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	hartrees
Energy at 0K	-617.063377
Energy at 298.15K	-617.073306
HF Energy	-616.226424
Nuclear repulsion energy	219.545085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3023	18.71
2	A'	3143	2968	16.93
3	A'	3113	2940	15.40
4	A'	3105	2933	16.57
5	A'	3097	2925	9.57
6	A'	1539	1454	4.67
7	A'	1526	1441	2.01
8	A'	1514	1430	0.36
9	A'	1512	1428	0.81
10	A'	1433	1354	2.07
11	A'	1406	1328	6.07
12	A'	1355	1279	15.60
13	A'	1275	1204	11.88
14	A'	1143	1080	1.61
15	A'	1098	1037	1.41
16	A'	1060	1002	4.59
17	A'	924	873	1.60
18	A'	791	747	38.35
19	A'	396	374	1.42
20	A'	340	321	2.01
21	A'	156	147	1.31
22	A"	3214	3036	9.85
23	A"	3199	3022	23.19
24	A"	3172	2996	8.71
25	A"	3146	2971	4.18
26	A"	1531	1446	6.81
27	A"	1344	1270	0.16
28	A"	1325	1251	0.70
29	A"	1248	1179	0.39
30	A"	1121	1059	0.25
31	A"	941	889	0.97
32	A"	799	755	0.01
33	A"	749	708	4.15
34	A"	259	245	0.03
35	A"	116	110	0.48
36	A"	110	104	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.175	-0.992	0.000
H2	0.710	-1.332	0.886
H3	0.710	-1.332	-0.886
C4	0.000	0.515	0.000
H5	-0.580	0.810	0.879
H6	-0.580	0.810	-0.879
C7	1.352	1.228	0.000
H8	1.928	0.917	-0.877
H9	1.928	0.917	0.877
C10	1.192	2.746	0.000
H11	0.642	3.079	-0.882
H12	0.642	3.079	0.882
H13	2.161	3.248	0.000
Cl14	-1.404	-1.834	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0898	1.0898	1.5168	2.1418	2.1418	2.5122	2.7359	2.7359	3.8738	4.1912	4.1912	4.6817	1.7900
H2	1.0898		1.7722	2.1684	2.5005	3.0606	2.7841	3.1067	2.5579	4.2013	4.7529	4.4119	4.8855	2.3471
H3	1.0898	1.7722		2.1684	3.0606	2.5005	2.7841	2.5579	3.1067	4.2013	4.4119	4.7529	4.8855	2.3471
C4	1.5168	2.1684	2.1684		1.0933	1.0933	1.5281	2.1557	2.1557	2.5298	2.7864	2.7864	3.4841	2.7366
H5	2.1418	2.5005	3.0606	1.0933		1.7577	2.1627	3.0630	2.5097	2.7681	3.1211	2.5772	3.7721	2.9053
H6	2.1418	3.0606	2.5005	1.0933	1.7577		2.1627	2.5097	3.0630	2.7681	2.5772	3.1211	3.7721	2.9053
C7	2.5122	2.7841	2.7841	1.5281	2.1627	2.1627		1.0944	1.0944	1.5264	2.1698	2.1698	2.1761	4.1195
H8	2.7359	3.1067	2.5579	2.1557	3.0630	2.5097	1.0944		1.7541	2.1573	2.5153	3.0692	2.5011	4.4092
H9	2.7359	2.5579	3.1067	2.1557	2.5097	3.0630	1.0944	1.7541		2.1573	3.0692	2.5153	2.5011	4.4092
C10	3.8738	4.2013	4.2013	2.5298	2.7681	2.7681	1.5264	2.1573	2.1573		1.0916	1.0916	1.0908	5.2649
H11	4.1912	4.7529	4.4119	2.7864	3.1211	2.5772	2.1698	2.5153	3.0692	1.0916		1.7634	1.7647	5.3945
H12	4.1912	4.4119	4.7529	2.7864	2.5772	3.1211	2.1698	3.0692	2.5153	1.0916	1.7634		1.7647	5.3945
H13	4.6817	4.8855	4.8855	3.4841	3.7721	3.7721	2.1761	2.5011	2.5011	1.0908	1.7647	1.7647		6.2078
Cl14	1.7900	2.3471	2.3471	2.7366	2.9053	2.9053	4.1195	4.4092	4.4092	5.2649	5.3945	5.3945	6.2078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.208	C1	C4	H6	109.208
C1	C4	C7	111.186	H2	C1	H3	108.799
H2	C1	C4	111.537	H2	C1	Cl14	106.641
H3	C1	C4	111.537	H3	C1	Cl14	106.641
C4	C1	Cl14	111.434	C4	C7	H8	109.461
C4	C7	H9	109.461	C4	C7	C10	111.830
H5	C4	H6	106.993	H5	C4	C7	110.073
H6	C4	C7	110.073	C7	C10	H11	110.854
C7	C10	H12	110.854	C7	C10	H13	111.408
H8	C7	H9	106.536	H8	C7	C10	109.705
H9	C7	C10	109.705	H11	C10	H12	107.745
H11	C10	H13	107.916	H12	C10	H13	107.916

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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