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	hartrees
Energy at 0K	-617.023068
Energy at 298.15K	-617.033046
HF Energy	-616.216620
Nuclear repulsion energy	219.340971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	2992	35.36
2	A'	3177	2960	24.32
3	A'	3134	2919	25.09
4	A'	3124	2910	23.87
5	A'	3115	2902	24.63
6	A'	1565	1458	5.44
7	A'	1552	1446	1.79
8	A'	1548	1442	1.60
9	A'	1544	1438	0.56
10	A'	1474	1373	2.78
11	A'	1462	1362	10.15
12	A'	1406	1309	19.55
13	A'	1317	1226	12.11
14	A'	1163	1083	1.13
15	A'	1114	1037	1.31
16	A'	1073	999	3.17
17	A'	937	873	0.49
18	A'	794	740	36.71
19	A'	406	378	1.05
20	A'	345	322	1.96
21	A'	161	150	1.58
22	A"	3243	3021	16.50
23	A"	3207	2988	49.60
24	A"	3185	2967	15.07
25	A"	3154	2939	7.35
26	A"	1553	1447	7.62
27	A"	1364	1271	0.16
28	A"	1350	1258	1.66
29	A"	1278	1191	0.20
30	A"	1152	1073	0.63
31	A"	964	898	0.55
32	A"	819	763	0.00
33	A"	759	707	1.84
34	A"	255	237	0.03
35	A"	111	104	0.02
36	A"	109	102	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.180	-0.992	0.000
H2	0.717	-1.322	0.884
H3	0.717	-1.322	-0.884
C4	0.000	0.514	0.000
H5	-0.578	0.807	0.877
H6	-0.578	0.807	-0.877
C7	1.344	1.240	0.000
H8	1.920	0.934	-0.876
H9	1.920	0.934	0.876
C10	1.183	2.758	0.000
H11	0.634	3.089	-0.881
H12	0.634	3.089	0.881
H13	2.152	3.255	0.000
Cl14	-1.399	-1.846	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0858	1.0858	1.5165	2.1398	2.1398	2.5169	2.7392	2.7392	3.8811	4.1990	4.1990	4.6818	1.7957
H2	1.0858		1.7682	2.1606	2.4918	3.0515	2.7821	3.1045	2.5573	4.2006	4.7517	4.4119	4.8776	2.3522
H3	1.0858	1.7682		2.1606	3.0515	2.4918	2.7821	2.5573	3.1045	4.2006	4.4119	4.7517	4.8776	2.3522
C4	1.5165	2.1606	2.1606		1.0904	1.0904	1.5278	2.1518	2.1518	2.5363	2.7940	2.7940	3.4843	2.7442
H5	2.1398	2.4918	3.0515	1.0904		1.7547	2.1566	3.0542	2.5008	2.7704	3.1250	2.5836	3.7695	2.9131
H6	2.1398	3.0515	2.4918	1.0904	1.7547		2.1566	2.5008	3.0542	2.7704	2.5836	3.1250	3.7695	2.9131
C7	2.5169	2.7821	2.7821	1.5278	2.1566	2.1566		1.0918	1.0918	1.5263	2.1676	2.1676	2.1707	4.1295
H8	2.7392	3.1045	2.5573	2.1518	3.0542	2.5008	1.0918		1.7520	2.1529	2.5091	3.0629	2.4914	4.4177
H9	2.7392	2.5573	3.1045	2.1518	2.5008	3.0542	1.0918	1.7520		2.1529	3.0629	2.5091	2.4914	4.4177
C10	3.8811	4.2006	4.2006	2.5363	2.7704	2.7704	1.5263	2.1529	2.1529		1.0893	1.0893	1.0885	5.2789
H11	4.1990	4.7517	4.4119	2.7940	3.1250	2.5836	2.1676	2.5091	3.0629	1.0893		1.7613	1.7621	5.4100
H12	4.1990	4.4119	4.7517	2.7940	2.5836	3.1250	2.1676	3.0629	2.5091	1.0893	1.7613		1.7621	5.4100
H13	4.6818	4.8776	4.8776	3.4843	3.7695	3.7695	2.1707	2.4914	2.4914	1.0885	1.7621	1.7621		6.2154
Cl14	1.7957	2.3522	2.3522	2.7442	2.9131	2.9131	4.1295	4.4177	4.4177	5.2789	5.4100	5.4100	6.2154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.240	C1	C4	H6	109.240
C1	C4	C7	111.536	H2	C1	H3	109.029
H2	C1	C4	111.168	H2	C1	Cl14	106.832
H3	C1	C4	111.168	H3	C1	Cl14	106.832
C4	C1	Cl14	111.612	C4	C7	H8	109.328
C4	C7	H9	109.328	C4	C7	C10	112.293
H5	C4	H6	107.140	H5	C4	C7	109.789
H6	C4	C7	109.789	C7	C10	H11	110.828
C7	C10	H12	110.828	C7	C10	H13	111.126
H8	C7	H9	106.704	H8	C7	C10	109.515
H9	C7	C10	109.515	H11	C10	H12	107.889
H11	C10	H13	108.021	H12	C10	H13	108.021

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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