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	hartrees
Energy at 0K	-578.829559
Energy at 298.15K	-578.837201
HF Energy	-578.829559
Nuclear repulsion energy	165.247228

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'	3119	3119	24.81	55.85	0.35	0.52
2	A'	3097	3097	30.89	82.54	0.72	0.84
3	A'	3076	3076	0.57	145.58	0.43	0.60
4	A'	3031	3031	24.87	346.95	0.02	0.04
5	A'	1507	1507	6.93	0.79	0.75	0.86
6	A'	1492	1492	9.40	6.94	0.74	0.85
7	A'	1423	1423	5.25	0.73	0.34	0.50
8	A'	1281	1281	31.25	5.93	0.47	0.64
9	A'	1185	1185	18.62	1.69	0.72	0.84
10	A'	1079	1079	14.23	4.37	0.20	0.33
11	A'	885	885	11.51	7.13	0.48	0.65
12	A'	601	601	32.60	18.24	0.18	0.31
13	A'	420	420	2.52	2.22	0.07	0.13
14	A'	335	335	2.46	1.92	0.40	0.57
15	A'	263	263	0.15	0.06	0.44	0.61
16	A"	3114	3114	12.81	37.86	0.75	0.86
17	A"	3087	3087	2.40	13.72	0.75	0.86
18	A"	3025	3025	10.63	7.42	0.75	0.86
19	A"	1487	1487	0.15	7.45	0.75	0.86
20	A"	1480	1480	2.51	2.30	0.75	0.86
21	A"	1407	1407	10.71	0.28	0.75	0.86
22	A"	1365	1365	1.84	1.78	0.75	0.86
23	A"	1144	1144	3.20	2.30	0.75	0.86
24	A"	952	952	0.53	0.64	0.75	0.86
25	A"	945	945	0.60	0.30	0.75	0.86
26	A"	319	319	1.56	1.13	0.75	0.86
27	A"	236	236	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.897	1.025	0.000
C2	0.575	-0.078	0.000
C3	0.575	-0.905	1.271
C4	0.575	-0.905	-1.271
H5	1.411	0.618	0.000
H6	1.476	-1.523	1.301
H7	1.476	-1.523	-1.301
H8	0.563	-0.272	2.156
H9	0.563	-0.272	-2.156
H10	-0.293	-1.564	1.306
H11	-0.293	-1.564	-1.306

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8393	2.7404	2.7404	2.3439	3.7169	3.7169	2.9095	2.9095	2.9622	2.9622
C2	1.8393		1.5167	1.5167	1.0876	2.1428	2.1428	2.1648	2.1648	2.1603	2.1603
C3	2.7404	1.5167		2.5418	2.1527	1.0925	2.7939	1.0884	3.4849	1.0900	2.7973
C4	2.7404	1.5167	2.5418		2.1527	2.7939	1.0925	3.4849	1.0884	2.7973	1.0900
H5	2.3439	1.0876	2.1527	2.1527		2.5053	2.5053	2.4816	2.4816	3.0607	3.0607
H6	3.7169	2.1428	1.0925	2.7939	2.5053		2.6014	1.7685	3.7874	1.7693	3.1501
H7	3.7169	2.1428	2.7939	1.0925	2.5053	2.6014		3.7874	1.7685	3.1501	1.7693
H8	2.9095	2.1648	1.0884	3.4849	2.4816	1.7685	3.7874		4.3120	1.7679	3.7927
H9	2.9095	2.1648	3.4849	1.0884	2.4816	3.7874	1.7685	4.3120		3.7927	1.7679
H10	2.9622	2.1603	1.0900	2.7973	3.0607	1.7693	3.1501	1.7679	3.7927		2.6112
H11	2.9622	2.1603	2.7973	1.0900	3.0607	3.1501	1.7693	3.7927	1.7679	2.6112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.106	Cl1	C2	C4	109.106
Cl1	C3	H5	55.693	C2	C3	H6	109.343
C2	C3	H8	111.342	C2	C3	H10	110.883
C2	C4	H7	109.343	C2	C4	H9	111.342
C2	C4	H11	110.883	C3	C2	C4	113.845
C3	C2	H5	110.420	C4	C2	H5	110.420
H6	C3	H8	108.366	H6	C3	H10	108.320
H7	C4	H9	108.366	H7	C4	H11	108.320
H8	C3	H10	108.504	H9	C4	H11	108.504

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

using model chemistry: B3LYPultrafine/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	-0.999
2	C	1.105
3	C	-1.088
4	C	-1.088
5	H	0.439
6	H	0.252
7	H	0.252
8	H	0.261
9	H	0.261
10	H	0.303
11	H	0.303

	x	y	z	Total
	1.802	-1.503	0.000	2.347
CHELPG
AIM
ESP

	x	y	z
x	8.135	-1.145	0.000
y	-1.145	8.382	0.000
z	0.000	0.000	8.140

<r²>	121.006
(<r²>)^1/2	11.000

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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