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	hartrees
Energy at 0K	-578.824100
Energy at 298.15K	-578.831764
HF Energy	-578.824100
Nuclear repulsion energy	165.468531

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'	3123	3006	26.59	57.46	0.41	0.58
2	A'	3101	2985	34.35	84.10	0.74	0.85
3	A'	3078	2963	0.45	145.86	0.44	0.61
4	A'	3034	2920	24.30	313.38	0.02	0.04
5	A'	1508	1451	7.03	1.28	0.75	0.86
6	A'	1493	1437	9.06	9.96	0.74	0.85
7	A'	1424	1371	5.34	0.62	0.64	0.78
8	A'	1285	1237	29.36	5.51	0.70	0.82
9	A'	1186	1141	16.78	1.18	0.56	0.72
10	A'	1081	1041	13.41	3.73	0.39	0.56
11	A'	887	854	10.97	7.46	0.49	0.66
12	A'	607	584	30.63	15.15	0.26	0.42
13	A'	421	406	2.36	1.50	0.12	0.22
14	A'	336	323	2.21	1.60	0.57	0.72
15	A'	265	255	0.15	0.04	0.72	0.84
16	A"	3118	3001	13.76	41.47	0.75	0.86
17	A"	3092	2976	2.53	13.70	0.75	0.86
18	A"	3029	2915	11.53	5.21	0.75	0.86
19	A"	1488	1432	0.24	10.77	0.75	0.86
20	A"	1481	1426	2.58	3.28	0.75	0.86
21	A"	1409	1356	10.27	0.60	0.75	0.86
22	A"	1365	1314	1.73	2.43	0.75	0.86
23	A"	1145	1102	3.34	2.62	0.75	0.86
24	A"	953	918	0.55	1.04	0.75	0.86
25	A"	945	909	0.64	0.26	0.75	0.86
26	A"	321	309	1.67	1.37	0.75	0.86
27	A"	238	230	0.02	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.892	1.025	0.000
C2	0.571	-0.076	0.000
C3	0.571	-0.906	1.270
C4	0.571	-0.906	-1.270
H5	1.413	0.614	0.000
H6	1.470	-1.526	1.300
H7	1.470	-1.526	-1.300
H8	0.562	-0.273	2.156
H9	0.562	-0.273	-2.156
H10	-0.299	-1.561	1.305
H11	-0.299	-1.561	-1.305

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8311	2.7354	2.7354	2.3407	3.7118	3.7118	2.9065	2.9065	2.9572	2.9572
C2	1.8311		1.5173	1.5173	1.0881	2.1448	2.1448	2.1652	2.1652	2.1604	2.1604
C3	2.7354	1.5173		2.5407	2.1520	1.0927	2.7925	1.0886	3.4845	1.0903	2.7966
C4	2.7354	1.5173	2.5407		2.1520	2.7925	1.0927	3.4845	1.0886	2.7966	1.0903
H5	2.3407	1.0881	2.1520	2.1520		2.5046	2.5046	2.4819	2.4819	3.0604	3.0604
H6	3.7118	2.1448	1.0927	2.7925	2.5046		2.5994	1.7689	3.7866	1.7696	3.1491
H7	3.7118	2.1448	2.7925	1.0927	2.5046	2.5994		3.7866	1.7689	3.1491	1.7696
H8	2.9065	2.1652	1.0886	3.4845	2.4819	1.7689	3.7866		4.3125	1.7679	3.7925
H9	2.9065	2.1652	3.4845	1.0886	2.4819	3.7866	1.7689	4.3125		3.7925	1.7679
H10	2.9572	2.1604	1.0903	2.7966	3.0604	1.7696	3.1491	1.7679	3.7925		2.6104
H11	2.9572	2.1604	2.7966	1.0903	3.0604	3.1491	1.7696	3.7925	1.7679	2.6104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.199	Cl1	C2	C4	109.199
Cl1	C3	H5	55.699	C2	C3	H6	109.452
C2	C3	H8	111.318	C2	C3	H10	110.833
C2	C4	H7	109.452	C2	C4	H9	111.318
C2	C4	H11	110.833	C3	C2	C4	113.702
C3	C2	H5	110.290	C4	C2	H5	110.290
H6	C3	H8	108.371	H6	C3	H10	108.320
H7	C4	H9	108.371	H7	C4	H11	108.320
H8	C3	H10	108.464	H9	C4	H11	108.464

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.204
2	C	0.057
3	C	-0.234
4	C	-0.234
5	H	0.094
6	H	0.077
7	H	0.077
8	H	0.098
9	H	0.098
10	H	0.086
11	H	0.086

	x	y	z	Total
	1.702	-1.421	0.000	2.217
CHELPG
AIM
ESP

	x	y	z
x	7.522	-1.197	0.000
y	-1.197	7.681	0.000
z	0.000	0.000	7.395

<r²>	120.610
(<r²>)^1/2	10.982

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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