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	hartrees
Energy at 0K	-578.755646
Energy at 298.15K	-578.763352
HF Energy	-578.755646
Nuclear repulsion energy	166.398349

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'	3163	3032	32.86	58.07	0.49	0.65
2	A'	3143	3013	43.89	102.07	0.72	0.84
3	A'	3117	2988	1.30	148.39	0.48	0.65
4	A'	3066	2939	23.43	261.13	0.02	0.03
5	A'	1524	1461	10.17	1.50	0.75	0.86
6	A'	1510	1447	9.35	15.24	0.75	0.85
7	A'	1433	1373	8.43	1.49	0.64	0.78
8	A'	1309	1255	36.20	8.13	0.74	0.85
9	A'	1195	1145	17.21	1.05	0.72	0.84
10	A'	1091	1046	19.66	4.87	0.48	0.65
11	A'	913	875	10.64	6.88	0.65	0.79
12	A'	632	606	34.01	15.64	0.27	0.43
13	A'	418	401	2.17	1.05	0.25	0.40
14	A'	336	322	1.49	1.36	0.73	0.84
15	A'	275	264	0.14	0.04	0.64	0.78
16	A"	3159	3028	15.31	45.85	0.75	0.86
17	A"	3135	3005	2.26	16.28	0.75	0.86
18	A"	3061	2934	13.92	3.35	0.75	0.86
19	A"	1501	1439	0.52	18.01	0.75	0.86
20	A"	1496	1434	2.45	3.85	0.75	0.86
21	A"	1421	1362	15.75	1.74	0.75	0.86
22	A"	1366	1310	0.88	2.71	0.75	0.86
23	A"	1168	1120	2.45	3.49	0.75	0.86
24	A"	960	921	0.01	1.83	0.75	0.86
25	A"	945	906	1.91	0.10	0.75	0.86
26	A"	319	306	1.56	1.25	0.75	0.86
27	A"	246	236	0.09	0.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.889	1.012	0.000
C2	0.570	-0.068	0.000
C3	0.570	-0.896	1.263
C4	0.570	-0.896	-1.263
H5	1.411	0.624	0.000
H6	1.468	-1.516	1.296
H7	1.468	-1.516	-1.296
H8	0.557	-0.266	2.151
H9	0.557	-0.266	-2.151
H10	-0.300	-1.552	1.295
H11	-0.300	-1.552	-1.295

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8151	2.7135	2.7135	2.3328	3.6916	3.6916	2.8904	2.8904	2.9325	2.9325
C2	1.8151		1.5102	1.5102	1.0888	2.1412	2.1412	2.1604	2.1604	2.1537	2.1537
C3	2.7135	1.5102		2.5259	2.1475	1.0922	2.7820	1.0886	3.4716	1.0901	2.7807
C4	2.7135	1.5102	2.5259		2.1475	2.7820	1.0922	3.4716	1.0886	2.7807	1.0901
H5	2.3328	1.0888	2.1475	2.1475		2.5026	2.5026	2.4797	2.4797	3.0562	3.0562
H6	3.6916	2.1412	1.0922	2.7820	2.5026		2.5918	1.7671	3.7780	1.7683	3.1371
H7	3.6916	2.1412	2.7820	1.0922	2.5026	2.5918		3.7780	1.7671	3.1371	1.7683
H8	2.8904	2.1604	1.0886	3.4716	2.4797	1.7671	3.7780		4.3023	1.7664	3.7771
H9	2.8904	2.1604	3.4716	1.0886	2.4797	3.7780	1.7671	4.3023		3.7771	1.7664
H10	2.9325	2.1537	1.0901	2.7807	3.0562	1.7683	3.1371	1.7664	3.7771		2.5907
H11	2.9325	2.1537	2.7807	1.0901	3.0562	3.1371	1.7683	3.7771	1.7664	2.5907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.030	Cl1	C2	C4	109.030
Cl1	C3	H5	55.906	C2	C3	H6	109.680
C2	C3	H8	111.431	C2	C3	H10	110.800
C2	C4	H7	109.680	C2	C4	H9	111.431
C2	C4	H11	110.800	C3	C2	C4	113.492
C3	C2	H5	110.382	C4	C2	H5	110.382
H6	C3	H8	108.250	H6	C3	H10	108.242
H7	C4	H9	108.250	H7	C4	H11	108.242
H8	C3	H10	108.344	H9	C4	H11	108.344

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

using model chemistry: B1B95/6-311G*

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	-0.097
2	C	-0.355
3	C	-0.619
4	C	-0.619
5	H	0.269
6	H	0.225
7	H	0.225
8	H	0.247
9	H	0.247
10	H	0.238
11	H	0.238

	x	y	z	Total
	1.831	-1.530	0.000	2.386
CHELPG
AIM
ESP

	x	y	z
x	6.871	-1.367	0.000
y	-1.367	6.849	0.000
z	0.000	0.000	6.421

<r²>	119.343
(<r²>)^1/2	10.924

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

using model chemistry: B1B95/6-311G*

States and conformations

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