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	hartrees
Energy at 0K	-578.445035
Energy at 298.15K	-578.452592
HF Energy	-578.445035
Nuclear repulsion energy	165.048357

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'	3061	3027	18.87	65.57	0.47	0.64
2	A'	3038	3004	30.06	100.19	0.74	0.85
3	A'	3005	2971	1.55	134.42	0.36	0.53
4	A'	2967	2934	21.84	378.47	0.01	0.03
5	A'	1452	1436	7.39	0.93	0.75	0.85
6	A'	1437	1421	10.31	6.78	0.73	0.85
7	A'	1363	1348	6.65	1.07	0.29	0.45
8	A'	1230	1217	26.69	5.67	0.50	0.67
9	A'	1143	1130	19.30	2.09	0.73	0.84
10	A'	1038	1027	14.90	4.78	0.22	0.36
11	A'	872	862	10.61	6.06	0.50	0.66
12	A'	596	590	28.17	16.46	0.17	0.29
13	A'	407	402	2.21	1.87	0.07	0.13
14	A'	324	320	2.19	1.68	0.44	0.61
15	A'	256	254	0.18	0.05	0.45	0.62
16	A"	3058	3023	11.22	40.08	0.75	0.86
17	A"	3031	2998	1.64	16.11	0.75	0.86
18	A"	2963	2930	11.12	8.53	0.75	0.86
19	A"	1431	1415	0.13	7.76	0.75	0.86
20	A"	1423	1408	2.38	2.30	0.75	0.86
21	A"	1348	1333	14.48	0.47	0.75	0.86
22	A"	1311	1296	1.54	1.74	0.75	0.86
23	A"	1119	1106	3.56	2.01	0.75	0.86
24	A"	919	909	0.31	0.42	0.75	0.86
25	A"	907	897	0.96	0.26	0.75	0.86
26	A"	309	306	1.54	1.14	0.75	0.86
27	A"	231	228	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.897	1.023	0.000
C2	0.574	-0.075	0.000
C3	0.574	-0.904	1.272
C4	0.574	-0.904	-1.272
H5	1.418	0.627	0.000
H6	1.482	-1.526	1.303
H7	1.482	-1.526	-1.303
H8	0.561	-0.268	2.165
H9	0.561	-0.268	-2.165
H10	-0.300	-1.569	1.304
H11	-0.300	-1.569	-1.304

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8357	2.7380	2.7380	2.3484	3.7223	3.7223	2.9114	2.9114	2.9624	2.9624
C2	1.8357		1.5183	1.5183	1.0977	2.1511	2.1511	2.1734	2.1734	2.1671	2.1671
C3	2.7380	1.5183		2.5435	2.1621	1.1010	2.7998	1.0968	3.4950	1.0986	2.7999
C4	2.7380	1.5183	2.5435		2.1621	2.7998	1.1010	3.4950	1.0968	2.7999	1.0986
H5	2.3484	1.0977	2.1621	2.1621		2.5175	2.5175	2.4945	2.4945	3.0780	3.0780
H6	3.7223	2.1511	1.1010	2.7998	2.5175		2.6053	1.7823	3.8022	1.7826	3.1578
H7	3.7223	2.1511	2.7998	1.1010	2.5175	2.6053		3.8022	1.7823	3.1578	1.7826
H8	2.9114	2.1734	1.0968	3.4950	2.4945	1.7823	3.8022		4.3296	1.7817	3.8033
H9	2.9114	2.1734	3.4950	1.0968	2.4945	3.8022	1.7823	4.3296		3.8033	1.7817
H10	2.9624	2.1671	1.0986	2.7999	3.0780	1.7826	3.1578	1.7817	3.8033		2.6077
H11	2.9624	2.1671	2.7999	1.0986	3.0780	3.1578	1.7826	3.8033	1.7817	2.6077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.073	Cl1	C2	C4	109.073
Cl1	C3	H5	55.793	C2	C3	H6	109.393
C2	C3	H8	111.407	C2	C3	H10	110.790
C2	C4	H7	109.393	C2	C4	H9	111.407
C2	C4	H11	110.790	C3	C2	C4	113.780
C3	C2	H5	110.448	C4	C2	H5	110.448
H6	C3	H8	108.383	H6	C3	H10	108.280
H7	C4	H9	108.383	H7	C4	H11	108.280
H8	C3	H10	108.503	H9	C4	H11	108.503

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.391
2	C	0.363
3	C	-0.709
4	C	-0.709
5	H	0.165
6	H	0.193
7	H	0.193
8	H	0.236
9	H	0.236
10	H	0.212
11	H	0.212

	x	y	z	Total
	1.737	-1.450	0.000	2.263
CHELPG
AIM
ESP

	x	y	z
x	8.373	-1.167	0.000
y	-1.167	8.667	0.000
z	0.000	0.000	8.470

<r²>	121.088
(<r²>)^1/2	11.004

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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