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	hartrees
Energy at 0K	-578.662740
Energy at 298.15K	-578.670406
HF Energy	-578.662740
Nuclear repulsion energy	165.809987

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'	3152	3030	20.05	56.68	0.57	0.73
2	A'	3130	3009	30.69	97.31	0.74	0.85
3	A'	3094	2974	3.14	114.23	0.42	0.59
4	A'	3048	2930	18.47	226.92	0.02	0.04
5	A'	1500	1442	6.15	2.34	0.73	0.84
6	A'	1485	1427	7.37	20.25	0.75	0.85
7	A'	1411	1356	4.97	2.60	0.51	0.68
8	A'	1280	1231	33.95	5.77	0.71	0.83
9	A'	1181	1136	18.06	0.95	0.66	0.79
10	A'	1075	1034	15.73	4.17	0.41	0.58
11	A'	901	866	10.53	7.09	0.59	0.75
12	A'	632	608	28.37	14.98	0.22	0.37
13	A'	417	401	1.96	1.21	0.12	0.22
14	A'	333	320	1.84	1.03	0.51	0.68
15	A'	267	257	0.17	0.03	0.59	0.74
16	A"	3148	3026	10.02	38.96	0.75	0.86
17	A"	3124	3003	1.87	13.32	0.75	0.86
18	A"	3044	2926	11.86	2.86	0.75	0.86
19	A"	1477	1420	0.45	17.53	0.75	0.86
20	A"	1472	1415	1.56	8.45	0.75	0.86
21	A"	1396	1342	10.55	3.52	0.75	0.86
22	A"	1352	1300	1.45	2.53	0.75	0.86
23	A"	1153	1108	3.02	3.26	0.75	0.86
24	A"	948	912	0.06	1.95	0.75	0.86
25	A"	934	898	1.38	0.18	0.75	0.86
26	A"	320	307	1.65	1.24	0.75	0.86
27	A"	239	230	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.885	1.021	0.000
C2	0.567	-0.071	0.000
C3	0.567	-0.903	1.270
C4	0.567	-0.903	-1.270
H5	1.415	0.618	0.000
H6	1.468	-1.526	1.298
H7	1.468	-1.526	-1.298
H8	0.557	-0.269	2.159
H9	0.557	-0.269	-2.159
H10	-0.307	-1.560	1.304
H11	-0.307	-1.560	-1.304

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8169	2.7242	2.7242	2.3356	3.7026	3.7026	2.8995	2.8995	2.9489	2.9489
C2	1.8169		1.5178	1.5178	1.0930	2.1479	2.1479	2.1684	2.1684	2.1632	2.1632
C3	2.7242	1.5178		2.5397	2.1550	1.0961	2.7920	1.0924	3.4873	1.0939	2.7962
C4	2.7242	1.5178	2.5397		2.1550	2.7920	1.0961	3.4873	1.0924	2.7962	1.0939
H5	2.3356	1.0930	2.1550	2.1550		2.5065	2.5065	2.4868	2.4868	3.0673	3.0673
H6	3.7026	2.1479	1.0961	2.7920	2.5065		2.5963	1.7752	3.7900	1.7754	3.1499
H7	3.7026	2.1479	2.7920	1.0961	2.5065	2.5963		3.7900	1.7752	3.1499	1.7754
H8	2.8995	2.1684	1.0924	3.4873	2.4868	1.7752	3.7900		4.3187	1.7739	3.7958
H9	2.8995	2.1684	3.4873	1.0924	2.4868	3.7900	1.7752	4.3187		3.7958	1.7739
H10	2.9489	2.1632	1.0939	2.7962	3.0673	1.7754	3.1499	1.7739	3.7958		2.6075
H11	2.9489	2.1632	2.7962	1.0939	3.0673	3.1499	1.7754	3.7958	1.7739	2.6075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.226	Cl1	C2	C4	109.226
Cl1	C3	H5	55.736	C2	C3	H6	109.450
C2	C3	H8	111.302	C2	C3	H10	110.800
C2	C4	H7	109.450	C2	C4	H9	111.302
C2	C4	H11	110.800	C3	C2	C4	113.569
C3	C2	H5	110.200	C4	C2	H5	110.200
H6	C3	H8	108.416	H6	C3	H10	108.328
H7	C4	H9	108.416	H7	C4	H11	108.328
H8	C3	H10	108.464	H9	C4	H11	108.464

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

using model chemistry: B3PW91/6-31G(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	-0.191
2	C	-0.031
3	C	-0.433
4	C	-0.433
5	H	0.158
6	H	0.146
7	H	0.146
8	H	0.161
9	H	0.161
10	H	0.158
11	H	0.158

	x	y	z	Total
	1.726	-1.470	0.000	2.267
CHELPG
AIM
ESP

	x	y	z
x	6.788	-1.131	0.000
y	-1.131	6.894	0.000
z	0.000	0.000	6.531

<r²>	119.575
(<r²>)^1/2	10.935

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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