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	hartrees
Energy at 0K	-578.322825
Energy at 298.15K	-578.330385
HF Energy	-578.322825
Nuclear repulsion energy	161.995890

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'	3104	3061	26.68	56.13	0.49	0.66
2	A'	3075	3032	28.73	88.47	0.73	0.85
3	A'	3052	3010	1.38	156.28	0.45	0.62
4	A'	2986	2945	21.65	268.37	0.03	0.07
5	A'	1505	1485	12.03	5.27	0.69	0.81
6	A'	1488	1468	10.78	28.82	0.74	0.85
7	A'	1419	1400	9.30	5.60	0.44	0.61
8	A'	1255	1238	36.57	8.92	0.68	0.81
9	A'	1181	1164	30.52	2.90	0.69	0.81
10	A'	1065	1050	17.33	9.08	0.61	0.76
11	A'	887	875	11.22	7.54	0.72	0.84
12	A'	552	545	35.78	20.77	0.29	0.45
13	A'	413	407	3.77	2.36	0.21	0.35
14	A'	327	322	4.42	2.68	0.53	0.69
15	A'	260	256	0.31	0.06	0.53	0.69
16	A"	3098	3056	11.77	41.47	0.75	0.86
17	A"	3066	3024	4.20	17.98	0.75	0.86
18	A"	2981	2940	9.21	7.80	0.75	0.86
19	A"	1486	1465	1.20	30.84	0.75	0.86
20	A"	1475	1454	3.43	8.30	0.75	0.86
21	A"	1404	1384	18.58	9.89	0.75	0.86
22	A"	1352	1333	5.18	3.79	0.75	0.86
23	A"	1152	1136	6.80	6.12	0.75	0.86
24	A"	953	940	1.28	1.10	0.75	0.86
25	A"	945	932	1.50	0.66	0.75	0.86
26	A"	304	300	2.46	2.20	0.75	0.86
27	A"	235	232	0.14	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.960	1.024	0.000
C2	0.619	-0.082	0.000
C3	0.619	-0.905	1.281
C4	0.619	-0.905	-1.281
H5	1.426	0.667	0.000
H6	1.545	-1.508	1.326
H7	1.545	-1.508	-1.326
H8	0.580	-0.262	2.174
H9	0.580	-0.262	-2.174
H10	-0.243	-1.592	1.306
H11	-0.243	-1.592	-1.306

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9279	2.8027	2.8027	2.4124	3.8006	3.8006	2.9590	2.9590	3.0110	3.0110
C2	1.9279		1.5225	1.5225	1.1013	2.1560	2.1560	2.1820	2.1820	2.1746	2.1746
C3	2.8027	1.5225		2.5625	2.1827	1.1063	2.8317	1.1009	3.5150	1.1026	2.8127
C4	2.8027	1.5225	2.5625		2.1827	2.8317	1.1063	3.5150	1.1009	2.8127	1.1026
H5	2.4124	1.1013	2.1827	2.1827		2.5501	2.5501	2.5110	2.5110	3.0978	3.0978
H6	3.8006	2.1560	1.1063	2.8317	2.5501		2.6515	1.7895	3.8383	1.7901	3.1832
H7	3.8006	2.1560	2.8317	1.1063	2.5501	2.6515		3.8383	1.7895	3.1832	1.7901
H8	2.9590	2.1820	1.1009	3.5150	2.5110	1.7895	3.8383		4.3486	1.7890	3.8161
H9	2.9590	2.1820	3.5150	1.1009	2.5110	3.8383	1.7895	4.3486		3.8161	1.7890
H10	3.0110	2.1746	1.1026	2.8127	3.0978	1.7901	3.1832	1.7890	3.8161		2.6129
H11	3.0110	2.1746	2.8127	1.1026	3.0978	3.1832	1.7901	3.8161	1.7890	2.6129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.059	Cl1	C2	C4	108.059
Cl1	C3	H5	56.237	C2	C3	H6	109.170
C2	C3	H8	111.546	C2	C3	H10	110.856
C2	C4	H7	109.170	C2	C4	H9	111.546
C2	C4	H11	110.856	C3	C2	C4	114.605
C3	C2	H5	111.570	C4	C2	H5	111.570
H6	C3	H8	108.340	H6	C3	H10	108.274
H7	C4	H9	108.340	H7	C4	H11	108.274
H8	C3	H10	108.565	H9	C4	H11	108.565

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

using model chemistry: PBEPBE/6-31G

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	-0.081
2	C	-0.306
3	C	-0.430
4	C	-0.430
5	H	0.207
6	H	0.163
7	H	0.163
8	H	0.180
9	H	0.180
10	H	0.177
11	H	0.177

	x	y	z	Total
	2.211	-1.783	0.000	2.840
CHELPG
AIM
ESP

	x	y	z
x	6.714	-1.542	0.000
y	-1.542	6.463	0.000
z	0.000	0.000	5.809

<r²>	124.740
(<r²>)^1/2	11.169

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

using model chemistry: PBEPBE/6-31G

States and conformations

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