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	hartrees
Energy at 0K	-578.694104
Energy at 298.15K	-578.701700
HF Energy	-578.694104
Nuclear repulsion energy	164.684709

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'	3093	3093	28.44	59.67	0.56	0.72
2	A'	3068	3068	39.63	97.55	0.75	0.86
3	A'	3034	3034	3.94	123.21	0.41	0.58
4	A'	2989	2989	25.79	241.98	0.03	0.05
5	A'	1480	1480	4.76	2.25	0.72	0.84
6	A'	1464	1464	5.63	21.31	0.74	0.85
7	A'	1389	1389	2.82	3.31	0.43	0.60
8	A'	1253	1253	33.79	5.87	0.70	0.83
9	A'	1160	1160	18.68	1.10	0.71	0.83
10	A'	1055	1055	13.40	4.52	0.43	0.61
11	A'	869	869	11.51	6.88	0.59	0.74
12	A'	588	588	32.97	15.73	0.24	0.38
13	A'	414	414	2.67	1.54	0.11	0.21
14	A'	331	331	2.70	1.47	0.47	0.64
15	A'	267	267	0.21	0.05	0.50	0.67
16	A"	3089	3089	14.15	39.97	0.75	0.86
17	A"	3061	3061	3.43	14.51	0.75	0.86
18	A"	2984	2984	14.68	4.86	0.75	0.86
19	A"	1457	1457	0.29	17.98	0.75	0.86
20	A"	1451	1451	1.13	9.05	0.75	0.86
21	A"	1372	1372	6.32	4.76	0.75	0.86
22	A"	1330	1330	3.51	2.57	0.75	0.86
23	A"	1124	1124	3.83	3.05	0.75	0.86
24	A"	930	930	0.69	1.27	0.75	0.86
25	A"	922	922	0.46	0.67	0.75	0.86
26	A"	316	316	1.74	1.37	0.75	0.86
27	A"	237	237	0.04	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.901	1.025	0.000
C2	0.577	-0.072	0.000
C3	0.577	-0.907	1.275
C4	0.577	-0.907	-1.275
H5	1.420	0.629	0.000
H6	1.486	-1.526	1.302
H7	1.486	-1.526	-1.302
H8	0.563	-0.271	2.167
H9	0.563	-0.271	-2.167
H10	-0.296	-1.571	1.303
H11	-0.296	-1.571	-1.303

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8408	2.7464	2.7464	2.3542	3.7282	3.7282	2.9189	2.9189	2.9671	2.9671
C2	1.8408		1.5242	1.5242	1.0961	2.1529	2.1529	2.1767	2.1767	2.1696	2.1696
C3	2.7464	1.5242		2.5507	2.1668	1.0999	2.8019	1.0955	3.5010	1.0971	2.8023
C4	2.7464	1.5242	2.5507		2.1668	2.8019	1.0999	3.5010	1.0955	2.8023	1.0971
H5	2.3542	1.0961	2.1668	2.1668		2.5190	2.5190	2.4987	2.4987	3.0792	3.0792
H6	3.7282	2.1529	1.0999	2.8019	2.5190		2.6037	1.7824	3.8031	1.7817	3.1563
H7	3.7282	2.1529	2.8019	1.0999	2.5190	2.6037		3.8031	1.7824	3.1563	1.7817
H8	2.9189	2.1767	1.0955	3.5010	2.4987	1.7824	3.8031		4.3350	1.7810	3.8043
H9	2.9189	2.1767	3.5010	1.0955	2.4987	3.8031	1.7824	4.3350		3.8043	1.7810
H10	2.9671	2.1696	1.0971	2.8023	3.0792	1.7817	3.1563	1.7810	3.8043		2.6068
H11	2.9671	2.1696	2.8023	1.0971	3.0792	3.1563	1.7817	3.8043	1.7810	2.6068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.047	Cl1	C2	C4	109.047
Cl1	C3	H5	55.766	C2	C3	H6	109.187
C2	C3	H8	111.329	C2	C3	H10	110.667
C2	C4	H7	109.187	C2	C4	H9	111.329
C2	C4	H11	110.667	C3	C2	C4	113.591
C3	C2	H5	110.508	C4	C2	H5	110.508
H6	C3	H8	108.559	H6	C3	H10	108.384
H7	C4	H9	108.559	H7	C4	H11	108.384
H8	C3	H10	108.643	H9	C4	H11	108.643

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

using model chemistry: B97D3/6-31G(2df,p)

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	-0.211
2	C	0.021
3	C	-0.374
4	C	-0.374
5	H	0.134
6	H	0.125
7	H	0.125
8	H	0.140
9	H	0.140
10	H	0.138
11	H	0.138

	x	y	z	Total
	1.757	-1.486	0.000	2.301
CHELPG
AIM
ESP

	x	y	z
x	6.944	-1.205	0.000
y	-1.205	7.051	0.000
z	0.000	0.000	6.684

<r²>	120.968
(<r²>)^1/2	10.999

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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