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	hartrees
Energy at 0K	-616.949166
Energy at 298.15K	-616.959102
HF Energy	-616.232994
Nuclear repulsion energy	218.336738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3030	25.54
2	A'	3118	2970	25.77
3	A'	3088	2941	20.10
4	A'	3081	2934	20.61
5	A'	3073	2927	21.28
6	A'	1506	1435	4.62
7	A'	1495	1424	1.75
8	A'	1487	1416	0.12
9	A'	1484	1414	0.40
10	A'	1415	1347	1.77
11	A'	1400	1334	7.41
12	A'	1342	1278	13.36
13	A'	1259	1199	13.32
14	A'	1138	1084	0.67
15	A'	1104	1051	1.10
16	A'	1065	1015	3.68
17	A'	921	877	1.32
18	A'	789	751	35.46
19	A'	397	378	1.27
20	A'	341	325	1.93
21	A'	156	148	1.24
22	A"	3190	3039	21.23
23	A"	3178	3027	29.90
24	A"	3148	2999	13.71
25	A"	3122	2973	6.32
26	A"	1498	1427	7.08
27	A"	1329	1265	0.16
28	A"	1311	1249	0.90
29	A"	1236	1177	0.39
30	A"	1110	1057	0.30
31	A"	933	889	0.73
32	A"	795	758	0.00
33	A"	750	714	3.07
34	A"	263	251	0.04
35	A"	117	111	0.43
36	A"	111	106	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.184	-0.997	0.000
H2	0.732	-1.333	0.894
H3	0.732	-1.333	-0.894
C4	0.000	0.514	0.000
H5	-0.590	0.807	0.887
H6	-0.590	0.807	-0.887
C7	1.344	1.250	0.000
H8	1.931	0.943	-0.886
H9	1.931	0.943	0.886
C10	1.170	2.771	0.000
H11	0.610	3.102	-0.891
H12	0.610	3.102	0.891
H13	2.144	3.287	0.000
Cl14	-1.394	-1.856	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.1015	1.1015	1.5221	2.1538	2.1538	2.5283	2.7559	2.7559	3.8942	4.2158	4.2158	4.7107	1.7974
H2	1.1015		1.7888	2.1793	2.5155	3.0825	2.8013	3.1281	2.5721	4.2230	4.7825	4.4367	4.9133	2.3654
H3	1.1015	1.7888		2.1793	3.0825	2.5155	2.8013	2.5721	3.1281	4.2230	4.4367	4.7825	4.9133	2.3654
C4	1.5221	2.1793	2.1793		1.1050	1.1050	1.5322	2.1671	2.1671	2.5419	2.8039	2.8039	3.5051	2.7500
H5	2.1538	2.5155	3.0825	1.1050		1.7744	2.1737	3.0851	2.5248	2.7829	3.1419	2.5903	3.7970	2.9194
H6	2.1538	3.0825	2.5155	1.1050	1.7744		2.1737	2.5248	3.0851	2.7829	2.5903	3.1419	3.7970	2.9194
C7	2.5283	2.8013	2.8013	1.5322	2.1737	2.1737		1.1062	1.1062	1.5305	2.1820	2.1820	2.1886	4.1408
H8	2.7559	3.1281	2.5721	2.1671	3.0851	2.5248	1.1062		1.7717	2.1692	2.5311	3.0925	2.5154	4.4354
H9	2.7559	2.5721	3.1281	2.1671	2.5248	3.0851	1.1062	1.7717		2.1692	3.0925	2.5311	2.5154	4.4354
C10	3.8942	4.2230	4.2230	2.5419	2.7829	2.7829	1.5305	2.1692	2.1692		1.1033	1.1033	1.1022	5.2900
H11	4.2158	4.7825	4.4367	2.8039	3.1419	2.5903	2.1820	2.5311	3.0925	1.1033		1.7822	1.7835	5.4215
H12	4.2158	4.4367	4.7825	2.8039	2.5903	3.1419	2.1820	3.0925	2.5311	1.1033	1.7822		1.7835	5.4215
H13	4.7107	4.9133	4.9133	3.5051	3.7970	3.7970	2.1886	2.5154	2.5154	1.1022	1.7835	1.7835		6.2428
Cl14	1.7974	2.3654	2.3654	2.7500	2.9194	2.9194	4.1408	4.4354	4.4354	5.2900	5.4215	5.4215	6.2428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.104	C1	C4	H6	109.104
C1	C4	C7	111.743	H2	C1	H3	108.577
H2	C1	C4	111.318	H2	C1	Cl14	106.899
H3	C1	C4	111.318	H3	C1	Cl14	106.899
C4	C1	Cl14	111.609	C4	C7	H8	109.380
C4	C7	H9	109.380	C4	C7	C10	112.185
H5	C4	H6	106.815	H5	C4	C7	109.972
H6	C4	C7	109.972	C7	C10	H11	110.841
C7	C10	H12	110.841	C7	C10	H13	111.426
H8	C7	H9	106.414	H8	C7	C10	109.657
H9	C7	C10	109.657	H11	C10	H12	107.732
H11	C10	H13	107.927	H12	C10	H13	107.927

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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