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	hartrees
Energy at 0K	-575.517388
Energy at 298.15K	-575.525106
HF Energy	-575.406516
Nuclear repulsion energy	162.591643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3190	3037	21.24	29.01	0.03	0.07
2	A'	3166	3014	4.60	87.26	0.70	0.82
3	A'	3147	2996	10.27	136.09	0.63	0.78
4	A'	3080	2932	15.73	205.79	0.04	0.09
5	A'	1590	1514	11.56	3.13	0.65	0.78
6	A'	1577	1502	8.33	32.13	0.75	0.86
7	A'	1493	1421	7.59	3.93	0.45	0.62
8	A'	1307	1244	40.70	7.34	0.61	0.76
9	A'	1234	1175	31.52	2.85	0.72	0.83
10	A'	1109	1056	11.00	9.03	0.63	0.77
11	A'	888	846	11.62	9.11	0.68	0.81
12	A'	581	553	33.82	22.24	0.31	0.47
13	A'	421	400	2.65	2.25	0.21	0.35
14	A'	335	319	3.66	2.74	0.50	0.67
15	A'	275	262	0.19	0.05	0.52	0.69
16	A"	3173	3021	8.53	32.81	0.75	0.86
17	A"	3146	2995	3.46	15.40	0.75	0.86
18	A"	3076	2928	5.51	4.91	0.75	0.86
19	A"	1571	1495	1.25	29.96	0.75	0.86
20	A"	1564	1489	3.28	9.19	0.75	0.86
21	A"	1478	1407	14.25	7.25	0.75	0.86
22	A"	1411	1343	3.10	4.41	0.75	0.86
23	A"	1163	1107	5.65	5.51	0.75	0.86
24	A"	1007	958	2.95	0.12	0.75	0.86
25	A"	984	937	0.04	1.79	0.75	0.86
26	A"	315	300	2.10	2.40	0.75	0.86
27	A"	253	241	0.09	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.978	0.998	0.000
C2	0.632	-0.060	0.000
C3	0.632	-0.891	1.278
C4	0.632	-0.891	-1.278
H5	1.418	0.692	0.000
H6	1.556	-1.478	1.323
H7	1.556	-1.478	-1.323
H8	0.578	-0.252	2.161
H9	0.578	-0.252	-2.161
H10	-0.220	-1.574	1.282
H11	-0.220	-1.574	-1.282

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9269	2.7922	2.7922	2.4152	3.7822	3.7822	2.9410	2.9410	2.9721	2.9721
C2	1.9269		1.5246	1.5246	1.0877	2.1482	2.1482	2.1697	2.1697	2.1589	2.1589
C3	2.7922	1.5246		2.5567	2.1811	1.0956	2.8226	1.0911	3.4983	1.0920	2.7837
C4	2.7922	1.5246	2.5567		2.1811	2.8226	1.0956	3.4983	1.0911	2.7837	1.0920
H5	2.4152	1.0877	2.1811	2.1811		2.5452	2.5452	2.5028	2.5028	3.0757	3.0757
H6	3.7822	2.1482	1.0956	2.8226	2.5452		2.6467	1.7784	3.8209	1.7796	3.1550
H7	3.7822	2.1482	2.8226	1.0956	2.5452	2.6467		3.8209	1.7784	3.1550	1.7796
H8	2.9410	2.1697	1.0911	3.4983	2.5028	1.7784	3.8209		4.3212	1.7766	3.7733
H9	2.9410	2.1697	3.4983	1.0911	2.5028	3.8209	1.7784	4.3212		3.7733	1.7766
H10	2.9721	2.1589	1.0920	2.7837	3.0757	1.7796	3.1550	1.7766	3.7733		2.5645
H11	2.9721	2.1589	2.7837	1.0920	3.0757	3.1550	1.7796	3.7733	1.7766	2.5645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	107.423	Cl1	C2	C4	107.423
Cl1	C3	H5	56.513	C2	C3	H6	109.045
C2	C3	H8	111.012	C2	C3	H10	110.095
C2	C4	H7	109.045	C2	C4	H9	111.012
C2	C4	H11	110.095	C3	C2	C4	113.963
C3	C2	H5	112.136	C4	C2	H5	112.136
H6	C3	H8	108.839	H6	C3	H10	108.874
H7	C4	H9	108.839	H7	C4	H11	108.874
H8	C3	H10	108.937	H9	C4	H11	108.937

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)

using model chemistry: B2PLYP=FULL/3-21G

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 CH3CHClCH3 (Propane, 2-chloro-)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)