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	hartrees
Energy at 0K	-577.261770
Energy at 298.15K	-577.269709
HF Energy	-577.261770
Nuclear repulsion energy	166.411868

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'	3261	2962	47.56	44.30	0.08	0.15
2	A'	3239	2942	28.86	84.69	0.70	0.83
3	A'	3222	2927	16.71	147.87	0.55	0.71
4	A'	3167	2877	33.36	295.45	0.02	0.04
5	A'	1624	1475	5.91	0.65	0.74	0.85
6	A'	1610	1462	7.56	8.00	0.75	0.86
7	A'	1549	1407	4.22	0.46	0.71	0.83
8	A'	1403	1275	42.83	5.26	0.66	0.80
9	A'	1286	1168	16.63	1.70	0.38	0.55
10	A'	1174	1066	14.62	3.38	0.26	0.42
11	A'	947	861	14.26	9.63	0.44	0.61
12	A'	663	602	43.33	18.41	0.23	0.37
13	A'	451	409	2.71	1.92	0.10	0.18
14	A'	360	327	2.09	1.38	0.48	0.64
15	A'	288	262	0.12	0.06	0.66	0.79
16	A"	3247	2949	20.44	38.57	0.75	0.86
17	A"	3221	2926	3.97	11.22	0.75	0.86
18	A"	3160	2870	14.79	3.33	0.75	0.86
19	A"	1604	1457	0.34	7.38	0.75	0.86
20	A"	1599	1453	1.97	3.18	0.75	0.86
21	A"	1536	1395	6.89	0.03	0.75	0.86
22	A"	1479	1343	0.77	2.40	0.75	0.86
23	A"	1226	1114	1.89	3.19	0.75	0.86
24	A"	1026	932	0.03	1.96	0.75	0.86
25	A"	1017	924	0.77	0.11	0.75	0.86
26	A"	346	314	1.79	1.09	0.75	0.86
27	A"	256	233	0.02	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.882	1.021	0.000
C2	0.565	-0.071	0.000
C3	0.565	-0.903	1.268
C4	0.565	-0.903	-1.268
H5	1.404	0.605	0.000
H6	1.455	-1.522	1.291
H7	1.455	-1.522	-1.291
H8	0.562	-0.274	2.146
H9	0.562	-0.274	-2.146
H10	-0.303	-1.549	1.304
H11	-0.303	-1.549	-1.304

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8124	2.7204	2.7204	2.3239	3.6866	3.6866	2.8928	2.8928	2.9394	2.9394
C2	1.8124		1.5161	1.5161	1.0779	2.1359	2.1359	2.1560	2.1560	2.1533	2.1533
C3	2.7204	1.5161		2.5351	2.1412	1.0844	2.7783	1.0806	3.4713	1.0820	2.7897
C4	2.7204	1.5161	2.5351		2.1412	2.7783	1.0844	3.4713	1.0806	2.7897	1.0820
H5	2.3239	1.0779	2.1412	2.1412		2.4878	2.4878	2.4678	2.4678	3.0418	3.0418
H6	3.6866	2.1359	1.0844	2.7783	2.4878		2.5810	1.7568	3.7638	1.7579	3.1340
H7	3.6866	2.1359	2.7783	1.0844	2.4878	2.5810		3.7638	1.7568	3.1340	1.7579
H8	2.8928	2.1560	1.0806	3.4713	2.4678	1.7568	3.7638		4.2928	1.7553	3.7786
H9	2.8928	2.1560	3.4713	1.0806	2.4678	3.7638	1.7568	4.2928		3.7786	1.7553
H10	2.9394	2.1533	1.0820	2.7897	3.0418	1.7579	3.1340	1.7553	3.7786		2.6082
H11	2.9394	2.1533	2.7897	1.0820	3.0418	3.1340	1.7579	3.7786	1.7553	2.6082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.304	Cl1	C2	C4	109.304
Cl1	C3	H5	55.583	C2	C3	H6	109.314
C2	C3	H8	111.146	C2	C3	H10	110.842
C2	C4	H7	109.314	C2	C4	H9	111.146
C2	C4	H11	110.842	C3	C2	C4	113.448
C3	C2	H5	110.120	C4	C2	H5	110.120
H6	C3	H8	108.477	H6	C3	H10	108.469
H7	C4	H9	108.477	H7	C4	H11	108.469
H8	C3	H10	108.522	H9	C4	H11	108.522

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

using model chemistry: HF/cc-pVQZ

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	-0.215
2	C	-0.034
3	C	-0.189
4	C	-0.189
5	H	0.132
6	H	0.070
7	H	0.070
8	H	0.099
9	H	0.099
10	H	0.080
11	H	0.080

	x	y	z	Total
	1.879	-1.563	0.000	2.444
CHELPG
AIM
ESP

	x	y	z
x	7.304	-1.132	0.000
y	-1.132	7.417	0.000
z	0.000	0.000	7.117

<r²>	119.546
(<r²>)^1/2	10.934

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

using model chemistry: HF/cc-pVQZ

States and conformations

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