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	hartrees
Energy at 0K	-578.785692
Energy at 298.15K	-578.793341
HF Energy	-578.785692
Nuclear repulsion energy	166.786456

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'	3155	3155	20.65	58.96	0.44	0.62
2	A'	3135	3135	33.12	91.06	0.72	0.84
3	A'	3106	3106	0.65	128.39	0.40	0.57
4	A'	3059	3059	21.17	343.34	0.01	0.02
5	A'	1504	1504	7.07	0.81	0.75	0.86
6	A'	1489	1489	10.09	6.75	0.74	0.85
7	A'	1414	1414	6.74	0.63	0.44	0.61
8	A'	1283	1283	29.61	5.26	0.52	0.69
9	A'	1186	1186	17.25	1.69	0.65	0.79
10	A'	1078	1078	15.20	4.20	0.20	0.34
11	A'	908	908	10.05	6.65	0.46	0.63
12	A'	633	633	28.56	16.49	0.16	0.28
13	A'	412	412	1.91	1.60	0.07	0.13
14	A'	328	328	1.53	1.26	0.46	0.63
15	A'	265	265	0.15	0.05	0.50	0.67
16	A"	3151	3151	11.95	37.14	0.75	0.86
17	A"	3127	3127	1.31	13.70	0.75	0.86
18	A"	3055	3055	11.62	5.11	0.75	0.86
19	A"	1483	1483	0.19	7.07	0.75	0.86
20	A"	1477	1477	2.30	2.63	0.75	0.86
21	A"	1402	1402	13.42	0.10	0.75	0.86
22	A"	1359	1359	0.68	1.92	0.75	0.86
23	A"	1160	1160	2.47	2.44	0.75	0.86
24	A"	953	953	0.06	0.67	0.75	0.86
25	A"	936	936	1.13	0.19	0.75	0.86
26	A"	315	315	1.64	1.05	0.75	0.86
27	A"	238	238	0.02	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.886	1.010	0.000
C2	0.568	-0.067	0.000
C3	0.568	-0.895	1.261
C4	0.568	-0.895	-1.261
H5	1.407	0.623	0.000
H6	1.465	-1.512	1.290
H7	1.465	-1.512	-1.290
H8	0.554	-0.265	2.146
H9	0.554	-0.265	-2.146
H10	-0.300	-1.549	1.288
H11	-0.300	-1.549	-1.288

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8097	2.7077	2.7077	2.3255	3.6818	3.6818	2.8814	2.8814	2.9240	2.9240
C2	1.8097		1.5082	1.5082	1.0862	2.1350	2.1350	2.1548	2.1548	2.1471	2.1471
C3	2.7077	1.5082		2.5216	2.1441	1.0898	2.7736	1.0861	3.4642	1.0877	2.7712
C4	2.7077	1.5082	2.5216		2.1441	2.7736	1.0898	3.4642	1.0861	2.7712	1.0877
H5	2.3255	1.0862	2.1441	2.1441		2.4957	2.4957	2.4740	2.4740	3.0484	3.0484
H6	3.6818	2.1350	1.0898	2.7736	2.4957		2.5798	1.7662	3.7670	1.7661	3.1249
H7	3.6818	2.1350	2.7736	1.0898	2.4957	2.5798		3.7670	1.7662	3.1249	1.7661
H8	2.8814	2.1548	1.0861	3.4642	2.4740	1.7662	3.7670		4.2913	1.7645	3.7642
H9	2.8814	2.1548	3.4642	1.0861	2.4740	3.7670	1.7662	4.2913		3.7642	1.7645
H10	2.9240	2.1471	1.0877	2.7712	3.0484	1.7661	3.1249	1.7645	3.7642		2.5762
H11	2.9240	2.1471	2.7712	1.0877	3.0484	3.1249	1.7661	3.7642	1.7645	2.5762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.056	Cl1	C2	C4	109.056
Cl1	C3	H5	55.834	C2	C3	H6	109.475
C2	C3	H8	111.282	C2	C3	H10	110.560
C2	C4	H7	109.475	C2	C4	H9	111.282
C2	C4	H11	110.560	C3	C2	C4	113.435
C3	C2	H5	110.410	C4	C2	H5	110.410
H6	C3	H8	108.529	H6	C3	H10	108.397
H7	C4	H9	108.529	H7	C4	H11	108.397
H8	C3	H10	108.526	H9	C4	H11	108.526

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

using model chemistry: B1B95/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	-0.817
2	C	0.981
3	C	-1.773
4	C	-1.773
5	H	0.561
6	H	0.471
7	H	0.471
8	H	0.423
9	H	0.423
10	H	0.516
11	H	0.516

	x	y	z	Total
	1.740	-1.434	0.000	2.255
CHELPG
AIM
ESP

	x	y	z
x	7.946	-1.077	0.000
y	-1.077	8.171	0.000
z	0.000	0.000	7.985

<r²>	118.702
(<r²>)^1/2	10.895

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

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

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