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	hartrees
Energy at 0K	-578.489297
Energy at 298.15K	-578.496995
HF Energy	-578.489297
Nuclear repulsion energy	165.747231

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'	3159	3159	20.76	61.42	0.48	0.65
2	A'	3137	3137	35.99	94.63	0.71	0.83
3	A'	3107	3107	1.25	127.60	0.39	0.56
4	A'	3051	3051	21.15	354.14	0.01	0.02
5	A'	1479	1479	7.25	0.70	0.74	0.85
6	A'	1464	1464	9.72	6.78	0.74	0.85
7	A'	1394	1394	8.35	0.92	0.47	0.64
8	A'	1267	1267	30.26	5.50	0.54	0.70
9	A'	1175	1175	17.96	1.92	0.64	0.78
10	A'	1064	1064	16.54	4.50	0.20	0.33
11	A'	911	911	9.89	6.58	0.47	0.64
12	A'	630	630	29.35	17.11	0.17	0.29
13	A'	422	422	1.91	1.62	0.06	0.12
14	A'	340	340	1.96	1.43	0.43	0.60
15	A'	269	269	0.15	0.05	0.46	0.63
16	A"	3156	3156	12.27	38.63	0.75	0.86
17	A"	3129	3129	1.18	14.10	0.75	0.86
18	A"	3046	3046	11.97	5.00	0.75	0.86
19	A"	1456	1456	0.29	7.11	0.75	0.86
20	A"	1451	1451	1.69	2.93	0.75	0.86
21	A"	1387	1387	16.81	0.03	0.75	0.86
22	A"	1339	1339	0.02	1.88	0.75	0.86
23	A"	1161	1161	2.23	2.49	0.75	0.86
24	A"	944	944	0.01	0.52	0.75	0.86
25	A"	924	924	1.24	0.18	0.75	0.86
26	A"	325	325	1.62	1.08	0.75	0.86
27	A"	235	235	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.890	1.018	0.000
C2	0.570	-0.072	0.000
C3	0.570	-0.900	1.267
C4	0.570	-0.900	-1.267
H5	1.418	0.623	0.000
H6	1.476	-1.523	1.294
H7	1.476	-1.523	-1.294
H8	0.560	-0.264	2.159
H9	0.560	-0.264	-2.159
H10	-0.306	-1.561	1.299
H11	-0.306	-1.561	-1.299

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8224	2.7238	2.7238	2.3414	3.7056	3.7056	2.8994	2.8994	2.9460	2.9460
C2	1.8224		1.5139	1.5139	1.0967	2.1449	2.1449	2.1673	2.1673	2.1610	2.1610
C3	2.7238	1.5139		2.5346	2.1556	1.0995	2.7874	1.0957	3.4848	1.0974	2.7909
C4	2.7238	1.5139	2.5346		2.1556	2.7874	1.0995	3.4848	1.0957	2.7909	1.0974
H5	2.3414	1.0967	2.1556	2.1556		2.5072	2.5072	2.4865	2.4865	3.0706	3.0706
H6	3.7056	2.1449	1.0995	2.7874	2.5072		2.5884	1.7812	3.7879	1.7822	3.1465
H7	3.7056	2.1449	2.7874	1.0995	2.5072	2.5884		3.7879	1.7812	3.1465	1.7822
H8	2.8994	2.1673	1.0957	3.4848	2.4865	1.7812	3.7879		4.3176	1.7811	3.7933
H9	2.8994	2.1673	3.4848	1.0957	2.4865	3.7879	1.7812	4.3176		3.7933	1.7811
H10	2.9460	2.1610	1.0974	2.7909	3.0706	1.7822	3.1465	1.7811	3.7933		2.5978
H11	2.9460	2.1610	2.7909	1.0974	3.0706	3.1465	1.7822	3.7933	1.7811	2.5978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.108	Cl1	C2	C4	109.108
Cl1	C3	H5	55.900	C2	C3	H6	109.288
C2	C3	H8	111.295	C2	C3	H10	110.682
C2	C4	H7	109.288	C2	C4	H9	111.295
C2	C4	H11	110.682	C3	C2	C4	113.676
C3	C2	H5	110.302	C4	C2	H5	110.302
H6	C3	H8	108.465	H6	C3	H10	108.430
H7	C4	H9	108.465	H7	C4	H11	108.430
H8	C3	H10	108.609	H9	C4	H11	108.609

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

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	-0.019
2	C	-0.663
3	C	1.171
4	C	1.171
5	H	-0.714
6	H	-0.190
7	H	-0.190
8	H	-0.196
9	H	-0.196
10	H	-0.087
11	H	-0.087

	x	y	z	Total
	1.774	-1.476	0.000	2.308
CHELPG
AIM
ESP

	x	y	z
x	8.065	-1.087	0.000
y	-1.087	8.297	0.000
z	0.000	0.000	8.097

<r²>	120.046
(<r²>)^1/2	10.957

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

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