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	hartrees
Energy at 0K	-578.684783
Energy at 298.15K	-578.692454
HF Energy	-578.684783
Nuclear repulsion energy	165.320040

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'	3148	3148	22.35	58.90	0.48	0.65
2	A'	3125	3125	35.72	93.50	0.72	0.84
3	A'	3097	3097	1.09	127.23	0.39	0.56
4	A'	3041	3041	22.13	349.28	0.01	0.02
5	A'	1478	1478	7.09	0.72	0.74	0.85
6	A'	1463	1463	9.54	6.86	0.74	0.85
7	A'	1392	1392	7.45	0.93	0.42	0.59
8	A'	1262	1262	30.27	5.53	0.52	0.69
9	A'	1170	1170	18.59	1.79	0.66	0.80
10	A'	1061	1061	16.56	4.39	0.19	0.33
11	A'	902	902	10.36	6.66	0.47	0.64
12	A'	620	620	30.07	17.60	0.17	0.29
13	A'	420	420	2.03	1.73	0.07	0.13
14	A'	337	337	2.14	1.58	0.42	0.59
15	A'	266	266	0.16	0.06	0.44	0.61
16	A"	3144	3144	12.32	38.11	0.75	0.86
17	A"	3117	3117	1.66	14.50	0.75	0.86
18	A"	3036	3036	12.50	5.50	0.75	0.86
19	A"	1456	1456	0.27	7.23	0.75	0.86
20	A"	1450	1450	1.81	2.81	0.75	0.86
21	A"	1384	1384	15.55	0.08	0.75	0.86
22	A"	1337	1337	0.17	1.85	0.75	0.86
23	A"	1153	1153	2.60	2.42	0.75	0.86
24	A"	940	940	0.03	0.53	0.75	0.86
25	A"	924	924	1.19	0.17	0.75	0.86
26	A"	322	322	1.63	1.12	0.75	0.86
27	A"	233	233	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.893	1.022	0.000
C2	0.572	-0.076	0.000
C3	0.572	-0.903	1.271
C4	0.572	-0.903	-1.271
H5	1.418	0.622	0.000
H6	1.478	-1.525	1.299
H7	1.478	-1.525	-1.299
H8	0.563	-0.264	2.162
H9	0.563	-0.264	-2.162
H10	-0.303	-1.565	1.306
H11	-0.303	-1.565	-1.306

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8305	2.7326	2.7326	2.3457	3.7148	3.7148	2.9063	2.9063	2.9571	2.9571
C2	1.8305		1.5167	1.5167	1.0968	2.1472	2.1472	2.1697	2.1697	2.1654	2.1654
C3	2.7326	1.5167		2.5421	2.1581	1.0999	2.7954	1.0960	3.4915	1.0976	2.8009
C4	2.7326	1.5167	2.5421		2.1581	2.7954	1.0999	3.4915	1.0960	2.8009	1.0976
H5	2.3457	1.0968	2.1581	2.1581		2.5101	2.5101	2.4877	2.4877	3.0742	3.0742
H6	3.7148	2.1472	1.0999	2.7954	2.5101		2.5981	1.7809	3.7951	1.7823	3.1564
H7	3.7148	2.1472	2.7954	1.0999	2.5101	2.5981		3.7951	1.7809	3.1564	1.7823
H8	2.9063	2.1697	1.0960	3.4915	2.4877	1.7809	3.7951		4.3230	1.7815	3.8034
H9	2.9063	2.1697	3.4915	1.0960	2.4877	3.7951	1.7809	4.3230		3.8034	1.7815
H10	2.9571	2.1654	1.0976	2.8009	3.0742	1.7823	3.1564	1.7815	3.8034		2.6121
H11	2.9571	2.1654	2.8009	1.0976	3.0742	3.1564	1.7823	3.8034	1.7815	2.6121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.096	Cl1	C2	C4	109.096
Cl1	C3	H5	55.841	C2	C3	H6	109.258
C2	C3	H8	111.275	C2	C3	H10	110.830
C2	C4	H7	109.258	C2	C4	H9	111.275
C2	C4	H11	110.830	C3	C2	C4	113.869
C3	C2	H5	110.303	C4	C2	H5	110.303
H6	C3	H8	108.390	H6	C3	H10	108.400
H7	C4	H9	108.390	H7	C4	H11	108.400
H8	C3	H10	108.611	H9	C4	H11	108.611

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

using model chemistry: B3PW91/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	-0.041
2	C	-0.534
3	C	1.185
4	C	1.185
5	H	-0.749
6	H	-0.206
7	H	-0.206
8	H	-0.212
9	H	-0.212
10	H	-0.105
11	H	-0.105

	x	y	z	Total
	1.790	-1.501	0.000	2.336
CHELPG
AIM
ESP

	x	y	z
x	8.073	-1.108	0.000
y	-1.108	8.314	0.000
z	0.000	0.000	8.105

<r²>	120.553
(<r²>)^1/2	10.980

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

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

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