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	hartrees
Energy at 0K	-36.119276
Energy at 298.15K	-36.126943
HF Energy	-36.119276
Nuclear repulsion energy	71.592202

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'	3174	3174	78.81	45.44	0.23	0.37
2	A'	3155	3155	61.63	85.37	0.64	0.78
3	A'	3139	3139	5.51	157.43	0.51	0.67
4	A'	3077	3077	38.14	280.02	0.02	0.03
5	A'	1519	1519	9.98	1.05	0.60	0.75
6	A'	1503	1503	7.55	18.90	0.75	0.86
7	A'	1434	1434	7.96	2.65	0.26	0.41
8	A'	1298	1298	47.31	8.65	0.72	0.83
9	A'	1188	1188	18.45	2.40	0.57	0.73
10	A'	1086	1086	22.76	6.57	0.49	0.66
11	A'	909	909	12.45	9.40	0.56	0.72
12	A'	643	643	35.06	16.04	0.24	0.39
13	A'	417	417	2.19	3.16	0.35	0.52
14	A'	337	337	1.69	1.63	0.61	0.76
15	A'	270	270	0.19	0.23	0.63	0.77
16	A"	3165	3165	20.82	36.29	0.75	0.86
17	A"	3146	3146	7.01	17.79	0.75	0.86
18	A"	3074	3074	22.96	2.56	0.75	0.86
19	A"	1497	1497	0.53	20.80	0.75	0.86
20	A"	1491	1491	1.75	5.76	0.75	0.86
21	A"	1430	1430	11.35	0.84	0.75	0.86
22	A"	1357	1357	1.00	4.91	0.75	0.86
23	A"	1161	1161	2.24	7.57	0.75	0.86
24	A"	955	955	0.02	3.23	0.75	0.86
25	A"	940	940	2.64	0.40	0.75	0.86
26	A"	322	322	1.60	2.01	0.75	0.86
27	A"	240	240	0.04	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.903	1.023	0.000
C2	0.579	-0.060	0.000
C3	0.579	-0.909	1.279
C4	0.579	-0.909	-1.279
H5	1.426	0.636	0.000
H6	1.490	-1.531	1.301
H7	1.490	-1.531	-1.301
H8	0.565	-0.275	2.178
H9	0.565	-0.275	-2.178
H10	-0.299	-1.574	1.302
H11	-0.299	-1.574	-1.302

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8357	2.7507	2.7507	2.3614	3.7343	3.7343	2.9297	2.9297	2.9674	2.9674
C2	1.8357		1.5353	1.5353	1.0968	2.1648	2.1648	2.1883	2.1883	2.1809	2.1809
C3	2.7507	1.5353		2.5586	2.1775	1.1037	2.8060	1.0998	3.5147	1.1013	2.8062
C4	2.7507	1.5353	2.5586		2.1775	2.8060	1.1037	3.5147	1.0998	2.8062	1.1013
H5	2.3614	1.0968	2.1775	2.1775		2.5282	2.5282	2.5126	2.5126	3.0910	3.0910
H6	3.7343	2.1648	1.1037	2.8060	2.5282		2.6013	1.7898	3.8122	1.7895	3.1584
H7	3.7343	2.1648	2.8060	1.1037	2.5282	2.6013		3.8122	1.7898	3.1584	1.7895
H8	2.9297	2.1883	1.0998	3.5147	2.5126	1.7898	3.8122		4.3554	1.7892	3.8133
H9	2.9297	2.1883	3.5147	1.0998	2.5126	3.8122	1.7898	4.3554		3.8133	1.7892
H10	2.9674	2.1809	1.1013	2.8062	3.0910	1.7895	3.1584	1.7892	3.8133		2.6037
H11	2.9674	2.1809	2.8062	1.1013	3.0910	3.1584	1.7895	3.8133	1.7892	2.6037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.049	Cl1	C2	C4	109.049
Cl1	C3	H5	55.810	C2	C3	H6	109.135
C2	C3	H8	111.212	C2	C3	H10	110.536
C2	C4	H7	109.135	C2	C4	H9	111.212
C2	C4	H11	110.536	C3	C2	C4	112.869
C3	C2	H5	110.538	C4	C2	H5	110.538
H6	C3	H8	108.633	H6	C3	H10	108.503
H7	C4	H9	108.633	H7	C4	H11	108.503
H8	C3	H10	108.760	H9	C4	H11	108.760

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

using model chemistry: wB97X-D/CEP-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	-0.194
2	C	-0.122
3	C	-0.407
4	C	-0.407
5	H	0.183
6	H	0.135
7	H	0.135
8	H	0.185
9	H	0.185
10	H	0.154
11	H	0.154

	x	y	z	Total
	1.918	-1.638	0.000	2.522
CHELPG
AIM
ESP

	x	y	z
x	6.497	-1.351	0.000
y	-1.351	6.331	0.000
z	0.000	0.000	5.958

<r²>	90.477
(<r²>)^1/2	9.512

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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