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	hartrees
Energy at 0K	-578.783547
Energy at 298.15K	-578.791310
HF Energy	-578.783547
Nuclear repulsion energy	166.238836

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'	3148	3148	22.27	57.85	0.44	0.61
2	A'	3129	3129	35.39	89.84	0.69	0.82
3	A'	3104	3104	0.40	126.82	0.44	0.61
4	A'	3051	3051	19.82	316.15	0.01	0.02
5	A'	1513	1513	8.65	0.65	0.75	0.86
6	A'	1498	1498	9.08	8.25	0.74	0.85
7	A'	1430	1430	7.49	0.55	0.67	0.80
8	A'	1298	1298	31.12	5.19	0.66	0.80
9	A'	1196	1196	16.80	1.42	0.52	0.69
10	A'	1092	1092	15.48	3.52	0.30	0.46
11	A'	909	909	10.27	6.86	0.48	0.65
12	A'	646	646	26.42	14.65	0.20	0.34
13	A'	431	431	1.74	1.44	0.10	0.18
14	A'	345	345	1.70	1.38	0.51	0.67
15	A'	277	277	0.14	0.06	0.62	0.77
16	A"	3144	3144	12.38	38.05	0.75	0.86
17	A"	3121	3121	1.14	12.23	0.75	0.86
18	A"	3048	3048	11.99	3.05	0.75	0.86
19	A"	1491	1491	0.24	8.70	0.75	0.86
20	A"	1486	1486	2.72	2.37	0.75	0.86
21	A"	1417	1417	13.70	0.15	0.75	0.86
22	A"	1369	1369	0.38	1.90	0.75	0.86
23	A"	1160	1160	2.74	2.31	0.75	0.86
24	A"	963	963	0.11	0.87	0.75	0.86
25	A"	952	952	1.23	0.16	0.75	0.86
26	A"	328	328	1.54	1.19	0.75	0.86
27	A"	246	246	0.02	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.883	1.022	0.000
C2	0.565	-0.070	0.000
C3	0.565	-0.904	1.264
C4	0.565	-0.904	-1.264
H5	1.412	0.612	0.000
H6	1.461	-1.526	1.287
H7	1.461	-1.526	-1.287
H8	0.558	-0.275	2.152
H9	0.558	-0.275	-2.152
H10	-0.307	-1.556	1.294
H11	-0.307	-1.556	-1.294

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8131	2.7205	2.7205	2.3306	3.6930	3.6930	2.8968	2.8968	2.9415	2.9415
C2	1.8131		1.5145	1.5145	1.0874	2.1395	2.1395	2.1621	2.1621	2.1550	2.1550
C3	2.7205	1.5145		2.5288	2.1479	1.0912	2.7747	1.0877	3.4740	1.0895	2.7808
C4	2.7205	1.5145	2.5288		2.1479	2.7747	1.0912	3.4740	1.0877	2.7808	1.0895
H5	2.3306	1.0874	2.1479	2.1479		2.4955	2.4955	2.4796	2.4796	3.0547	3.0547
H6	3.6930	2.1395	1.0912	2.7747	2.4955		2.5736	1.7684	3.7691	1.7687	3.1289
H7	3.6930	2.1395	2.7747	1.0912	2.4955	2.5736		3.7691	1.7684	3.1289	1.7687
H8	2.8968	2.1621	1.0877	3.4740	2.4796	1.7684	3.7691		4.3047	1.7680	3.7773
H9	2.8968	2.1621	3.4740	1.0877	2.4796	3.7691	1.7684	4.3047		3.7773	1.7680
H10	2.9415	2.1550	1.0895	2.7808	3.0547	1.7687	3.1289	1.7680	3.7773		2.5885
H11	2.9415	2.1550	2.7808	1.0895	3.0547	3.1289	1.7687	3.7773	1.7680	2.5885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.356	Cl1	C2	C4	109.356
Cl1	C3	H5	55.717	C2	C3	H6	109.316
C2	C3	H8	111.320	C2	C3	H10	110.641
C2	C4	H7	109.316	C2	C4	H9	111.320
C2	C4	H11	110.641	C3	C2	C4	113.208
C3	C2	H5	110.201	C4	C2	H5	110.201
H6	C3	H8	108.507	H6	C3	H10	108.399
H7	C4	H9	108.507	H7	C4	H11	108.399
H8	C3	H10	108.584	H9	C4	H11	108.584

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

using model chemistry: wB97X-D/cc-pVQZ

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	-0.163
2	C	0.013
3	C	0.041
4	C	0.041
5	H	0.042
6	H	-0.011
7	H	-0.011
8	H	0.016
9	H	0.016
10	H	0.008
11	H	0.008

	x	y	z	Total
	1.746	-1.462	0.000	2.278
CHELPG
AIM
ESP

	x	y	z
x	7.621	-1.152	0.000
y	-1.152	7.800	0.000
z	0.000	0.000	7.541

<r²>	119.402
(<r²>)^1/2	10.927

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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