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	hartrees
Energy at 0K	-578.443612
Energy at 298.15K	-578.451350
HF Energy	-578.254797
Nuclear repulsion energy	165.493232

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'	3180	3029	25.99	58.88	0.53	0.69
2	A'	3160	3009	38.11	103.86	0.73	0.84
3	A'	3131	2982	1.99	132.24	0.41	0.58
4	A'	3079	2933	22.62	282.06	0.01	0.03
5	A'	1532	1459	9.51	1.10	0.75	0.85
6	A'	1519	1447	8.31	13.33	0.75	0.86
7	A'	1448	1380	6.81	0.99	0.75	0.85
8	A'	1317	1255	40.04	6.45	0.68	0.81
9	A'	1206	1149	15.44	0.79	0.74	0.85
10	A'	1101	1049	14.08	5.04	0.27	0.42
11	A'	908	865	11.38	9.01	0.62	0.77
12	A'	632	602	32.82	16.91	0.26	0.41
13	A'	428	408	2.29	2.13	0.09	0.17
14	A'	342	326	1.46	1.59	0.51	0.68
15	A'	276	263	0.12	0.08	0.65	0.79
16	A"	3176	3025	12.89	42.00	0.75	0.86
17	A"	3153	3003	2.39	14.54	0.75	0.86
18	A"	3075	2928	15.13	2.93	0.75	0.86
19	A"	1512	1440	0.32	13.91	0.75	0.86
20	A"	1507	1435	2.82	3.40	0.75	0.86
21	A"	1434	1365	11.56	1.15	0.75	0.86
22	A"	1378	1312	1.47	2.70	0.75	0.86
23	A"	1165	1110	2.56	3.63	0.75	0.86
24	A"	967	921	0.12	1.82	0.75	0.86
25	A"	955	910	1.08	0.16	0.75	0.86
26	A"	326	311	1.70	1.46	0.75	0.86
27	A"	246	234	0.04	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.890	1.025	0.000
C2	0.569	-0.072	0.000
C3	0.569	-0.907	1.270
C4	0.569	-0.907	-1.270
H5	1.419	0.612	0.000
H6	1.469	-1.528	1.293
H7	1.469	-1.528	-1.293
H8	0.562	-0.276	2.159
H9	0.562	-0.276	-2.159
H10	-0.304	-1.561	1.302
H11	-0.304	-1.561	-1.302

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8253	2.7340	2.7340	2.3454	3.7089	3.7089	2.9091	2.9091	2.9540	2.9540
C2	1.8253		1.5203	1.5203	1.0904	2.1456	2.1456	2.1688	2.1688	2.1625	2.1625
C3	2.7340	1.5203		2.5405	2.1545	1.0937	2.7869	1.0902	3.4870	1.0917	2.7941
C4	2.7340	1.5203	2.5405		2.1545	2.7869	1.0937	3.4870	1.0902	2.7941	1.0917
H5	2.3454	1.0904	2.1545	2.1545		2.5010	2.5010	2.4867	2.4867	3.0636	3.0636
H6	3.7089	2.1456	1.0937	2.7869	2.5010		2.5864	1.7722	3.7828	1.7735	3.1432
H7	3.7089	2.1456	2.7869	1.0937	2.5010	2.5864		3.7828	1.7722	3.1432	1.7735
H8	2.9091	2.1688	1.0902	3.4870	2.4867	1.7722	3.7828		4.3183	1.7712	3.7924
H9	2.9091	2.1688	3.4870	1.0902	2.4867	3.7828	1.7722	4.3183		3.7924	1.7712
H10	2.9540	2.1625	1.0917	2.7941	3.0636	1.7735	3.1432	1.7712	3.7924		2.6039
H11	2.9540	2.1625	2.7941	1.0917	3.0636	3.1432	1.7735	3.7924	1.7712	2.6039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.276	Cl1	C2	C4	109.276
Cl1	C3	H5	55.835	C2	C3	H6	109.251
C2	C3	H8	111.299	C2	C3	H10	110.703
C2	C4	H7	109.251	C2	C4	H9	111.299
C2	C4	H11	110.703	C3	C2	C4	113.344
C3	C2	H5	110.144	C4	C2	H5	110.144
H6	C3	H8	108.488	H6	C3	H10	108.488
H7	C4	H9	108.488	H7	C4	H11	108.488
H8	C3	H10	108.541	H9	C4	H11	108.541

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

using model chemistry: B2PLYP/6-31+G**

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	-0.127
2	C	0.011
3	C	-0.498
4	C	-0.498
5	H	0.179
6	H	0.146
7	H	0.146
8	H	0.162
9	H	0.162
10	H	0.159
11	H	0.159

	x	y	z	Total
	1.817	-1.512	0.000	2.363
CHELPG
AIM
ESP

	x	y	z
x	7.237	-1.149	-0.000
y	-1.149	7.321	0.000
z	-0.000	0.000	6.931

<r²>	120.787
(<r²>)^1/2	10.990

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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