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	hartrees
Energy at 0K	-616.949535
Energy at 298.15K	-616.959491
HF Energy	-616.253611
Nuclear repulsion energy	219.286028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3010	29.74
2	A'	3122	2967	27.55
3	A'	3087	2934	22.29
4	A'	3076	2923	23.16
5	A'	3071	2918	16.66
6	A'	1549	1472	10.21
7	A'	1535	1459	2.64
8	A'	1528	1452	0.51
9	A'	1520	1444	1.12
10	A'	1449	1377	4.93
11	A'	1428	1357	10.89
12	A'	1385	1316	20.21
13	A'	1299	1234	5.46
14	A'	1150	1093	2.97
15	A'	1104	1049	2.02
16	A'	1064	1011	4.61
17	A'	928	882	1.36
18	A'	793	754	38.18
19	A'	404	384	1.27
20	A'	344	327	1.88
21	A'	159	151	1.48
22	A"	3192	3033	19.04
23	A"	3166	3008	41.75
24	A"	3143	2987	10.91
25	A"	3115	2960	5.44
26	A"	1541	1464	10.56
27	A"	1362	1295	0.03
28	A"	1347	1280	1.96
29	A"	1267	1204	0.79
30	A"	1150	1093	1.09
31	A"	957	909	1.25
32	A"	810	770	0.01
33	A"	748	711	4.54
34	A"	255	242	0.06
35	A"	113	107	0.71
36	A"	111	106	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.189	-0.993	0.000
H2	0.720	-1.332	0.890
H3	0.720	-1.332	-0.890
C4	0.000	0.509	0.000
H5	-0.582	0.800	0.881
H6	-0.582	0.800	-0.881
C7	1.342	1.239	0.000
H8	1.922	0.935	-0.879
H9	1.922	0.935	0.879
C10	1.170	2.756	0.000
H11	0.617	3.087	-0.884
H12	0.617	3.087	0.884
H13	2.137	3.264	0.000
Cl14	-1.394	-1.842	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0906	1.0906	1.5138	2.1411	2.1411	2.5124	2.7377	2.7377	3.8752	4.1961	4.1961	4.6813	1.7966
H2	1.0906		1.7806	2.1678	2.4979	3.0620	2.7909	3.1169	2.5660	4.2077	4.7622	4.4195	4.8906	2.3503
H3	1.0906	1.7806		2.1678	3.0620	2.4979	2.7909	2.5660	3.1169	4.2077	4.4195	4.7622	4.8906	2.3503
C4	1.5138	2.1678	2.1678		1.0951	1.0951	1.5281	2.1565	2.1565	2.5335	2.7940	2.7940	3.4868	2.7330
H5	2.1411	2.4979	3.0620	1.0951		1.7611	2.1618	3.0643	2.5086	2.7702	3.1275	2.5825	3.7743	2.9002
H6	2.1411	3.0620	2.4979	1.0951	1.7611		2.1618	2.5086	3.0643	2.7702	2.5825	3.1275	3.7743	2.9002
C7	2.5124	2.7909	2.7909	1.5281	2.1618	2.1618		1.0964	1.0964	1.5266	2.1724	2.1724	2.1750	4.1207
H8	2.7377	3.1169	2.5660	2.1565	3.0643	2.5086	1.0964		1.7583	2.1576	2.5165	3.0724	2.4982	4.4141
H9	2.7377	2.5660	3.1169	2.1565	2.5086	3.0643	1.0964	1.7583		2.1576	3.0724	2.5165	2.4982	4.4141
C10	3.8752	4.2077	4.2077	2.5335	2.7702	2.7702	1.5266	2.1576	2.1576		1.0933	1.0933	1.0927	5.2644
H11	4.1961	4.7622	4.4195	2.7940	3.1275	2.5825	2.1724	2.5165	3.0724	1.0933		1.7671	1.7674	5.3958
H12	4.1961	4.4195	4.7622	2.7940	2.5825	3.1275	2.1724	3.0724	2.5165	1.0933	1.7671		1.7674	5.3958
H13	4.6813	4.8906	4.8906	3.4868	3.7743	3.7743	2.1750	2.4982	2.4982	1.0927	1.7674	1.7674		6.2079
Cl14	1.7966	2.3503	2.3503	2.7330	2.9002	2.9002	4.1207	4.4141	4.4141	5.2644	5.3958	5.3958	6.2079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.263	C1	C4	H6	109.263
C1	C4	C7	111.367	H2	C1	H3	109.449
H2	C1	C4	111.655	H2	C1	Cl14	106.406
H3	C1	C4	111.655	H3	C1	Cl14	106.406
C4	C1	Cl14	111.006	C4	C7	H8	109.409
C4	C7	H9	109.409	C4	C7	C10	112.065
H5	C4	H6	107.052	H5	C4	C7	109.897
H6	C4	C7	109.897	C7	C10	H11	110.946
C7	C10	H12	110.946	C7	C10	H13	111.189
H8	C7	H9	106.621	H8	C7	C10	109.592
H9	C7	C10	109.592	H11	C10	H12	107.821
H11	C10	H13	107.897	H12	C10	H13	107.897

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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