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	hartrees
Energy at 0K	-578.382208
Energy at 298.15K	-578.389904
HF Energy	-578.382208
Nuclear repulsion energy	163.540405

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'	3191	3050	23.90	50.79	0.45	0.62
2	A'	3165	3025	24.85	84.03	0.70	0.82
3	A'	3145	3007	1.06	157.87	0.51	0.68
4	A'	3072	2937	19.14	249.74	0.03	0.05
5	A'	1550	1482	13.80	4.70	0.69	0.82
6	A'	1535	1467	11.88	28.27	0.75	0.85
7	A'	1470	1405	11.62	3.93	0.52	0.69
8	A'	1307	1250	39.91	9.40	0.68	0.81
9	A'	1225	1171	27.45	2.31	0.73	0.85
10	A'	1108	1059	19.86	8.27	0.59	0.74
11	A'	924	883	10.82	8.52	0.69	0.82
12	A'	588	562	38.27	21.75	0.31	0.47
13	A'	427	408	3.29	2.20	0.22	0.37
14	A'	340	325	3.52	2.19	0.54	0.70
15	A'	267	255	0.22	0.04	0.61	0.76
16	A"	3185	3044	10.56	40.50	0.75	0.86
17	A"	3155	3016	3.18	15.66	0.75	0.86
18	A"	3068	2933	9.28	4.20	0.75	0.86
19	A"	1530	1463	1.58	29.53	0.75	0.86
20	A"	1521	1454	4.23	8.02	0.75	0.86
21	A"	1455	1390	22.52	7.55	0.75	0.86
22	A"	1399	1337	3.01	3.06	0.75	0.86
23	A"	1194	1142	5.41	5.97	0.75	0.86
24	A"	989	945	0.24	1.94	0.75	0.86
25	A"	979	936	3.03	0.35	0.75	0.86
26	A"	317	303	2.42	2.10	0.75	0.86
27	A"	240	230	0.11	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.944	1.016	0.000
C2	0.608	-0.078	0.000
C3	0.608	-0.899	1.271
C4	0.608	-0.899	-1.271
H5	1.416	0.657	0.000
H6	1.524	-1.503	1.312
H7	1.524	-1.503	-1.312
H8	0.575	-0.263	2.159
H9	0.575	-0.263	-2.159
H10	-0.251	-1.576	1.297
H11	-0.251	-1.576	-1.297

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8993	2.7742	2.7742	2.3881	3.7629	3.7629	2.9338	2.9338	2.9800	2.9800
C2	1.8993		1.5137	1.5137	1.0923	2.1427	2.1427	2.1674	2.1674	2.1597	2.1597
C3	2.7742	1.5137		2.5428	2.1660	1.0973	2.8068	1.0927	3.4893	1.0942	2.7912
C4	2.7742	1.5137	2.5428		2.1660	2.8068	1.0973	3.4893	1.0927	2.7912	1.0942
H5	2.3881	1.0923	2.1660	2.1660		2.5295	2.5295	2.4934	2.4934	3.0738	3.0738
H6	3.7629	2.1427	1.0973	2.8068	2.5295		2.6246	1.7760	3.8063	1.7766	3.1563
H7	3.7629	2.1427	2.8068	1.0973	2.5295	2.6246		3.8063	1.7760	3.1563	1.7766
H8	2.9338	2.1674	1.0927	3.4893	2.4934	1.7760	3.8063		4.3184	1.7748	3.7879
H9	2.9338	2.1674	3.4893	1.0927	2.4934	3.8063	1.7760	4.3184		3.7879	1.7748
H10	2.9800	2.1597	1.0942	2.7912	3.0738	1.7766	3.1563	1.7748	3.7879		2.5931
H11	2.9800	2.1597	2.7912	1.0942	3.0738	3.1563	1.7766	3.7879	1.7748	2.5931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.217	Cl1	C2	C4	108.217
Cl1	C3	H5	56.204	C2	C3	H6	109.258
C2	C3	H8	111.500	C2	C3	H10	110.785
C2	C4	H7	109.258	C2	C4	H9	111.500
C2	C4	H11	110.785	C3	C2	C4	114.263
C3	C2	H5	111.409	C4	C2	H5	111.409
H6	C3	H8	108.384	H6	C3	H10	108.326
H7	C4	H9	108.384	H7	C4	H11	108.326
H8	C3	H10	108.503	H9	C4	H11	108.503

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

using model chemistry: PBE1PBE/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	-0.070
2	C	-0.348
3	C	-0.468
4	C	-0.468
5	H	0.227
6	H	0.177
7	H	0.177
8	H	0.195
9	H	0.195
10	H	0.191
11	H	0.191

	x	y	z	Total
	2.239	-1.802	0.000	2.875
CHELPG
AIM
ESP

	x	y	z
x	6.530	-1.462	0.000
y	-1.462	6.243	0.000
z	0.000	0.000	5.566

<r²>	122.754
(<r²>)^1/2	11.079

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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