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	hartrees
Energy at 0K	-578.758148
Energy at 298.15K	-578.765815
HF Energy	-578.758148
Nuclear repulsion energy	164.666740

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'	3139	3022	28.12	59.11	0.47	0.64
2	A'	3116	3000	36.62	99.82	0.73	0.84
3	A'	3095	2979	0.65	150.63	0.43	0.60
4	A'	3043	2930	25.25	298.23	0.02	0.04
5	A'	1512	1456	9.45	1.29	0.75	0.85
6	A'	1498	1442	9.13	13.14	0.75	0.86
7	A'	1428	1374	6.68	1.19	0.72	0.83
8	A'	1290	1242	40.07	6.85	0.67	0.80
9	A'	1186	1142	18.31	0.90	0.75	0.86
10	A'	1083	1042	15.87	5.13	0.26	0.42
11	A'	888	855	12.41	8.63	0.63	0.77
12	A'	604	582	37.56	17.75	0.27	0.42
13	A'	423	407	2.94	2.38	0.10	0.18
14	A'	337	325	2.22	1.96	0.50	0.67
15	A'	269	259	0.15	0.08	0.62	0.76
16	A"	3134	3018	13.18	44.37	0.75	0.86
17	A"	3108	2992	3.32	16.20	0.75	0.86
18	A"	3038	2924	14.35	4.99	0.75	0.86
19	A"	1492	1436	0.34	14.08	0.75	0.86
20	A"	1485	1430	2.80	3.47	0.75	0.86
21	A"	1413	1360	12.19	1.66	0.75	0.86
22	A"	1361	1310	1.90	2.55	0.75	0.86
23	A"	1146	1104	3.38	3.33	0.75	0.86
24	A"	952	916	0.45	1.32	0.75	0.86
25	A"	945	909	1.00	0.39	0.75	0.86
26	A"	321	309	1.85	1.51	0.75	0.86
27	A"	241	232	0.06	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.899	1.030	0.000
C2	0.575	-0.077	0.000
C3	0.575	-0.910	1.275
C4	0.575	-0.910	-1.275
H5	1.419	0.617	0.000
H6	1.480	-1.530	1.302
H7	1.480	-1.530	-1.302
H8	0.566	-0.276	2.165
H9	0.566	-0.276	-2.165
H10	-0.296	-1.570	1.310
H11	-0.296	-1.570	-1.310

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8436	2.7499	2.7499	2.3545	3.7291	3.7291	2.9223	2.9223	2.9736	2.9736
C2	1.8436		1.5228	1.5228	1.0927	2.1503	2.1503	2.1744	2.1744	2.1695	2.1695
C3	2.7499	1.5228		2.5500	2.1608	1.0968	2.8007	1.0929	3.4982	1.0945	2.8071
C4	2.7499	1.5228	2.5500		2.1608	2.8007	1.0968	3.4982	1.0929	2.8071	1.0945
H5	2.3545	1.0927	2.1608	2.1608		2.5116	2.5116	2.4927	2.4927	3.0733	3.0733
H6	3.7291	2.1503	1.0968	2.8007	2.5116		2.6042	1.7754	3.7987	1.7766	3.1592
H7	3.7291	2.1503	2.8007	1.0968	2.5116	2.6042		3.7987	1.7754	3.1592	1.7766
H8	2.9223	2.1744	1.0929	3.4982	2.4927	1.7754	3.7987		4.3305	1.7752	3.8077
H9	2.9223	2.1744	3.4982	1.0929	2.4927	3.7987	1.7754	4.3305		3.8077	1.7752
H10	2.9736	2.1695	1.0945	2.8071	3.0733	1.7766	3.1592	1.7752	3.8077		2.6203
H11	2.9736	2.1695	2.8071	1.0945	3.0733	3.1592	1.7766	3.8077	1.7752	2.6203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.172	Cl1	C2	C4	109.172
Cl1	C3	H5	55.757	C2	C3	H6	109.259
C2	C3	H8	111.396	C2	C3	H10	110.912
C2	C4	H7	109.259	C2	C4	H9	111.396
C2	C4	H11	110.912	C3	C2	C4	113.704
C3	C2	H5	110.324	C4	C2	H5	110.324
H6	C3	H8	108.347	H6	C3	H10	108.344
H7	C4	H9	108.347	H7	C4	H11	108.344
H8	C3	H10	108.498	H9	C4	H11	108.498

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

using model chemistry: B3LYPultrafine/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	-0.133
2	C	0.031
3	C	-0.520
4	C	-0.520
5	H	0.183
6	H	0.150
7	H	0.150
8	H	0.166
9	H	0.166
10	H	0.164
11	H	0.164

	x	y	z	Total
	1.885	-1.578	0.000	2.458
CHELPG
AIM
ESP

	x	y	z
x	7.404	-1.211	0.000
y	-1.211	7.516	0.000
z	0.000	0.000	7.117

<r²>	121.777
(<r²>)^1/2	11.035

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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