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	hartrees
Energy at 0K	-572.328270
Energy at 298.15K	-572.335690
HF Energy	-572.328270
Nuclear repulsion energy	163.641703

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'	3540	3126	0.02	31.61	0.73	0.84
2	A'	3524	3112	0.30	54.72	0.75	0.86
3	A'	3419	3019	0.84	39.46	0.39	0.56
4	A'	3355	2962	0.09	87.37	0.01	0.02
5	A'	1680	1483	4.85	7.90	0.75	0.86
6	A'	1670	1475	5.95	20.15	0.75	0.86
7	A'	1574	1390	2.06	4.45	0.44	0.61
8	A'	1391	1229	41.81	6.65	0.58	0.74
9	A'	1290	1139	17.51	2.70	0.73	0.85
10	A'	1168	1032	17.69	5.61	0.63	0.77
11	A'	986	871	4.70	8.69	0.71	0.83
12	A'	728	643	12.60	13.22	0.22	0.36
13	A'	427	377	1.08	1.14	0.28	0.44
14	A'	330	292	1.52	0.79	0.59	0.74
15	A'	241	212	0.09	0.03	0.65	0.79
16	A"	3539	3125	0.04	15.20	0.75	0.86
17	A"	3523	3111	0.03	8.47	0.75	0.86
18	A"	3354	2962	0.00	0.92	0.75	0.86
19	A"	1670	1474	0.87	17.04	0.75	0.86
20	A"	1664	1470	0.75	12.39	0.75	0.86
21	A"	1562	1379	4.19	7.15	0.75	0.86
22	A"	1471	1299	5.42	4.68	0.75	0.86
23	A"	1242	1097	5.74	7.04	0.75	0.86
24	A"	1044	921	0.40	2.89	0.75	0.86
25	A"	1021	902	2.18	0.03	0.75	0.86
26	A"	312	276	2.68	1.89	0.75	0.86
27	A"	222	196	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.904	1.033	0.000
C2	0.579	-0.067	0.000
C3	0.579	-0.918	1.287
C4	0.579	-0.918	-1.287
H5	1.443	0.621	0.000
H6	1.486	-1.537	1.309
H7	1.486	-1.537	-1.309
H8	0.568	-0.275	2.175
H9	0.568	-0.275	-2.175
H10	-0.298	-1.575	1.313
H11	-0.298	-1.575	-1.313

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8469	2.7683	2.7683	2.3830	3.7464	3.7464	2.9341	2.9341	2.9824	2.9824
C2	1.8469		1.5425	1.5425	1.1045	2.1676	2.1676	2.1845	2.1845	2.1834	2.1834
C3	2.7683	1.5425		2.5732	2.1842	1.0984	2.8185	1.0965	3.5204	1.0965	2.8210
C4	2.7683	1.5425	2.5732		2.1842	2.8185	1.0984	3.5204	1.0965	2.8210	1.0965
H5	2.3830	1.1045	2.1842	2.1842		2.5252	2.5252	2.5093	2.5093	3.0950	3.0950
H6	3.7464	2.1676	1.0984	2.8185	2.5252		2.6183	1.7846	3.8174	1.7844	3.1714
H7	3.7464	2.1676	2.8185	1.0984	2.5252	2.6183		3.8174	1.7846	3.1714	1.7844
H8	2.9341	2.1845	1.0965	3.5204	2.5093	1.7846	3.8174		4.3491	1.7846	3.8214
H9	2.9341	2.1845	3.5204	1.0965	2.5093	3.8174	1.7846	4.3491		3.8214	1.7846
H10	2.9824	2.1834	1.0965	2.8210	3.0950	1.7844	3.1714	1.7846	3.8214		2.6254
H11	2.9824	2.1834	2.8210	1.0965	3.0950	3.1714	1.7844	3.8214	1.7846	2.6254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.188	Cl1	C2	C4	109.188
Cl1	C3	H5	56.038	C2	C3	H6	109.167
C2	C3	H8	110.605	C2	C3	H10	110.517
C2	C4	H7	109.167	C2	C4	H9	110.605
C2	C4	H11	110.517	C3	C2	C4	113.041
C3	C2	H5	110.109	C4	C2	H5	110.109
H6	C3	H8	108.800	H6	C3	H10	108.776
H7	C4	H9	108.800	H7	C4	H11	108.776
H8	C3	H10	108.935	H9	C4	H11	108.935

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

using model chemistry: B1B95/STO-3G

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	-0.190
2	C	-0.009
3	C	-0.226
4	C	-0.226
5	H	0.105
6	H	0.087
7	H	0.087
8	H	0.094
9	H	0.094
10	H	0.092
11	H	0.092

	x	y	z	Total
	1.951	-1.658	0.000	2.561
CHELPG
AIM
ESP

	x	y	z
x	3.365	-0.877	0.000
y	-0.877	3.156	0.000
z	0.000	0.000	2.650

<r²>	121.234
(<r²>)^1/2	11.011

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

using model chemistry: B1B95/STO-3G

States and conformations

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