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	hartrees
Energy at 0K	-617.026969
Energy at 298.15K	-617.036909
HF Energy	-616.277292
Nuclear repulsion energy	219.437248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3008	29.87
2	A'	3132	2969	25.72
3	A'	3094	2932	22.92
4	A'	3081	2921	23.91
5	A'	3077	2917	15.78
6	A'	1532	1452	5.90
7	A'	1518	1439	2.41
8	A'	1512	1433	0.19
9	A'	1509	1430	0.20
10	A'	1438	1363	2.43
11	A'	1428	1354	9.09
12	A'	1382	1310	20.27
13	A'	1296	1229	10.31
14	A'	1151	1091	0.84
15	A'	1101	1043	1.89
16	A'	1059	1003	3.69
17	A'	927	878	0.57
18	A'	785	744	36.59
19	A'	401	380	1.18
20	A'	341	324	1.95
21	A'	157	149	1.55
22	A"	3203	3036	16.66
23	A"	3170	3005	42.51
24	A"	3149	2985	10.49
25	A"	3121	2958	5.21
26	A"	1522	1443	7.57
27	A"	1345	1275	0.16
28	A"	1331	1262	1.27
29	A"	1257	1191	0.26
30	A"	1134	1075	0.53
31	A"	954	904	0.48
32	A"	817	775	0.00
33	A"	765	725	1.99
34	A"	252	239	0.04
35	A"	110	104	0.50
36	A"	104	98	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.170	-0.995	0.000
H2	0.721	-1.312	0.884
H3	0.721	-1.312	-0.884
C4	0.000	0.517	0.000
H5	-0.569	0.806	0.884
H6	-0.569	0.806	-0.884
C7	1.349	1.243	0.000
H8	1.917	0.943	-0.883
H9	1.917	0.943	0.883
C10	1.182	2.767	0.000
H11	0.628	3.088	-0.882
H12	0.628	3.088	0.882
H13	2.148	3.273	0.000
Cl14	-1.397	-1.854	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0887	1.0887	1.5224	2.1383	2.1383	2.5293	2.7546	2.7546	3.8961	4.2024	4.2024	4.7041	1.7864
H2	1.0887		1.7679	2.1558	2.4797	3.0455	2.7748	3.1039	2.5522	4.1988	4.7417	4.4006	4.8820	2.3581
H3	1.0887	1.7679		2.1558	3.0455	2.4797	2.7748	2.5522	3.1039	4.1988	4.4006	4.7417	4.8820	2.3581
C4	1.5224	2.1558	2.1558		1.0904	1.0904	1.5311	2.1527	2.1527	2.5413	2.7890	2.7890	3.4934	2.7519
H5	2.1383	2.4797	3.0455	1.0904		1.7683	2.1566	3.0530	2.4899	2.7742	3.1241	2.5770	3.7749	2.9220
H6	2.1383	3.0455	2.4797	1.0904	1.7683		2.1566	2.4899	3.0530	2.7742	2.5770	3.1241	3.7749	2.9220
C7	2.5293	2.7748	2.7748	1.5311	2.1566	2.1566		1.0916	1.0916	1.5334	2.1686	2.1686	2.1818	4.1380
H8	2.7546	3.1039	2.5522	2.1527	3.0530	2.4899	1.0916		1.7652	2.1552	2.5024	3.0620	2.5020	4.4249
H9	2.7546	2.5522	3.1039	2.1527	2.4899	3.0530	1.0916	1.7652		2.1552	3.0620	2.5024	2.5020	4.4249
C10	3.8961	4.1988	4.1988	2.5413	2.7742	2.7742	1.5334	2.1552	2.1552		1.0902	1.0902	1.0898	5.2916
H11	4.2024	4.7417	4.4006	2.7890	3.1241	2.5770	2.1686	2.5024	3.0620	1.0902		1.7639	1.7671	5.4124
H12	4.2024	4.4006	4.7417	2.7890	2.5770	3.1241	2.1686	3.0620	2.5024	1.0902	1.7639		1.7671	5.4124
H13	4.7041	4.8820	4.8820	3.4934	3.7749	3.7749	2.1818	2.5020	2.5020	1.0898	1.7671	1.7671		6.2324
Cl14	1.7864	2.3581	2.3581	2.7519	2.9220	2.9220	4.1380	4.4249	4.4249	5.2916	5.4124	5.4124	6.2324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	108.724	C1	C4	H6	108.724
C1	C4	C7	111.854	H2	C1	H3	108.573
H2	C1	C4	110.201	H2	C1	Cl14	107.723
H3	C1	C4	110.201	H3	C1	Cl14	107.723
C4	C1	Cl14	112.299	C4	C7	H8	109.181
C4	C7	H9	109.181	C4	C7	C10	112.043
H5	C4	H6	108.362	H5	C4	C7	109.553
H6	C4	C7	109.553	C7	C10	H11	110.353
C7	C10	H12	110.353	C7	C10	H13	111.432
H8	C7	H9	107.909	H8	C7	C10	109.219
H9	C7	C10	109.219	H11	C10	H12	107.995
H11	C10	H13	108.302	H12	C10	H13	108.302

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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