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	hartrees
Energy at 0K	-578.825050
Energy at 298.15K	-578.832669
HF Energy	-578.825050
Nuclear repulsion energy	165.670748

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'	3117	3117	28.41	56.34	0.43	0.60
2	A'	3095	3095	38.29	89.41	0.74	0.85
3	A'	3070	3070	0.30	138.74	0.38	0.55
4	A'	3024	3024	27.06	323.91	0.02	0.04
5	A'	1517	1517	6.32	1.00	0.75	0.86
6	A'	1501	1501	9.58	7.18	0.74	0.85
7	A'	1423	1423	4.37	0.48	0.49	0.66
8	A'	1278	1278	29.29	4.48	0.55	0.71
9	A'	1183	1183	17.91	1.40	0.66	0.80
10	A'	1074	1074	12.99	4.04	0.20	0.33
11	A'	885	885	11.26	7.37	0.46	0.63
12	A'	610	610	31.35	15.58	0.18	0.30
13	A'	406	406	2.31	1.82	0.09	0.16
14	A'	324	324	1.71	1.46	0.48	0.65
15	A'	260	260	0.16	0.05	0.51	0.68
16	A"	3113	3113	14.74	37.89	0.75	0.86
17	A"	3087	3087	2.95	14.81	0.75	0.86
18	A"	3019	3019	12.84	7.11	0.75	0.86
19	A"	1497	1497	0.22	7.09	0.75	0.86
20	A"	1488	1488	2.28	3.02	0.75	0.86
21	A"	1406	1406	8.26	0.23	0.75	0.86
22	A"	1359	1359	2.20	1.83	0.75	0.86
23	A"	1143	1143	2.98	2.46	0.75	0.86
24	A"	946	946	0.28	0.87	0.75	0.86
25	A"	933	933	0.80	0.24	0.75	0.86
26	A"	312	312	1.68	1.17	0.75	0.86
27	A"	235	235	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.895	1.016	0.000
C2	0.573	-0.068	0.000
C3	0.573	-0.900	1.271
C4	0.573	-0.900	-1.271
H5	1.410	0.629	0.000
H6	1.477	-1.516	1.300
H7	1.477	-1.516	-1.300
H8	0.558	-0.266	2.157
H9	0.558	-0.266	-2.157
H10	-0.295	-1.560	1.299
H11	-0.295	-1.560	-1.299

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8245	2.7275	2.7275	2.3368	3.7044	3.7044	2.8991	2.8991	2.9465	2.9465
C2	1.8245		1.5190	1.5190	1.0896	2.1453	2.1453	2.1664	2.1664	2.1607	2.1607
C3	2.7275	1.5190		2.5421	2.1576	1.0941	2.7942	1.0899	3.4866	1.0913	2.7925
C4	2.7275	1.5190	2.5421		2.1576	2.7942	1.0941	3.4866	1.0899	2.7925	1.0913
H5	2.3368	1.0896	2.1576	2.1576		2.5092	2.5092	2.4865	2.4865	3.0646	3.0646
H6	3.7044	2.1453	1.0941	2.7942	2.5092		2.6004	1.7726	3.7897	1.7732	3.1468
H7	3.7044	2.1453	2.7942	1.0941	2.5092	2.6004		3.7897	1.7726	3.1468	1.7732
H8	2.8991	2.1664	1.0899	3.4866	2.4865	1.7726	3.7897		4.3146	1.7716	3.7884
H9	2.8991	2.1664	3.4866	1.0899	2.4865	3.7897	1.7726	4.3146		3.7884	1.7716
H10	2.9465	2.1607	1.0913	2.7925	3.0646	1.7732	3.1468	1.7716	3.7884		2.5990
H11	2.9465	2.1607	2.7925	1.0913	3.0646	3.1468	1.7732	3.7884	1.7716	2.5990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.982	Cl1	C2	C4	108.982
Cl1	C3	H5	55.692	C2	C3	H6	109.289
C2	C3	H8	111.211	C2	C3	H10	110.670
C2	C4	H7	109.289	C2	C4	H9	111.211
C2	C4	H11	110.670	C3	C2	C4	113.600
C3	C2	H5	110.524	C4	C2	H5	110.524
H6	C3	H8	108.518	H6	C3	H10	108.462
H7	C4	H9	108.518	H7	C4	H11	108.462
H8	C3	H10	108.622	H9	C4	H11	108.622

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	Cl	-0.296
2	C	-0.199
3	C	-0.125
4	C	-0.125
5	H	0.102
6	H	0.104
7	H	0.104
8	H	0.103
9	H	0.103
10	H	0.114
11	H	0.114

	x	y	z	Total
	1.773	-1.472	0.000	2.304
CHELPG
AIM
ESP

	x	y	z
x	7.932	-1.142	0.000
y	-1.142	8.163	0.000
z	0.000	0.000	7.985

<r²>	120.154
(<r²>)^1/2	10.961

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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