.884	H5	C4	C7	109.875
H6	C4	C7	109.875	C7	C10	H11	110.803
C7	C10	H12	110.803	C7	C10	H13	111.323
H8	C7	H9	106.439	H8	C7	C10	109.592
H9	C7	C10	109.592	H11	C10	H12	107.846
H11	C10	H13	107.964	H12	C10	H13	107.964

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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