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	hartrees
Energy at 0K	-578.606291
Energy at 298.15K	-578.613951
HF Energy	-578.606291
Nuclear repulsion energy	163.037235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3042	28.46
2	A'	3150	3016	26.53
3	A'	3132	2999	1.69
4	A'	3059	2930	21.82
5	A'	1548	1482	13.05
6	A'	1532	1467	11.35
7	A'	1467	1405	9.88
8	A'	1302	1247	40.45
9	A'	1219	1167	27.72
10	A'	1103	1057	19.42
11	A'	911	873	11.27
12	A'	577	553	38.58
13	A'	423	405	3.67
14	A'	336	322	3.90
15	A'	264	253	0.24
16	A"	3170	3036	11.67
17	A"	3140	3007	4.17
18	A"	3055	2925	10.32
19	A"	1528	1464	1.52
20	A"	1518	1454	3.79
21	A"	1451	1390	19.55
22	A"	1395	1336	3.65
23	A"	1183	1133	5.91
24	A"	984	942	0.83
25	A"	975	934	2.20
26	A"	314	300	2.44
27	A"	236	226	0.11

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.949	1.021	0.000
C2	0.611	-0.081	0.000
C3	0.611	-0.902	1.275
C4	0.611	-0.902	-1.275
H5	1.417	0.656	0.000
H6	1.528	-1.504	1.318
H7	1.528	-1.504	-1.318
H8	0.577	-0.265	2.162
H9	0.577	-0.265	-2.162
H10	-0.247	-1.582	1.303
H11	-0.247	-1.582	-1.303

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9098	2.7853	2.7853	2.3935	3.7744	3.7744	2.9420	2.9420	2.9939	2.9939
C2	1.9098		1.5168	1.5168	1.0925	2.1452	2.1452	2.1705	2.1705	2.1641	2.1641
C3	2.7853	1.5168		2.5509	2.1692	1.0978	2.8158	1.0930	3.4967	1.0945	2.8006
C4	2.7853	1.5168	2.5509		2.1692	2.8158	1.0978	3.4967	1.0930	2.8006	1.0945
H5	2.3935	1.0925	2.1692	2.1692		2.5327	2.5327	2.4961	2.4961	3.0778	3.0778
H6	3.7744	2.1452	1.0978	2.8158	2.5327		2.6359	1.7761	3.8150	1.7769	3.1662
H7	3.7744	2.1452	2.8158	1.0978	2.5327	2.6359		3.8150	1.7761	3.1662	1.7769
H8	2.9420	2.1705	1.0930	3.4967	2.4961	1.7761	3.8150		4.3250	1.7753	3.7973
H9	2.9420	2.1705	3.4967	1.0930	2.4961	3.8150	1.7761	4.3250		3.7973	1.7753
H10	2.9939	2.1641	1.0945	2.8006	3.0778	1.7769	3.1662	1.7753	3.7973		2.6053
H11	2.9939	2.1641	2.8006	1.0945	3.0778	3.1662	1.7769	3.7973	1.7753	2.6053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.204	Cl1	C2	C4	108.204
Cl1	C3	H5	56.129	C2	C3	H6	109.211
C2	C3	H8	111.509	C2	C3	H10	110.909
C2	C4	H7	109.211	C2	C4	H9	111.509
C2	C4	H11	110.909	C3	C2	C4	114.462
C3	C2	H5	111.432	C4	C2	H5	111.432
H6	C3	H8	108.326	H6	C3	H10	108.295
H7	C4	H9	108.326	H7	C4	H11	108.295
H8	C3	H10	108.503	H9	C4	H11	108.503

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

using model chemistry: B3PW91/6-31G

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	-0.080
2	C	-0.326
3	C	-0.455
4	C	-0.455
5	H	0.220
6	H	0.172
7	H	0.172
8	H	0.190
9	H	0.190
10	H	0.186
11	H	0.186

	x	y	z	Total
	2.257	-1.823	0.000	2.901
CHELPG
AIM
ESP

	x	y	z
x	6.576	-1.493	0.000
y	-1.493	6.294	0.000
z	0.000	0.000	5.600

<r²>	123.408
(<r²>)^1/2	11.109

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

using model chemistry: B3PW91/6-31G

States and conformations

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