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	hartrees
Energy at 0K	-578.790351
Energy at 298.15K	-578.797974
HF Energy	-578.790351
Nuclear repulsion energy	164.787467

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'	3130	3130	32.99	59.39	0.39	0.56
2	A'	3105	3105	43.59	85.28	0.70	0.82
3	A'	3085	3085	1.42	151.31	0.43	0.60
4	A'	3026	3026	30.59	358.50	0.02	0.04
5	A'	1499	1499	5.56	0.84	0.75	0.86
6	A'	1482	1482	8.00	7.53	0.74	0.85
7	A'	1406	1406	4.37	0.89	0.38	0.55
8	A'	1260	1260	30.32	5.56	0.48	0.65
9	A'	1174	1174	19.21	1.78	0.68	0.81
10	A'	1061	1061	12.94	4.61	0.18	0.31
11	A'	890	890	11.34	7.49	0.47	0.64
12	A'	601	601	34.45	18.70	0.17	0.29
13	A'	409	409	2.37	1.91	0.07	0.13
14	A'	327	327	2.07	1.66	0.42	0.59
15	A'	262	262	0.18	0.06	0.41	0.59
16	A"	3125	3125	16.96	39.50	0.75	0.86
17	A"	3095	3095	3.05	15.39	0.75	0.86
18	A"	3021	3021	14.64	7.47	0.75	0.86
19	A"	1477	1477	0.17	7.52	0.75	0.86
20	A"	1470	1470	1.69	3.18	0.75	0.86
21	A"	1393	1393	9.49	0.19	0.75	0.86
22	A"	1345	1345	1.45	2.01	0.75	0.86
23	A"	1147	1147	2.68	2.68	0.75	0.86
24	A"	939	939	0.15	0.69	0.75	0.86
25	A"	924	924	0.75	0.19	0.75	0.86
26	A"	312	312	1.83	1.15	0.75	0.86
27	A"	232	232	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.906	1.018	0.000
C2	0.580	-0.072	0.000
C3	0.580	-0.901	1.276
C4	0.580	-0.901	-1.276
H5	1.416	0.637	0.000
H6	1.493	-1.516	1.304
H7	1.493	-1.516	-1.304
H8	0.565	-0.259	2.164
H9	0.565	-0.259	-2.164
H10	-0.291	-1.568	1.306
H11	-0.291	-1.568	-1.306

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8428	2.7419	2.7419	2.3528	3.7248	3.7248	2.9115	2.9115	2.9608	2.9608
C2	1.8428		1.5216	1.5216	1.0959	2.1492	2.1492	2.1724	2.1724	2.1683	2.1683
C3	2.7419	1.5216		2.5518	2.1660	1.1007	2.8051	1.0962	3.4997	1.0978	2.8051
C4	2.7419	1.5216	2.5518		2.1660	2.8051	1.1007	3.4997	1.0962	2.8051	1.0978
H5	2.3528	1.0959	2.1660	2.1660		2.5186	2.5186	2.4924	2.4924	3.0789	3.0789
H6	3.7248	2.1492	1.1007	2.8051	2.5186		2.6087	1.7835	3.8043	1.7847	3.1619
H7	3.7248	2.1492	2.8051	1.1007	2.5186	2.6087		3.8043	1.7835	3.1619	1.7847
H8	2.9115	2.1724	1.0962	3.4997	2.4924	1.7835	3.8043		4.3286	1.7839	3.8060
H9	2.9115	2.1724	3.4997	1.0962	2.4924	3.8043	1.7835	4.3286		3.8060	1.7839
H10	2.9608	2.1683	1.0978	2.8051	3.0789	1.7847	3.1619	1.7839	3.8060		2.6113
H11	2.9608	2.1683	2.8051	1.0978	3.0789	3.1619	1.7847	3.8060	1.7839	2.6113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.796	Cl1	C2	C4	108.796
Cl1	C3	H5	55.814	C2	C3	H6	109.037
C2	C3	H8	111.134	C2	C3	H10	110.702
C2	C4	H7	109.037	C2	C4	H9	111.134
C2	C4	H11	110.702	C3	C2	C4	113.975
C3	C2	H5	110.637	C4	C2	H5	110.637
H6	C3	H8	108.557	H6	C3	H10	108.546
H7	C4	H9	108.557	H7	C4	H11	108.546
H8	C3	H10	108.801	H9	C4	H11	108.801

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

using model chemistry: TPSSh/daug-cc-pVDZ

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	-0.041
2	C	-0.623
3	C	1.068
4	C	1.068
5	H	-0.702
6	H	-0.159
7	H	-0.159
8	H	-0.168
9	H	-0.168
10	H	-0.059
11	H	-0.059

	x	y	z	Total
	1.837	-1.509	0.000	2.377
CHELPG
AIM
ESP

	x	y	z
x	8.191	-1.149	0.000
y	-1.149	8.403	0.000
z	0.000	0.000	8.209

<r²>	121.240
(<r²>)^1/2	11.011

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

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

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