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	hartrees
Energy at 0K	-578.463070
Energy at 298.15K	-578.470769
HF Energy	-578.463070
Nuclear repulsion energy	165.798725

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'	3162	3162	19.93	60.36	0.49	0.66
2	A'	3140	3140	34.49	94.57	0.71	0.83
3	A'	3109	3109	1.29	125.72	0.39	0.56
4	A'	3053	3053	20.32	350.40	0.01	0.02
5	A'	1479	1479	7.35	0.70	0.74	0.85
6	A'	1464	1464	9.87	6.70	0.74	0.85
7	A'	1393	1393	8.54	0.88	0.48	0.65
8	A'	1267	1267	30.12	5.43	0.54	0.70
9	A'	1175	1175	17.97	1.90	0.64	0.78
10	A'	1064	1064	16.82	4.42	0.20	0.33
11	A'	913	913	9.73	6.52	0.46	0.63
12	A'	634	634	28.67	16.90	0.16	0.28
13	A'	422	422	1.86	1.59	0.06	0.12
14	A'	339	339	1.89	1.38	0.44	0.61
15	A'	268	268	0.15	0.05	0.47	0.64
16	A"	3159	3159	11.65	38.25	0.75	0.86
17	A"	3132	3132	1.15	13.96	0.75	0.86
18	A"	3048	3048	11.72	4.76	0.75	0.86
19	A"	1456	1456	0.31	6.97	0.75	0.86
20	A"	1451	1451	1.69	2.95	0.75	0.86
21	A"	1388	1388	17.04	0.02	0.75	0.86
22	A"	1338	1338	0.01	1.85	0.75	0.86
23	A"	1162	1162	2.21	2.48	0.75	0.86
24	A"	944	944	0.00	0.52	0.75	0.86
25	A"	924	924	1.29	0.18	0.75	0.86
26	A"	325	325	1.61	1.07	0.75	0.86
27	A"	235	235	0.03	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.889	1.018	0.000
C2	0.569	-0.072	0.000
C3	0.569	-0.900	1.268
C4	0.569	-0.900	-1.268
H5	1.418	0.623	0.000
H6	1.475	-1.523	1.294
H7	1.475	-1.523	-1.294
H8	0.560	-0.263	2.159
H9	0.560	-0.263	-2.159
H10	-0.307	-1.560	1.300
H11	-0.307	-1.560	-1.300

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8205	2.7225	2.7225	2.3401	3.7041	3.7041	2.8982	2.8982	2.9452	2.9452
C2	1.8205		1.5140	1.5140	1.0968	2.1451	2.1451	2.1672	2.1672	2.1613	2.1613
C3	2.7225	1.5140		2.5350	2.1555	1.0996	2.7878	1.0958	3.4851	1.0975	2.7917
C4	2.7225	1.5140	2.5350		2.1555	2.7878	1.0996	3.4851	1.0958	2.7917	1.0975
H5	2.3401	1.0968	2.1555	2.1555		2.5069	2.5069	2.4861	2.4861	3.0707	3.0707
H6	3.7041	2.1451	1.0996	2.7878	2.5069		2.5889	1.7813	3.7882	1.7823	3.1474
H7	3.7041	2.1451	2.7878	1.0996	2.5069	2.5889		3.7882	1.7813	3.1474	1.7823
H8	2.8982	2.1672	1.0958	3.4851	2.4861	1.7813	3.7882		4.3176	1.7812	3.7941
H9	2.8982	2.1672	3.4851	1.0958	2.4861	3.7882	1.7813	4.3176		3.7941	1.7812
H10	2.9452	2.1613	1.0975	2.7917	3.0707	1.7823	3.1474	1.7812	3.7941		2.5993
H11	2.9452	2.1613	2.7917	1.0975	3.0707	3.1474	1.7823	3.7941	1.7812	2.5993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.120	Cl1	C2	C4	109.120
Cl1	C3	H5	55.889	C2	C3	H6	109.295
C2	C3	H8	111.275	C2	C3	H10	110.692
C2	C4	H7	109.295	C2	C4	H9	111.275
C2	C4	H11	110.692	C3	C2	C4	113.687
C3	C2	H5	110.274	C4	C2	H5	110.274
H6	C3	H8	108.466	H6	C3	H10	108.434
H7	C4	H9	108.466	H7	C4	H11	108.434
H8	C3	H10	108.607	H9	C4	H11	108.607

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

using model chemistry: PBE1PBE/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	-0.022
2	C	-0.743
3	C	1.129
4	C	1.129
5	H	-0.680
6	H	-0.169
7	H	-0.169
8	H	-0.174
9	H	-0.174
10	H	-0.064
11	H	-0.064

	x	y	z	Total
	1.771	-1.475	0.000	2.305
CHELPG
AIM
ESP

	x	y	z
x	8.040	-1.081	0.000
y	-1.081	8.274	0.000
z	0.000	0.000	8.078

<r²>	119.969
(<r²>)^1/2	10.953

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

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