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	hartrees
Energy at 0K	-578.680013
Energy at 298.15K	-578.687632
HF Energy	-578.680013
Nuclear repulsion energy	164.338450

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'	3100	3040	35.16	62.74	0.56	0.72
2	A'	3076	3016	44.51	102.02	0.75	0.86
3	A'	3045	2985	4.63	136.96	0.42	0.59
4	A'	2999	2940	28.16	244.07	0.03	0.06
5	A'	1510	1481	6.52	2.76	0.69	0.82
6	A'	1495	1465	6.08	26.17	0.74	0.85
7	A'	1418	1390	4.07	4.24	0.49	0.66
8	A'	1278	1253	38.74	8.40	0.74	0.85
9	A'	1175	1152	17.90	1.33	0.74	0.85
10	A'	1072	1051	15.64	5.96	0.54	0.70
11	A'	876	859	11.39	7.36	0.66	0.80
12	A'	583	571	36.08	16.72	0.28	0.44
13	A'	418	410	3.28	1.70	0.18	0.30
14	A'	335	329	3.07	1.64	0.53	0.69
15	A'	274	269	0.25	0.06	0.60	0.75
16	A"	3096	3036	16.37	43.38	0.75	0.86
17	A"	3069	3009	4.91	15.83	0.75	0.86
18	A"	2994	2935	15.16	4.41	0.75	0.86
19	A"	1489	1459	0.53	23.96	0.75	0.86
20	A"	1482	1453	1.46	9.49	0.75	0.86
21	A"	1402	1375	8.29	6.87	0.75	0.86
22	A"	1350	1324	3.38	3.29	0.75	0.86
23	A"	1135	1113	3.96	4.24	0.75	0.86
24	A"	942	924	0.89	1.40	0.75	0.86
25	A"	936	917	0.67	0.96	0.75	0.86
26	A"	319	312	2.03	1.55	0.75	0.86
27	A"	245	240	0.08	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.905	1.028	0.000
C2	0.580	-0.074	0.000
C3	0.580	-0.909	1.276
C4	0.580	-0.909	-1.276
H5	1.425	0.626	0.000
H6	1.489	-1.529	1.301
H7	1.489	-1.529	-1.301
H8	0.567	-0.273	2.170
H9	0.567	-0.273	-2.170
H10	-0.294	-1.574	1.304
H11	-0.294	-1.574	-1.304

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8487	2.7537	2.7537	2.3647	3.7372	3.7372	2.9268	2.9268	2.9737	2.9737
C2	1.8487		1.5248	1.5248	1.0977	2.1541	2.1541	2.1789	2.1789	2.1717	2.1717
C3	2.7537	1.5248		2.5512	2.1678	1.1015	2.8022	1.0973	3.5035	1.0986	2.8041
C4	2.7537	1.5248	2.5512		2.1678	2.8022	1.1015	3.5035	1.0973	2.8041	1.0986
H5	2.3647	1.0977	2.1678	2.1678		2.5188	2.5188	2.5008	2.5008	3.0822	3.0822
H6	3.7372	2.1541	1.1015	2.8022	2.5188		2.6022	1.7845	3.8049	1.7845	3.1581
H7	3.7372	2.1541	2.8022	1.1015	2.5188	2.6022		3.8049	1.7845	3.1581	1.7845
H8	2.9268	2.1789	1.0973	3.5035	2.5008	1.7845	3.8049		4.3395	1.7838	3.8083
H9	2.9268	2.1789	3.5035	1.0973	2.5008	3.8049	1.7845	4.3395		3.8083	1.7838
H10	2.9737	2.1717	1.0986	2.8041	3.0822	1.7845	3.1581	1.7838	3.8083		2.6089
H11	2.9737	2.1717	2.8041	1.0986	3.0822	3.1581	1.7845	3.8083	1.7838	2.6089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.053	Cl1	C2	C4	109.053
Cl1	C3	H5	55.916	C2	C3	H6	109.148
C2	C3	H8	111.359	C2	C3	H10	110.702
C2	C4	H7	109.148	C2	C4	H9	111.359
C2	C4	H11	110.702	C3	C2	C4	113.557
C3	C2	H5	110.446	C4	C2	H5	110.446
H6	C3	H8	108.506	H6	C3	H10	108.406
H7	C4	H9	108.506	H7	C4	H11	108.406
H8	C3	H10	108.647	H9	C4	H11	108.647

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

using model chemistry: B97D3/6-31G*

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	-0.111
2	C	-0.199
3	C	-0.441
4	C	-0.441
5	H	0.190
6	H	0.157
7	H	0.157
8	H	0.174
9	H	0.174
10	H	0.170
11	H	0.170

	x	y	z	Total
	1.817	-1.526	0.000	2.373
CHELPG
AIM
ESP

	x	y	z
x	6.595	-1.283	0.000
y	-1.283	6.588	0.000
z	0.000	0.000	6.100

<r²>	121.474
(<r²>)^1/2	11.022

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

using model chemistry: B97D3/6-31G*

States and conformations

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