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	hartrees
Energy at 0K	-578.657284
Energy at 298.15K	-578.664819
HF Energy	-578.657284
Nuclear repulsion energy	162.924065

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'	3050	3055	27.73	70.95	0.51	0.68
2	A'	3025	3030	37.59	105.89	0.75	0.86
3	A'	2998	3003	2.93	165.04	0.39	0.56
4	A'	2954	2959	26.30	290.17	0.03	0.06
5	A'	1439	1441	4.30	3.15	0.75	0.86
6	A'	1422	1424	6.62	19.43	0.74	0.85
7	A'	1362	1364	2.39	3.03	0.51	0.67
8	A'	1218	1220	30.85	6.80	0.72	0.84
9	A'	1136	1138	22.14	1.83	0.72	0.84
10	A'	1033	1035	11.91	5.13	0.52	0.68
11	A'	858	859	11.31	7.07	0.59	0.75
12	A'	569	570	32.69	15.32	0.28	0.43
13	A'	408	409	3.16	1.88	0.20	0.33
14	A'	324	325	3.02	2.21	0.57	0.73
15	A'	263	264	0.24	0.10	0.66	0.79
16	A"	3047	3052	13.78	50.86	0.75	0.86
17	A"	3018	3023	3.67	18.36	0.75	0.86
18	A"	2948	2953	12.01	6.62	0.75	0.86
19	A"	1417	1419	0.18	20.96	0.75	0.86
20	A"	1410	1412	0.88	7.42	0.75	0.86
21	A"	1347	1350	6.98	4.59	0.75	0.86
22	A"	1310	1312	4.77	1.90	0.75	0.86
23	A"	1108	1110	4.55	3.35	0.75	0.86
24	A"	916	918	0.86	0.92	0.75	0.86
25	A"	909	911	0.31	0.55	0.75	0.86
26	A"	309	309	2.24	2.01	0.75	0.86
27	A"	235	236	0.05	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.915	1.037	0.000
C2	0.587	-0.082	0.000
C3	0.587	-0.915	1.284
C4	0.587	-0.915	-1.284
H5	1.432	0.633	0.000
H6	1.506	-1.538	1.319
H7	1.506	-1.538	-1.319
H8	0.571	-0.271	2.184
H9	0.571	-0.271	-2.184
H10	-0.292	-1.591	1.320
H11	-0.292	-1.591	-1.320

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8730	2.7781	2.7781	2.3821	3.7732	3.7732	2.9482	2.9482	3.0066	3.0066
C2	1.8730		1.5312	1.5312	1.1071	2.1694	2.1694	2.1925	2.1925	2.1890	2.1890
C3	2.7781	1.5312		2.5690	2.1821	1.1114	2.8304	1.1066	3.5281	1.1085	2.8307
C4	2.7781	1.5312	2.5690		2.1821	2.8304	1.1114	3.5281	1.1066	2.8307	1.1085
H5	2.3821	1.1071	2.1821	2.1821		2.5413	2.5413	2.5160	2.5160	3.1080	3.1080
H6	3.7732	2.1694	1.1114	2.8304	2.5413		2.6375	1.7971	3.8408	1.7987	3.1938
H7	3.7732	2.1694	2.8304	1.1114	2.5413	2.6375		3.8408	1.7971	3.1938	1.7987
H8	2.9482	2.1925	1.1066	3.5281	2.5160	1.7971	3.8408		4.3686	1.7976	3.8429
H9	2.9482	2.1925	3.5281	1.1066	2.5160	3.8408	1.7971	4.3686		3.8429	1.7976
H10	3.0066	2.1890	1.1085	2.8307	3.1080	1.7987	3.1938	1.7976	3.8429		2.6408
H11	3.0066	2.1890	2.8307	1.1085	3.1080	3.1938	1.7987	3.8429	1.7976	2.6408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.978	Cl1	C2	C4	108.978
Cl1	C3	H5	55.855	C2	C3	H6	109.326
C2	C3	H8	111.428	C2	C3	H10	111.034
C2	C4	H7	109.326	C2	C4	H9	111.428
C2	C4	H11	111.034	C3	C2	C4	114.047
C3	C2	H5	110.571	C4	C2	H5	110.571
H6	C3	H8	108.235	H6	C3	H10	108.235
H7	C4	H9	108.235	H7	C4	H11	108.235
H8	C3	H10	108.486	H9	C4	H11	108.486

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

using model chemistry: BLYP/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	-0.157
2	C	-0.135
3	C	0.074
4	C	0.074
5	H	0.037
6	H	0.013
7	H	0.013
8	H	0.020
9	H	0.020
10	H	0.021
11	H	0.021

	x	y	z	Total
	1.689	-1.407	0.000	2.198
CHELPG
AIM
ESP

	x	y	z
x	6.947	-1.338	0.000
y	-1.338	7.001	0.000
z	0.000	0.000	6.669

<r²>	123.537
(<r²>)^1/2	11.115

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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