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	hartrees
Energy at 0K	-578.646026
Energy at 298.15K	-578.653755
HF Energy	-578.646026
Nuclear repulsion energy	163.372288

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'	3184	3184	29.70	46.32	0.34	0.51
2	A'	3162	3162	24.70	82.49	0.64	0.78
3	A'	3145	3145	4.32	163.77	0.59	0.74
4	A'	3068	3068	20.60	235.20	0.02	0.04
5	A'	1557	1557	15.04	3.67	0.68	0.81
6	A'	1543	1543	10.76	30.28	0.75	0.86
7	A'	1481	1481	11.50	3.43	0.58	0.73
8	A'	1319	1319	42.61	9.80	0.68	0.81
9	A'	1231	1231	24.17	1.99	0.74	0.85
10	A'	1118	1118	18.86	8.19	0.58	0.73
11	A'	920	920	10.95	9.48	0.67	0.80
12	A'	604	604	37.99	22.00	0.31	0.47
13	A'	434	434	2.91	2.21	0.22	0.36
14	A'	346	346	3.26	2.25	0.53	0.69
15	A'	268	268	0.19	0.03	0.61	0.76
16	A"	3177	3177	12.59	41.32	0.75	0.86
17	A"	3150	3150	3.00	13.43	0.75	0.86
18	A"	3065	3065	11.61	2.63	0.75	0.86
19	A"	1538	1538	1.56	30.29	0.75	0.86
20	A"	1529	1529	4.73	7.89	0.75	0.86
21	A"	1466	1466	20.70	6.53	0.75	0.86
22	A"	1405	1405	2.32	3.38	0.75	0.86
23	A"	1189	1189	5.29	6.11	0.75	0.86
24	A"	995	995	0.86	1.54	0.75	0.86
25	A"	987	987	2.18	1.01	0.75	0.86
26	A"	322	322	2.37	2.13	0.75	0.86
27	A"	237	237	0.08	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.940	1.023	0.000
C2	0.605	-0.077	0.000
C3	0.605	-0.905	1.273
C4	0.605	-0.905	-1.273
H5	1.419	0.649	0.000
H6	1.518	-1.511	1.308
H7	1.518	-1.511	-1.308
H8	0.577	-0.270	2.162
H9	0.577	-0.270	-2.162
H10	-0.257	-1.578	1.298
H11	-0.257	-1.578	-1.298

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8966	2.7794	2.7794	2.3889	3.7647	3.7647	2.9409	2.9409	2.9856	2.9856
C2	1.8966		1.5189	1.5189	1.0912	2.1448	2.1448	2.1711	2.1711	2.1633	2.1633
C3	2.7794	1.5189		2.5469	2.1680	1.0966	2.8043	1.0923	3.4939	1.0940	2.7940
C4	2.7794	1.5189	2.5469		2.1680	2.8043	1.0966	3.4939	1.0923	2.7940	1.0940
H5	2.3889	1.0912	2.1680	2.1680		2.5270	2.5270	2.4963	2.4963	3.0749	3.0749
H6	3.7647	2.1448	1.0966	2.8043	2.5270		2.6156	1.7763	3.8035	1.7769	3.1536
H7	3.7647	2.1448	2.8043	1.0966	2.5270	2.6156		3.8035	1.7763	3.1536	1.7769
H8	2.9409	2.1711	1.0923	3.4939	2.4963	1.7763	3.8035		4.3246	1.7754	3.7915
H9	2.9409	2.1711	3.4939	1.0923	2.4963	3.8035	1.7763	4.3246		3.7915	1.7754
H10	2.9856	2.1633	1.0940	2.7940	3.0749	1.7769	3.1536	1.7754	3.7915		2.5952
H11	2.9856	2.1633	2.7940	1.0940	3.0749	3.1536	1.7769	3.7915	1.7754	2.5952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.425	Cl1	C2	C4	108.425
Cl1	C3	H5	56.117	C2	C3	H6	109.108
C2	C3	H8	111.449	C2	C3	H10	110.720
C2	C4	H7	109.108	C2	C4	H9	111.449
C2	C4	H11	110.720	C3	C2	C4	113.944
C3	C2	H5	111.272	C4	C2	H5	111.272
H6	C3	H8	108.479	H6	C3	H10	108.416
H7	C4	H9	108.479	H7	C4	H11	108.416
H8	C3	H10	108.593	H9	C4	H11	108.593

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

using model chemistry: wB97X-D/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	-0.079
2	C	-0.321
3	C	-0.444
4	C	-0.444
5	H	0.216
6	H	0.168
7	H	0.168
8	H	0.186
9	H	0.186
10	H	0.181
11	H	0.181

	x	y	z	Total
	2.260	-1.829	0.000	2.907
CHELPG
AIM
ESP

	x	y	z
x	6.517	-1.434	0.000
y	-1.434	6.221	0.000
z	0.000	0.000	5.513

<r²>	122.988
(<r²>)^1/2	11.090

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

using model chemistry: wB97X-D/6-31G

States and conformations

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