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	hartrees
Energy at 0K	-578.697979
Energy at 298.15K	-578.705522
HF Energy	-578.697979
Nuclear repulsion energy	163.223201

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'	3049	3041	42.65	56.25	0.40	0.57
2	A'	3025	3017	39.75	88.39	0.73	0.85
3	A'	3006	2998	1.80	180.78	0.48	0.65
4	A'	2959	2952	32.64	286.68	0.04	0.08
5	A'	1489	1485	8.73	2.07	0.75	0.86
6	A'	1473	1469	8.88	16.20	0.74	0.85
7	A'	1398	1395	5.55	1.60	0.75	0.86
8	A'	1258	1254	35.96	8.34	0.71	0.83
9	A'	1157	1154	20.25	1.57	0.75	0.86
10	A'	1056	1053	16.87	5.63	0.49	0.66
11	A'	853	850	12.26	6.81	0.68	0.81
12	A'	560	559	38.07	18.17	0.29	0.44
13	A'	410	409	3.42	1.87	0.21	0.34
14	A'	327	326	3.42	2.55	0.65	0.79
15	A'	261	261	0.21	0.06	0.75	0.86
16	A"	3042	3035	17.67	49.05	0.75	0.86
17	A"	3014	3006	5.55	18.57	0.75	0.86
18	A"	2953	2945	12.11	9.84	0.75	0.86
19	A"	1468	1464	0.45	19.12	0.75	0.86
20	A"	1459	1456	2.37	4.35	0.75	0.86
21	A"	1381	1378	11.11	3.42	0.75	0.86
22	A"	1332	1329	3.48	2.55	0.75	0.86
23	A"	1112	1109	4.06	3.26	0.75	0.86
24	A"	931	929	1.78	0.23	0.75	0.86
25	A"	924	921	0.00	1.21	0.75	0.86
26	A"	309	308	1.51	1.52	0.75	0.86
27	A"	235	234	0.10	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.917	1.035	0.000
C2	0.588	-0.083	0.000
C3	0.588	-0.913	1.284
C4	0.588	-0.913	-1.284
H5	1.423	0.629	0.000
H6	1.499	-1.532	1.321
H7	1.499	-1.532	-1.321
H8	0.575	-0.273	2.176
H9	0.575	-0.273	-2.176
H10	-0.282	-1.582	1.324
H11	-0.282	-1.582	-1.324

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8754	2.7768	2.7768	2.3749	3.7652	3.7652	2.9453	2.9453	3.0013	3.0013
C2	1.8754		1.5290	1.5290	1.0970	2.1621	2.1621	2.1845	2.1845	2.1816	2.1816
C3	2.7768	1.5290		2.5684	2.1733	1.1023	2.8283	1.0975	3.5189	1.0990	2.8301
C4	2.7768	1.5290	2.5684		2.1733	2.8283	1.1023	3.5189	1.0975	2.8301	1.0990
H5	2.3749	1.0970	2.1733	2.1733		2.5342	2.5342	2.5038	2.5038	3.0905	3.0905
H6	3.7652	2.1621	1.1023	2.8283	2.5342		2.6414	1.7807	3.8297	1.7824	3.1894
H7	3.7652	2.1621	2.8283	1.1023	2.5342	2.6414		3.8297	1.7807	3.1894	1.7824
H8	2.9453	2.1845	1.0975	3.5189	2.5038	1.7807	3.8297		4.3522	1.7815	3.8340
H9	2.9453	2.1845	3.5189	1.0975	2.5038	3.8297	1.7807	4.3522		3.8340	1.7815
H10	3.0013	2.1816	1.0990	2.8301	3.0905	1.7824	3.1894	1.7815	3.8340		2.6482
H11	3.0013	2.1816	2.8301	1.0990	3.0905	3.1894	1.7824	3.8340	1.7815	2.6482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.881	Cl1	C2	C4	108.881
Cl1	C3	H5	55.745	C2	C3	H6	109.440
C2	C3	H8	111.491	C2	C3	H10	111.170
C2	C4	H7	109.440	C2	C4	H9	111.491
C2	C4	H11	111.170	C3	C2	C4	114.256
C3	C2	H5	110.633	C4	C2	H5	110.633
H6	C3	H8	108.091	H6	C3	H10	108.137
H7	C4	H9	108.091	H7	C4	H11	108.137
H8	C3	H10	108.403	H9	C4	H11	108.403

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

using model chemistry: BLYP/6-311G*

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	-0.122
2	C	-0.290
3	C	-0.555
4	C	-0.555
5	H	0.243
6	H	0.201
7	H	0.201
8	H	0.223
9	H	0.223
10	H	0.215
11	H	0.215

	x	y	z	Total
	1.916	-1.609	0.000	2.502
CHELPG
AIM
ESP

	x	y	z
x	7.255	-1.565	0.000
y	-1.565	7.269	0.000
z	0.000	0.000	6.768

<r²>	123.850
(<r²>)^1/2	11.129

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

using model chemistry: BLYP/6-311G*

States and conformations

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