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	hartrees
Energy at 0K	-617.032866
Energy at 298.15K	-617.042871
HF Energy	-616.279522
Nuclear repulsion energy	234.548095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3026	17.09
2	A	3191	3025	19.01
3	A	3175	3009	25.76
4	A	3172	3007	24.14
5	A	3140	2977	14.89
6	A	3125	2962	1.18
7	A	3087	2926	19.58
8	A	3085	2924	29.48
9	A	3078	2917	11.02
10	A	1530	1450	5.85
11	A	1518	1439	10.06
12	A	1515	1436	2.24
13	A	1511	1433	6.38
14	A	1493	1415	1.16
15	A	1439	1364	0.28
16	A	1438	1363	10.07
17	A	1419	1345	0.51
18	A	1353	1283	24.50
19	A	1336	1266	1.28
20	A	1297	1229	9.66
21	A	1212	1149	5.24
22	A	1160	1099	1.98
23	A	1125	1066	3.43
24	A	1065	1009	1.65
25	A	1028	974	5.80
26	A	990	938	4.21
27	A	880	834	8.71
28	A	815	773	7.43
29	A	656	622	16.51
30	A	468	444	0.98
31	A	402	381	1.48
32	A	335	318	0.86
33	A	265	251	0.15
34	A	237	224	0.10
35	A	224	212	0.85
36	A	102	96	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.311	1.467	-0.012
H2	-1.480	1.459	-1.088
H3	-2.260	1.277	0.489
H4	-0.950	2.452	0.284
C5	-0.268	0.416	0.355
H6	-0.122	0.422	1.435
Cl7	-0.902	-1.204	-0.068
C8	1.079	0.685	-0.318
H9	1.351	1.711	-0.063
H10	0.937	0.633	-1.399
C11	2.221	-0.245	0.112
H12	2.366	-0.190	1.192
H13	2.002	-1.275	-0.153
H14	3.157	0.037	-0.371

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0893	1.0895	1.0908	1.5255	2.1443	2.7021	2.5339	2.6743	2.7704	3.9273	4.2090	4.3031	4.7051
H2	1.0893		1.7687	1.7747	2.1537	3.0469	2.9097	2.7826	3.0216	2.5734	4.2477	4.7652	4.5250	4.9028
H3	1.0895	1.7687		1.7719	2.1747	2.4897	2.8828	3.4866	3.6791	3.7686	4.7479	4.9039	5.0095	5.6234
H4	1.0908	1.7747	1.7719		2.1491	2.4762	3.6732	2.7578	2.4425	3.1153	4.1669	4.3363	4.7752	4.8095
C5	1.5255	2.1537	2.1747	2.1491		1.0902	1.7892	1.5301	2.1156	2.1387	2.5868	2.8294	2.8759	3.5214
H6	2.1443	3.0469	2.4897	2.4762	1.0902		2.3471	2.1412	2.4646	3.0324	2.7720	2.5735	3.1487	3.7628
Cl7	2.7021	2.9097	2.8828	3.6732	1.7892	2.3471		2.7485	3.6840	2.9198	3.2714	3.6453	2.9055	4.2544
C8	2.5339	2.7826	3.4866	2.7578	1.5301	2.1412	2.7485		1.0918	1.0915	1.5341	2.1680	2.1730	2.1768
H9	2.6743	3.0216	3.6791	2.4425	2.1156	2.4646	3.6840	1.0918		1.7663	2.1482	2.4939	3.0583	2.4819
H10	2.7704	2.5734	3.7686	3.1153	2.1387	3.0324	2.9198	1.0915	1.7663		2.1686	3.0707	2.5153	2.5177
C11	3.9273	4.2477	4.7479	4.1669	2.5868	2.7720	3.2714	1.5341	2.1482	2.1686		1.0904	1.0865	1.0901
H12	4.2090	4.7652	4.9039	4.3363	2.8294	2.5735	3.6453	2.1680	2.4939	3.0707	1.0904		1.7660	1.7660
H13	4.3031	4.5250	5.0095	4.7752	2.8759	3.1487	2.9055	2.1730	3.0583	2.5153	1.0865	1.7660		1.7615
H14	4.7051	4.9028	5.6234	4.8095	3.5214	3.7628	4.2544	2.1768	2.4819	2.5177	1.0901	1.7660	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.995	C1	C5	Cl7	108.953
C1	C5	C8	112.051	H2	C1	H3	108.541
H2	C1	H4	108.987	H2	C1	C5	109.779
H3	C1	H4	108.718	H3	C1	C5	111.439
H4	C1	C5	109.333	C5	C8	H9	106.381
C5	C8	H10	108.174	C5	C8	C11	115.173
H6	C5	Cl7	106.672	H6	C5	C8	108.434
Cl7	C5	C8	111.562	C8	C11	H12	110.239
C8	C11	H13	110.877	C8	C11	H14	110.961
H9	C8	H10	107.996	H9	C8	C11	108.614
H10	C8	C11	110.226	H12	C11	H13	108.437
H12	C11	H14	108.171	H13	C11	H14	108.061

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

using model chemistry: MP2/TZVP

States and conformations

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