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	hartrees
Energy at 0K	-617.294268
Energy at 298.15K	-617.304303
HF Energy	-616.296628
Nuclear repulsion energy	236.121599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3024	12.98
2	A	3182	3021	13.89
3	A	3167	3007	24.77
4	A	3165	3005	15.35
5	A	3133	2975	12.12
6	A	3115	2957	1.76
7	A	3095	2938	20.63
8	A	3092	2935	18.18
9	A	3082	2926	13.60
10	A	1533	1456	6.05
11	A	1525	1448	9.54
12	A	1520	1443	1.75
13	A	1512	1435	8.54
14	A	1493	1418	1.40
15	A	1425	1353	5.37
16	A	1419	1347	7.92
17	A	1405	1334	0.51
18	A	1340	1273	12.23
19	A	1331	1263	4.18
20	A	1282	1217	10.44
21	A	1201	1140	6.29
22	A	1157	1099	1.92
23	A	1113	1056	3.14
24	A	1071	1016	2.33
25	A	1020	968	7.71
26	A	985	935	4.79
27	A	880	835	8.53
28	A	808	767	8.21
29	A	659	626	14.30
30	A	466	443	0.91
31	A	398	377	1.28
32	A	331	314	0.89
33	A	267	254	0.11
34	A	242	230	0.12
35	A	224	212	0.87
36	A	120	114	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.360	1.408	-0.013
H2	-1.514	1.396	-1.087
H3	-2.294	1.157	0.475
H4	-1.065	2.411	0.287
C5	-0.275	0.434	0.366
H6	-0.139	0.406	1.440
Cl7	-0.816	-1.226	-0.070
C8	1.035	0.726	-0.319
H9	1.286	1.761	-0.093
H10	0.882	0.656	-1.393
C11	2.163	-0.186	0.114
H12	2.321	-0.118	1.187
H13	1.940	-1.218	-0.131
H14	3.088	0.092	-0.381

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0851	1.0837	1.0870	1.5062	2.1466	2.6904	2.5089	2.6707	2.7382	3.8689	4.1616	4.2191	4.6533
H2	1.0851		1.7624	1.7660	2.1379	3.0430	2.8979	2.7454	2.9937	2.5267	4.1793	4.7087	4.4362	4.8354
H3	1.0837	1.7624		1.7660	2.1470	2.4778	2.8563	3.4494	3.6753	3.7189	4.6689	4.8406	4.8923	5.5529
H4	1.0870	1.7660	1.7660		2.1299	2.4916	3.6627	2.7597	2.4688	3.1133	4.1463	4.3210	4.7300	4.8034
C5	1.5062	2.1379	2.1470	2.1299		1.0837	1.7997	1.5067	2.1000	2.1172	2.5284	2.7785	2.8078	3.4622
H6	2.1466	3.0430	2.4778	2.4916	1.0837		2.3243	2.1392	2.4944	3.0224	2.7221	2.5282	3.0706	3.7190
Cl7	2.6904	2.8979	2.8563	3.6627	1.7997	2.3243		2.7016	3.6531	2.8598	3.1610	3.5564	2.7569	4.1324
C8	2.5089	2.7454	3.4494	2.7597	1.5067	2.1392	2.7016		1.0891	1.0871	1.5136	2.1525	2.1525	2.1498
H9	2.6707	2.9937	3.6753	2.4688	2.1000	2.4944	3.6531	1.0891		1.7530	2.1454	2.4985	3.0505	2.4732
H10	2.7382	2.5267	3.7189	3.1133	2.1172	3.0224	2.8598	1.0871	1.7530		2.1494	3.0535	2.4950	2.4917
C11	3.8689	4.1793	4.6689	4.1463	2.5284	2.7221	3.1610	1.5136	2.1454	2.1494		1.0863	1.0842	1.0851
H12	4.1616	4.7087	4.8406	4.3210	2.7785	2.5282	3.5564	2.1525	2.4985	3.0535	1.0863		1.7578	1.7576
H13	4.2191	4.4362	4.8923	4.7300	2.8078	3.0706	2.7569	2.1525	3.0505	2.4950	1.0842	1.7578		1.7596
H14	4.6533	4.8354	5.5529	4.8034	3.4622	3.7190	4.1324	2.1498	2.4732	2.4917	1.0851	1.7576	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.905	C1	C5	Cl7	108.617
C1	C5	C8	112.754	H2	C1	H3	108.703
H2	C1	H4	108.780	H2	C1	C5	110.122
H3	C1	H4	108.888	H3	C1	C5	110.938
H4	C1	C5	109.368	C5	C8	H9	106.890
C5	C8	H10	108.333	C5	C8	C11	113.680
H6	C5	Cl7	104.686	H6	C5	C8	110.277
Cl7	C5	C8	109.263	C8	C11	H12	110.697
C8	C11	H13	110.829	C8	C11	H14	110.554
H9	C8	H10	107.321	H9	C8	C11	109.964
H10	C8	C11	110.401	H12	C11	H13	108.168
H12	C11	H14	108.078	H13	C11	H14	108.419

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)

using model chemistry: MP2=FULL/cc-pVTZ

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 CH3CHClCH2CH3 (Butane, 2-chloro-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)