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	hartrees
Energy at 0K	-578.734204
Energy at 298.15K	-578.741828
HF Energy	-578.734204
Nuclear repulsion energy	164.499446

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'	3080	3080	46.51	60.22	0.48	0.65
2	A'	3056	3056	52.62	102.70	0.74	0.85
3	A'	3032	3032	1.65	162.27	0.46	0.63
4	A'	2983	2983	33.73	282.04	0.03	0.06
5	A'	1499	1499	8.82	1.65	0.75	0.86
6	A'	1482	1482	8.34	15.71	0.74	0.85
7	A'	1406	1406	5.96	1.53	0.74	0.85
8	A'	1274	1274	36.51	8.34	0.73	0.84
9	A'	1168	1168	18.97	1.29	0.75	0.86
10	A'	1067	1067	17.94	5.32	0.49	0.66
11	A'	871	871	12.10	6.62	0.66	0.80
12	A'	576	576	38.69	17.04	0.28	0.44
13	A'	418	418	3.31	1.62	0.21	0.35
14	A'	335	335	3.21	2.15	0.67	0.80
15	A'	273	273	0.21	0.06	0.74	0.85
16	A"	3075	3075	20.41	47.74	0.75	0.86
17	A"	3047	3047	5.26	18.78	0.75	0.86
18	A"	2977	2977	16.96	7.00	0.75	0.86
19	A"	1475	1475	0.51	17.92	0.75	0.86
20	A"	1468	1468	2.01	4.74	0.75	0.86
21	A"	1390	1390	12.05	2.75	0.75	0.86
22	A"	1341	1341	2.68	2.58	0.75	0.86
23	A"	1130	1130	3.84	3.26	0.75	0.86
24	A"	938	938	1.22	0.77	0.75	0.86
25	A"	933	933	0.48	0.75	0.75	0.86
26	A"	318	318	1.58	1.41	0.75	0.86
27	A"	242	242	0.10	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.907	1.025	0.000
C2	0.582	-0.075	0.000
C3	0.582	-0.906	1.274
C4	0.582	-0.906	-1.274
H5	1.419	0.631	0.000
H6	1.490	-1.525	1.306
H7	1.490	-1.525	-1.306
H8	0.567	-0.271	2.166
H9	0.567	-0.271	-2.166
H10	-0.289	-1.571	1.307
H11	-0.289	-1.571	-1.307

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8511	2.7509	2.7509	2.3595	3.7348	3.7348	2.9232	2.9232	2.9714	2.9714
C2	1.8511		1.5212	1.5212	1.0950	2.1519	2.1519	2.1750	2.1750	2.1689	2.1689
C3	2.7509	1.5212		2.5487	2.1646	1.0992	2.8043	1.0948	3.4985	1.0963	2.8041
C4	2.7509	1.5212	2.5487		2.1646	2.8043	1.0992	3.4985	1.0948	2.8041	1.0963
H5	2.3595	1.0950	2.1646	2.1646		2.5209	2.5209	2.4960	2.4960	3.0778	3.0778
H6	3.7348	2.1519	1.0992	2.8043	2.5209		2.6115	1.7783	3.8048	1.7791	3.1608
H7	3.7348	2.1519	2.8043	1.0992	2.5209	2.6115		3.8048	1.7783	3.1608	1.7791
H8	2.9232	2.1750	1.0948	3.4985	2.4960	1.7783	3.8048		4.3322	1.7783	3.8059
H9	2.9232	2.1750	3.4985	1.0948	2.4960	3.8048	1.7783	4.3322		3.8059	1.7783
H10	2.9714	2.1689	1.0963	2.8041	3.0778	1.7791	3.1608	1.7783	3.8059		2.6135
H11	2.9714	2.1689	2.8041	1.0963	3.0778	3.1608	1.7791	3.8059	1.7783	2.6135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.932	Cl1	C2	C4	108.932
Cl1	C3	H5	55.847	C2	C3	H6	109.354
C2	C3	H8	111.451	C2	C3	H10	110.873
C2	C4	H7	109.354	C2	C4	H9	111.451
C2	C4	H11	110.873	C3	C2	C4	113.799
C3	C2	H5	110.604	C4	C2	H5	110.604
H6	C3	H8	108.301	H6	C3	H10	108.260
H7	C4	H9	108.301	H7	C4	H11	108.260
H8	C3	H10	108.512	H9	C4	H11	108.512

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

using model chemistry: B97D3/6-311G*

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	-0.119
2	C	-0.302
3	C	-0.571
4	C	-0.571
5	H	0.247
6	H	0.208
7	H	0.208
8	H	0.230
9	H	0.230
10	H	0.221
11	H	0.221

	x	y	z	Total
	1.884	-1.584	0.000	2.461
CHELPG
AIM
ESP

	x	y	z
x	7.125	-1.489	0.000
y	-1.489	7.127	0.000
z	0.000	0.000	6.667

<r²>	121.809
(<r²>)^1/2	11.037

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

using model chemistry: B97D3/6-311G*

States and conformations

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