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	hartrees
Energy at 0K	-578.711540
Energy at 298.15K	-578.719089
HF Energy	-578.711540
Nuclear repulsion energy	163.263256

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'	3051	3043	31.68	58.67	0.37	0.54
2	A'	3027	3019	31.59	79.03	0.74	0.85
3	A'	3008	3001	1.85	181.55	0.44	0.61
4	A'	2961	2953	28.35	332.10	0.03	0.06
5	A'	1475	1471	7.24	1.98	0.74	0.85
6	A'	1459	1456	8.71	13.72	0.73	0.84
7	A'	1391	1388	5.21	1.42	0.47	0.64
8	A'	1245	1241	32.17	7.55	0.73	0.84
9	A'	1153	1150	21.22	1.28	0.74	0.85
10	A'	1049	1046	12.81	5.49	0.47	0.64
11	A'	850	848	12.15	7.57	0.62	0.77
12	A'	561	560	34.49	18.36	0.31	0.48
13	A'	410	409	3.37	1.94	0.16	0.27
14	A'	326	325	3.25	2.47	0.61	0.76
15	A'	260	259	0.22	0.06	0.74	0.85
16	A"	3045	3038	14.95	45.84	0.75	0.86
17	A"	3016	3009	4.55	15.58	0.75	0.86
18	A"	2955	2947	10.24	9.30	0.75	0.86
19	A"	1455	1451	0.23	15.71	0.75	0.86
20	A"	1447	1443	2.14	4.10	0.75	0.86
21	A"	1374	1370	9.72	1.98	0.75	0.86
22	A"	1330	1326	3.77	3.00	0.75	0.86
23	A"	1108	1105	4.65	3.33	0.75	0.86
24	A"	929	927	1.51	0.39	0.75	0.86
25	A"	920	918	0.07	1.13	0.75	0.86
26	A"	308	307	2.00	1.69	0.75	0.86
27	A"	234	233	0.04	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.919	1.036	0.000
C2	0.589	-0.085	0.000
C3	0.589	-0.914	1.282
C4	0.589	-0.914	-1.282
H5	1.422	0.626	0.000
H6	1.500	-1.531	1.316
H7	1.500	-1.531	-1.316
H8	0.575	-0.274	2.172
H9	0.575	-0.274	-2.172
H10	-0.281	-1.582	1.319
H11	-0.281	-1.582	-1.319

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8790	2.7786	2.7786	2.3765	3.7649	3.7649	2.9439	2.9439	3.0005	3.0005
C2	1.8790		1.5269	1.5269	1.0951	2.1573	2.1573	2.1804	2.1804	2.1769	2.1769
C3	2.7786	1.5269		2.5646	2.1700	1.1009	2.8219	1.0960	3.5132	1.0976	2.8235
C4	2.7786	1.5269	2.5646		2.1700	2.8219	1.1009	3.5132	1.0960	2.8235	1.0976
H5	2.3765	1.0951	2.1700	2.1700		2.5283	2.5283	2.4992	2.4992	3.0848	3.0848
H6	3.7649	2.1573	1.1009	2.8219	2.5283		2.6325	1.7800	3.8216	1.7814	3.1812
H7	3.7649	2.1573	2.8219	1.1009	2.5283	2.6325		3.8216	1.7800	3.1812	1.7814
H8	2.9439	2.1804	1.0960	3.5132	2.4992	1.7800	3.8216		4.3443	1.7805	3.8254
H9	2.9439	2.1804	3.5132	1.0960	2.4992	3.8216	1.7800	4.3443		3.8254	1.7805
H10	3.0005	2.1769	1.0976	2.8235	3.0848	1.7814	3.1812	1.7805	3.8254		2.6388
H11	3.0005	2.1769	2.8235	1.0976	3.0848	3.1812	1.7814	3.8254	1.7805	2.6388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.902	Cl1	C2	C4	108.902
Cl1	C3	H5	55.781	C2	C3	H6	109.296
C2	C3	H8	111.408	C2	C3	H10	111.032
C2	C4	H7	109.296	C2	C4	H9	111.408
C2	C4	H11	111.032	C3	C2	C4	114.240
C3	C2	H5	110.631	C4	C2	H5	110.631
H6	C3	H8	108.237	H6	C3	H10	108.251
H7	C4	H9	108.237	H7	C4	H11	108.251
H8	C3	H10	108.522	H9	C4	H11	108.522

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

using model chemistry: BLYP/TZVP

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	-0.162
2	C	-0.094
3	C	-0.327
4	C	-0.327
5	H	0.161
6	H	0.111
7	H	0.111
8	H	0.138
9	H	0.138
10	H	0.125
11	H	0.125

	x	y	z	Total
	1.818	-1.510	0.000	2.363
CHELPG
AIM
ESP

	x	y	z
x	7.587	-1.364	0.000
y	-1.364	7.656	0.000
z	0.000	0.000	7.262

<r²>	123.652
(<r²>)^1/2	11.120

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

using model chemistry: BLYP/TZVP

States and conformations

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