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	hartrees
Energy at 0K	-578.498178
Energy at 298.15K	-578.505930
HF Energy	-578.300293
Nuclear repulsion energy	165.571614

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'	3154	3154	29.82	54.67	0.46	0.63
2	A'	3134	3134	38.55	96.75	0.72	0.84
3	A'	3111	3111	0.93	147.47	0.48	0.65
4	A'	3057	3057	21.11	265.41	0.02	0.03
5	A'	1521	1521	7.57	1.76	0.75	0.86
6	A'	1508	1508	8.08	13.83	0.74	0.85
7	A'	1437	1437	5.93	1.08	0.66	0.80
8	A'	1315	1315	37.27	7.68	0.73	0.85
9	A'	1200	1200	16.10	1.11	0.68	0.81
10	A'	1097	1097	16.05	4.95	0.46	0.63
11	A'	905	905	10.97	7.63	0.61	0.76
12	A'	629	629	31.99	16.35	0.28	0.43
13	A'	426	426	2.14	1.28	0.22	0.37
14	A'	342	342	1.61	1.49	0.71	0.83
15	A'	280	280	0.12	0.05	0.70	0.82
16	A"	3148	3148	13.47	44.13	0.75	0.86
17	A"	3125	3125	2.20	15.41	0.75	0.86
18	A"	3053	3053	11.73	2.84	0.75	0.86
19	A"	1501	1501	0.49	15.16	0.75	0.86
20	A"	1495	1495	1.89	4.83	0.75	0.86
21	A"	1423	1423	11.36	1.20	0.75	0.86
22	A"	1371	1371	1.60	2.73	0.75	0.86
23	A"	1162	1162	2.43	3.39	0.75	0.86
24	A"	963	963	0.08	1.80	0.75	0.86
25	A"	952	952	1.31	0.14	0.75	0.86
26	A"	327	327	1.44	1.31	0.75	0.86
27	A"	247	247	0.07	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.893	1.020	0.000
C2	0.572	-0.070	0.000
C3	0.572	-0.903	1.270
C4	0.572	-0.903	-1.270
H5	1.416	0.620	0.000
H6	1.472	-1.524	1.296
H7	1.472	-1.524	-1.296
H8	0.563	-0.270	2.158
H9	0.563	-0.270	-2.158
H10	-0.302	-1.556	1.301
H11	-0.302	-1.556	-1.301

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8262	2.7310	2.7310	2.3438	3.7078	3.7078	2.9052	2.9052	2.9458	2.9458
C2	1.8262		1.5192	1.5192	1.0896	2.1461	2.1461	2.1672	2.1672	2.1600	2.1600
C3	2.7310	1.5192		2.5407	2.1551	1.0939	2.7900	1.0901	3.4862	1.0916	2.7932
C4	2.7310	1.5192	2.5407		2.1551	2.7900	1.0939	3.4862	1.0901	2.7932	1.0916
H5	2.3438	1.0896	2.1551	2.1551		2.5061	2.5061	2.4851	2.4851	3.0623	3.0623
H6	3.7078	2.1461	1.0939	2.7900	2.5061		2.5928	1.7726	3.7857	1.7741	3.1454
H7	3.7078	2.1461	2.7900	1.0939	2.5061	2.5928		3.7857	1.7726	3.1454	1.7741
H8	2.9052	2.1672	1.0901	3.4862	2.4851	1.7726	3.7857		4.3157	1.7711	3.7901
H9	2.9052	2.1672	3.4862	1.0901	2.4851	3.7857	1.7726	4.3157		3.7901	1.7711
H10	2.9458	2.1600	1.0916	2.7932	3.0623	1.7741	3.1454	1.7711	3.7901		2.6017
H11	2.9458	2.1600	2.7932	1.0916	3.0623	3.1454	1.7741	3.7901	1.7711	2.6017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.095	Cl1	C2	C4	109.095
Cl1	C3	H5	55.841	C2	C3	H6	109.353
C2	C3	H8	111.244	C2	C3	H10	110.587
C2	C4	H7	109.353	C2	C4	H9	111.244
C2	C4	H11	110.587	C3	C2	C4	113.483
C3	C2	H5	110.308	C4	C2	H5	110.308
H6	C3	H8	108.511	H6	C3	H10	108.543
H7	C4	H9	108.511	H7	C4	H11	108.543
H8	C3	H10	108.538	H9	C4	H11	108.538

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

using model chemistry: B2PLYP/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	-0.118
2	C	-0.278
3	C	-0.250
4	C	-0.250
5	H	0.166
6	H	0.110
7	H	0.110
8	H	0.131
9	H	0.131
10	H	0.124
11	H	0.124

	x	y	z	Total
	1.801	-1.513	0.000	2.352
CHELPG
AIM
ESP

	x	y	z
x	6.947	-1.387	0.001
y	-1.387	6.920	0.000
z	0.001	0.000	6.497

<r²>	120.640
(<r²>)^1/2	10.984

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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