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	hartrees
Energy at 0K	-578.757318
Energy at 298.15K	-578.765019
HF Energy	-578.757318
Nuclear repulsion energy	165.687925

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'	3168	3036	21.21	58.31	0.49	0.66
2	A'	3146	3014	34.93	91.84	0.72	0.84
3	A'	3116	2986	1.31	125.04	0.38	0.55
4	A'	3061	2933	21.57	341.05	0.01	0.02
5	A'	1486	1424	7.22	0.65	0.74	0.85
6	A'	1470	1408	9.41	6.54	0.74	0.85
7	A'	1402	1343	7.89	0.86	0.51	0.67
8	A'	1274	1221	30.66	5.44	0.56	0.72
9	A'	1180	1131	18.76	1.97	0.64	0.78
10	A'	1070	1025	16.41	4.12	0.20	0.34
11	A'	911	873	10.12	6.72	0.47	0.64
12	A'	631	605	29.36	16.72	0.18	0.30
13	A'	423	405	1.98	1.62	0.07	0.14
14	A'	339	325	1.97	1.45	0.47	0.64
15	A'	268	257	0.15	0.05	0.54	0.70
16	A"	3165	3033	11.89	37.35	0.75	0.86
17	A"	3138	3008	1.59	13.81	0.75	0.86
18	A"	3056	2929	12.20	5.22	0.75	0.86
19	A"	1463	1402	0.21	7.13	0.75	0.86
20	A"	1457	1396	1.73	2.55	0.75	0.86
21	A"	1394	1336	15.61	0.02	0.75	0.86
22	A"	1345	1289	0.11	1.95	0.75	0.86
23	A"	1164	1115	2.43	2.41	0.75	0.86
24	A"	948	908	0.02	0.56	0.75	0.86
25	A"	931	892	1.26	0.16	0.75	0.86
26	A"	325	311	1.62	1.09	0.75	0.86
27	A"	237	227	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.890	1.019	0.000
C2	0.570	-0.074	0.000
C3	0.570	-0.901	1.269
C4	0.570	-0.901	-1.269
H5	1.417	0.621	0.000
H6	1.475	-1.524	1.297
H7	1.475	-1.524	-1.297
H8	0.561	-0.263	2.158
H9	0.561	-0.263	-2.158
H10	-0.306	-1.560	1.303
H11	-0.306	-1.560	-1.303

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8235	2.7254	2.7254	2.3409	3.7066	3.7066	2.8995	2.8995	2.9485	2.9485
C2	1.8235		1.5146	1.5146	1.0957	2.1453	2.1453	2.1665	2.1665	2.1620	2.1620
C3	2.7254	1.5146		2.5376	2.1549	1.0989	2.7909	1.0949	3.4861	1.0966	2.7958
C4	2.7254	1.5146	2.5376		2.1549	2.7909	1.0989	3.4861	1.0949	2.7958	1.0966
H5	2.3409	1.0957	2.1549	2.1549		2.5066	2.5066	2.4840	2.4840	3.0698	3.0698
H6	3.7066	2.1453	1.0989	2.7909	2.5066		2.5935	1.7795	3.7897	1.7811	3.1515
H7	3.7066	2.1453	2.7909	1.0989	2.5066	2.5935		3.7897	1.7795	3.1515	1.7811
H8	2.8995	2.1665	1.0949	3.4861	2.4840	1.7795	3.7897		4.3166	1.7797	3.7972
H9	2.8995	2.1665	3.4861	1.0949	2.4840	3.7897	1.7795	4.3166		3.7972	1.7797
H10	2.9485	2.1620	1.0966	2.7958	3.0698	1.7811	3.1515	1.7797	3.7972		2.6065
H11	2.9485	2.1620	2.7958	1.0966	3.0698	3.1515	1.7811	3.7972	1.7797	2.6065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.113	Cl1	C2	C4	109.113
Cl1	C3	H5	55.862	C2	C3	H6	109.312
C2	C3	H8	111.230	C2	C3	H10	110.769
C2	C4	H7	109.312	C2	C4	H9	111.230
C2	C4	H11	110.769	C3	C2	C4	113.804
C3	C2	H5	110.256	C4	C2	H5	110.256
H6	C3	H8	108.417	H6	C3	H10	108.437
H7	C4	H9	108.417	H7	C4	H11	108.437
H8	C3	H10	108.603	H9	C4	H11	108.603

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

using model chemistry: mPW1PW91/aug-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	-0.150
2	C	-0.526
3	C	0.702
4	C	0.702
5	H	-0.186
6	H	-0.086
7	H	-0.086
8	H	-0.121
9	H	-0.121
10	H	-0.063
11	H	-0.063

	x	y	z	Total
	1.788	-1.497	0.000	2.333
CHELPG
AIM
ESP

	x	y	z
x	7.942	-1.123	0.000
y	-1.123	8.179	0.000
z	0.000	0.000	7.939

<r²>	120.082
(<r²>)^1/2	10.958

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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