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	hartrees
Energy at 0K	-578.674003
Energy at 298.15K	-578.681690
HF Energy	-578.674003
Nuclear repulsion energy	165.262771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3045	18.47
2	A'	3134	3024	30.35
3	A'	3095	2987	4.99
4	A'	3048	2941	19.22
5	A'	1476	1424	6.48
6	A'	1460	1409	8.90
7	A'	1395	1347	5.39
8	A'	1267	1223	32.28
9	A'	1173	1132	19.76
10	A'	1068	1030	16.92
11	A'	905	873	10.39
12	A'	627	605	29.80
13	A'	420	405	2.35
14	A'	336	324	2.09
15	A'	273	264	0.17
16	A"	3153	3042	10.04
17	A"	3128	3019	1.73
18	A"	3044	2938	13.04
19	A"	1453	1403	0.47
20	A"	1449	1398	0.99
21	A"	1388	1339	13.12
22	A"	1344	1297	0.92
23	A"	1156	1116	3.52
24	A"	945	912	0.08
25	A"	931	898	1.45
26	A"	322	311	2.04
27	A"	243	235	0.04

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.891	1.024	0.000
C2	0.570	-0.075	0.000
C3	0.570	-0.904	1.270
C4	0.570	-0.904	-1.270
H5	1.422	0.622	0.000
H6	1.477	-1.531	1.301
H7	1.477	-1.531	-1.301
H8	0.561	-0.266	2.165
H9	0.561	-0.266	-2.165
H10	-0.308	-1.567	1.307
H11	-0.308	-1.567	-1.307

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8278	2.7321	2.7321	2.3470	3.7181	3.7181	2.9081	2.9081	2.9593	2.9593
C2	1.8278		1.5170	1.5170	1.1004	2.1528	2.1528	2.1733	2.1733	2.1690	2.1690
C3	2.7321	1.5170		2.5407	2.1605	1.1029	2.7977	1.0991	3.4941	1.1009	2.8021
C4	2.7321	1.5170	2.5407		2.1605	2.7977	1.1029	3.4941	1.0991	2.8021	1.1009
H5	2.3470	1.1004	2.1605	2.1605		2.5157	2.5157	2.4930	2.4930	3.0807	3.0807
H6	3.7181	2.1528	1.1029	2.7977	2.5157		2.6020	1.7849	3.8016	1.7859	3.1606
H7	3.7181	2.1528	2.7977	1.1029	2.5157	2.6020		3.8016	1.7849	3.1606	1.7859
H8	2.9081	2.1733	1.0991	3.4941	2.4930	1.7849	3.8016		4.3299	1.7848	3.8080
H9	2.9081	2.1733	3.4941	1.0991	2.4930	3.8016	1.7849	4.3299		3.8080	1.7848
H10	2.9593	2.1690	1.1009	2.8021	3.0807	1.7859	3.1606	1.7848	3.8080		2.6134
H11	2.9593	2.1690	2.8021	1.1009	3.0807	3.1606	1.7859	3.8080	1.7848	2.6134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.182	Cl1	C2	C4	109.182
Cl1	C3	H5	55.869	C2	C3	H6	109.496
C2	C3	H8	111.348	C2	C3	H10	110.893
C2	C4	H7	109.496	C2	C4	H9	111.348
C2	C4	H11	110.893	C3	C2	C4	113.734
C3	C2	H5	110.250	C4	C2	H5	110.250
H6	C3	H8	108.306	H6	C3	H10	108.266
H7	C4	H9	108.306	H7	C4	H11	108.266
H8	C3	H10	108.442	H9	C4	H11	108.442

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

using model chemistry: B3PW91/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	-0.144
2	C	-0.224
3	C	-0.021
4	C	-0.021
5	H	0.081
6	H	0.049
7	H	0.049
8	H	0.059
9	H	0.059
10	H	0.057
11	H	0.057

	x	y	z	Total
	1.703	-1.444	0.000	2.232
CHELPG
AIM
ESP

	x	y	z
x	6.659	-1.223	0.000
y	-1.223	6.699	0.000
z	0.000	0.000	6.381

<r²>	120.292
(<r²>)^1/2	10.968

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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