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	hartrees
Energy at 0K	-575.514550
Energy at 298.15K	-575.522267
HF Energy	-575.406513
Nuclear repulsion energy	162.582718

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'	3190	3190	21.28	29.03	0.03	0.07
2	A'	3166	3166	4.61	87.29	0.70	0.82
3	A'	3147	3147	10.29	136.11	0.63	0.78
4	A'	3080	3080	15.75	205.79	0.05	0.09
5	A'	1590	1590	11.54	3.14	0.65	0.78
6	A'	1577	1577	8.32	32.13	0.75	0.86
7	A'	1493	1493	7.58	3.93	0.45	0.62
8	A'	1307	1307	40.75	7.35	0.61	0.76
9	A'	1234	1234	31.45	2.85	0.72	0.83
10	A'	1109	1109	11.02	9.02	0.63	0.77
11	A'	888	888	11.62	9.12	0.68	0.81
12	A'	581	581	33.84	22.24	0.31	0.47
13	A'	420	420	2.65	2.25	0.21	0.35
14	A'	335	335	3.66	2.75	0.50	0.67
15	A'	275	275	0.19	0.05	0.52	0.69
16	A"	3173	3173	8.55	32.83	0.75	0.86
17	A"	3146	3146	3.47	15.38	0.75	0.86
18	A"	3076	3076	5.52	4.90	0.75	0.86
19	A"	1571	1571	1.25	29.95	0.75	0.86
20	A"	1565	1565	3.27	9.20	0.75	0.86
21	A"	1478	1478	14.22	7.25	0.75	0.86
22	A"	1411	1411	3.11	4.41	0.75	0.86
23	A"	1163	1163	5.65	5.51	0.75	0.86
24	A"	1006	1006	2.95	0.12	0.75	0.86
25	A"	984	984	0.04	1.80	0.75	0.86
26	A"	315	315	2.11	2.40	0.75	0.86
27	A"	253	253	0.09	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.978	0.999	0.000
C2	0.632	-0.061	0.000
C3	0.632	-0.891	1.278
C4	0.632	-0.891	-1.278
H5	1.418	0.691	0.000
H6	1.556	-1.478	1.323
H7	1.556	-1.478	-1.323
H8	0.578	-0.252	2.161
H9	0.578	-0.252	-2.161
H10	-0.221	-1.574	1.282
H11	-0.221	-1.574	-1.282

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9269	2.7924	2.7924	2.4152	3.7823	3.7823	2.9413	2.9413	2.9725	2.9725
C2	1.9269		1.5247	1.5247	1.0878	2.1483	2.1483	2.1698	2.1698	2.1590	2.1590
C3	2.7924	1.5247		2.5568	2.1812	1.0956	2.8226	1.0911	3.4985	1.0921	2.7839
C4	2.7924	1.5247	2.5568		2.1812	2.8226	1.0956	3.4985	1.0911	2.7839	1.0921
H5	2.4152	1.0878	2.1812	2.1812		2.5452	2.5452	2.5029	2.5029	3.0759	3.0759
H6	3.7823	2.1483	1.0956	2.8226	2.5452		2.6466	1.7785	3.8210	1.7797	3.1552
H7	3.7823	2.1483	2.8226	1.0956	2.5452	2.6466		3.8210	1.7785	3.1552	1.7797
H8	2.9413	2.1698	1.0911	3.4985	2.5029	1.7785	3.8210		4.3214	1.7767	3.7736
H9	2.9413	2.1698	3.4985	1.0911	2.5029	3.8210	1.7785	4.3214		3.7736	1.7767
H10	2.9725	2.1590	1.0921	2.7839	3.0759	1.7797	3.1552	1.7767	3.7736		2.5647
H11	2.9725	2.1590	2.7839	1.0921	3.0759	3.1552	1.7797	3.7736	1.7767	2.5647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	107.429	Cl1	C2	C4	107.429
Cl1	C3	H5	56.509	C2	C3	H6	109.040
C2	C3	H8	111.011	C2	C3	H10	110.095
C2	C4	H7	109.040	C2	C4	H9	111.011
C2	C4	H11	110.095	C3	C2	C4	113.961
C3	C2	H5	112.132	C4	C2	H5	112.132
H6	C3	H8	108.840	H6	C3	H10	108.876
H7	C4	H9	108.840	H7	C4	H11	108.876
H8	C3	H10	108.940	H9	C4	H11	108.940

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

using model chemistry: B2PLYP/3-21G

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	-0.089
2	C	-0.367
3	C	-0.531
4	C	-0.531
5	H	0.253
6	H	0.201
7	H	0.201
8	H	0.218
9	H	0.218
10	H	0.214
11	H	0.214

	x	y	z	Total
	2.288	-1.765	0.000	2.890
CHELPG
AIM
ESP

	x	y	z
x	6.388	-1.521	0.000
y	-1.521	5.859	0.001
z	0.000	0.001	5.207

<r²>	124.180
(<r²>)^1/2	11.144

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

using model chemistry: B2PLYP/3-21G

States and conformations

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