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	hartrees
Energy at 0K	-578.764836
Energy at 298.15K	-578.772417
HF Energy	-578.764836
Nuclear repulsion energy	164.882941

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'	3079	3079	28.92	62.01	0.43	0.60
2	A'	3055	3055	38.69	94.80	0.74	0.85
3	A'	3028	3028	0.85	145.28	0.38	0.55
4	A'	2984	2984	29.00	369.82	0.02	0.04
5	A'	1479	1479	6.48	0.81	0.75	0.86
6	A'	1463	1463	8.60	7.04	0.74	0.85
7	A'	1391	1391	4.86	0.98	0.29	0.46
8	A'	1252	1252	29.05	5.79	0.47	0.64
9	A'	1160	1160	18.95	1.83	0.73	0.85
10	A'	1056	1056	13.74	4.70	0.20	0.33
11	A'	866	866	11.76	6.72	0.47	0.64
12	A'	577	577	33.50	17.79	0.18	0.30
13	A'	415	415	2.90	2.36	0.07	0.13
14	A'	331	331	3.04	2.18	0.38	0.55
15	A'	264	264	0.19	0.07	0.38	0.55
16	A"	3074	3074	15.28	39.51	0.75	0.86
17	A"	3047	3047	3.17	15.85	0.75	0.86
18	A"	2979	2979	14.09	9.11	0.75	0.86
19	A"	1458	1458	0.13	7.39	0.75	0.86
20	A"	1450	1450	2.05	2.64	0.75	0.86
21	A"	1374	1374	10.01	0.47	0.75	0.86
22	A"	1335	1335	2.48	1.68	0.75	0.86
23	A"	1122	1122	3.83	2.11	0.75	0.86
24	A"	932	932	0.95	0.48	0.75	0.86
25	A"	926	926	0.23	0.33	0.75	0.86
26	A"	316	316	1.59	1.17	0.75	0.86
27	A"	235	235	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.902	1.025	0.000
C2	0.578	-0.076	0.000
C3	0.578	-0.906	1.272
C4	0.578	-0.906	-1.272
H5	1.415	0.626	0.000
H6	1.484	-1.523	1.299
H7	1.484	-1.523	-1.299
H8	0.564	-0.271	2.161
H9	0.564	-0.271	-2.161
H10	-0.292	-1.569	1.301
H11	-0.292	-1.569	-1.301

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8449	2.7455	2.7455	2.3513	3.7253	3.7253	2.9154	2.9154	2.9653	2.9653
C2	1.8449		1.5189	1.5189	1.0924	2.1458	2.1458	2.1698	2.1698	2.1630	2.1630
C3	2.7455	1.5189		2.5439	2.1601	1.0968	2.7954	1.0923	3.4911	1.0940	2.7961
C4	2.7455	1.5189	2.5439		2.1601	2.7954	1.0968	3.4911	1.0923	2.7961	1.0940
H5	2.3513	1.0924	2.1601	2.1601		2.5128	2.5128	2.4899	2.4899	3.0699	3.0699
H6	3.7253	2.1458	1.0968	2.7954	2.5128		2.5989	1.7767	3.7932	1.7766	3.1496
H7	3.7253	2.1458	2.7954	1.0968	2.5128	2.5989		3.7932	1.7767	3.1496	1.7766
H8	2.9154	2.1698	1.0923	3.4911	2.4899	1.7767	3.7932		4.3219	1.7760	3.7951
H9	2.9154	2.1698	3.4911	1.0923	2.4899	3.7932	1.7767	4.3219		3.7951	1.7760
H10	2.9653	2.1630	1.0940	2.7961	3.0699	1.7766	3.1496	1.7760	3.7951		2.6027
H11	2.9653	2.1630	2.7961	1.0940	3.0699	3.1496	1.7766	3.7951	1.7760	2.6027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.030	Cl1	C2	C4	109.030
Cl1	C3	H5	55.752	C2	C3	H6	109.184
C2	C3	H8	111.347	C2	C3	H10	110.707
C2	C4	H7	109.184	C2	C4	H9	111.347
C2	C4	H11	110.707	C3	C2	C4	113.742
C3	C2	H5	110.569	C4	C2	H5	110.569
H6	C3	H8	108.508	H6	C3	H10	108.377
H7	C4	H9	108.508	H7	C4	H11	108.377
H8	C3	H10	108.643	H9	C4	H11	108.643

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

using model chemistry: B97D3/daug-cc-pVTZ

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	-1.320
2	C	1.360
3	C	-0.809
4	C	-0.809
5	H	0.392
6	H	0.173
7	H	0.173
8	H	0.173
9	H	0.173
10	H	0.248
11	H	0.248

	x	y	z	Total
	1.790	-1.493	0.000	2.331
CHELPG
AIM
ESP

	x	y	z
x	8.330	-1.171	0.000
y	-1.171	8.603	0.000
z	0.000	0.000	8.391

<r²>	121.257
(<r²>)^1/2	11.012

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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