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	hartrees
Energy at 0K	-577.190112
Energy at 298.15K	-577.198040
HF Energy	-577.190112
Nuclear repulsion energy	166.149500

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'	3276	2966	44.45	36.80	0.20	0.33
2	A'	3255	2947	33.24	82.43	0.69	0.82
3	A'	3239	2932	9.82	150.81	0.59	0.74
4	A'	3176	2876	28.48	207.42	0.03	0.06
5	A'	1624	1470	4.98	1.53	0.70	0.83
6	A'	1610	1458	5.41	19.61	0.75	0.86
7	A'	1548	1402	3.40	1.39	0.71	0.83
8	A'	1402	1269	47.16	5.27	0.71	0.83
9	A'	1285	1163	16.81	1.26	0.44	0.61
10	A'	1171	1061	14.48	3.85	0.37	0.54
11	A'	948	859	14.75	10.27	0.52	0.68
12	A'	665	603	44.94	18.87	0.24	0.39
13	A'	449	407	2.65	1.69	0.11	0.20
14	A'	359	326	2.03	1.07	0.46	0.63
15	A'	289	262	0.13	0.05	0.67	0.80
16	A"	3265	2956	17.27	40.10	0.75	0.86
17	A"	3239	2933	3.73	11.29	0.75	0.86
18	A"	3170	2870	15.49	1.82	0.75	0.86
19	A"	1603	1452	0.55	15.06	0.75	0.86
20	A"	1599	1448	1.26	8.94	0.75	0.86
21	A"	1535	1390	5.50	1.10	0.75	0.86
22	A"	1476	1336	1.17	2.97	0.75	0.86
23	A"	1226	1110	1.88	4.02	0.75	0.86
24	A"	1024	927	0.00	3.42	0.75	0.86
25	A"	1013	917	0.89	0.11	0.75	0.86
26	A"	345	313	1.84	1.15	0.75	0.86
27	A"	257	233	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.883	1.021	0.000
C2	0.566	-0.070	0.000
C3	0.566	-0.904	1.270
C4	0.566	-0.904	-1.270
H5	1.407	0.607	0.000
H6	1.458	-1.523	1.293
H7	1.458	-1.523	-1.293
H8	0.562	-0.273	2.151
H9	0.562	-0.273	-2.151
H10	-0.304	-1.551	1.306
H11	-0.304	-1.551	-1.306

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8137	2.7235	2.7235	2.3279	3.6918	3.6918	2.8963	2.8963	2.9424	2.9424
C2	1.8137		1.5195	1.5195	1.0806	2.1405	2.1405	2.1604	2.1604	2.1576	2.1576
C3	2.7235	1.5195		2.5405	2.1462	1.0870	2.7842	1.0832	3.4787	1.0845	2.7947
C4	2.7235	1.5195	2.5405		2.1462	2.7842	1.0870	3.4787	1.0832	2.7947	1.0845
H5	2.3279	1.0806	2.1462	2.1462		2.4930	2.4930	2.4732	2.4732	3.0486	3.0486
H6	3.6918	2.1405	1.0870	2.7842	2.4930		2.5863	1.7615	3.7720	1.7623	3.1400
H7	3.6918	2.1405	2.7842	1.0870	2.4930	2.5863		3.7720	1.7615	3.1400	1.7623
H8	2.8963	2.1604	1.0832	3.4787	2.4732	1.7615	3.7720		4.3016	1.7599	3.7856
H9	2.8963	2.1604	3.4787	1.0832	2.4732	3.7720	1.7615	4.3016		3.7856	1.7599
H10	2.9424	2.1576	1.0845	2.7947	3.0486	1.7623	3.1400	1.7599	3.7856		2.6114
H11	2.9424	2.1576	2.7947	1.0845	3.0486	3.1400	1.7623	3.7856	1.7599	2.6114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.273	Cl1	C2	C4	109.273
Cl1	C3	H5	55.601	C2	C3	H6	109.292
C2	C3	H8	111.100	C2	C3	H10	110.798
C2	C4	H7	109.292	C2	C4	H9	111.100
C2	C4	H11	110.798	C3	C2	C4	113.432
C3	C2	H5	110.122	C4	C2	H5	110.122
H6	C3	H8	108.525	H6	C3	H10	108.499
H7	C4	H9	108.525	H7	C4	H11	108.499
H8	C3	H10	108.559	H9	C4	H11	108.559

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

using model chemistry: HF/6-31G(2df,p)

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	-0.213
2	C	-0.049
3	C	-0.405
4	C	-0.405
5	H	0.165
6	H	0.142
7	H	0.142
8	H	0.158
9	H	0.158
10	H	0.154
11	H	0.154

	x	y	z	Total
	1.874	-1.576	0.000	2.448
CHELPG
AIM
ESP

	x	y	z
x	6.594	-1.088	0.000
y	-1.088	6.608	0.000
z	0.000	0.000	6.181

<r²>	119.687
(<r²>)^1/2	10.940

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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