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	hartrees
Energy at 0K	-578.720725
Energy at 298.15K	-578.728405
HF Energy	-578.720725
Nuclear repulsion energy	166.229370

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'	3131	2997	20.26	56.85	0.49	0.66
2	A'	3110	2977	31.82	94.17	0.74	0.85
3	A'	3076	2945	1.31	118.51	0.37	0.54
4	A'	3036	2907	20.59	318.51	0.01	0.02
5	A'	1500	1436	7.80	0.87	0.75	0.86
6	A'	1485	1422	11.00	6.82	0.74	0.85
7	A'	1413	1352	6.72	0.53	0.48	0.65
8	A'	1281	1226	28.90	4.55	0.57	0.72
9	A'	1180	1130	17.52	1.37	0.67	0.80
10	A'	1076	1030	15.95	3.85	0.21	0.34
11	A'	898	860	10.35	6.50	0.47	0.64
12	A'	628	602	27.07	14.79	0.17	0.30
13	A'	418	400	1.98	1.68	0.08	0.15
14	A'	335	321	1.78	1.40	0.47	0.64
15	A'	266	255	0.15	0.05	0.52	0.68
16	A"	3127	2993	11.47	37.04	0.75	0.86
17	A"	3103	2971	1.62	13.82	0.75	0.86
18	A"	3032	2902	11.57	5.45	0.75	0.86
19	A"	1479	1416	0.32	6.84	0.75	0.86
20	A"	1473	1410	2.65	2.86	0.75	0.86
21	A"	1398	1338	13.40	0.16	0.75	0.86
22	A"	1354	1296	0.91	1.71	0.75	0.86
23	A"	1150	1101	3.00	2.22	0.75	0.86
24	A"	949	908	0.13	0.68	0.75	0.86
25	A"	935	895	1.26	0.20	0.75	0.86
26	A"	322	308	1.46	1.11	0.75	0.86
27	A"	239	229	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.883	1.019	0.000
C2	0.565	-0.071	0.000
C3	0.565	-0.901	1.266
C4	0.565	-0.901	-1.266
H5	1.412	0.615	0.000
H6	1.463	-1.524	1.295
H7	1.463	-1.524	-1.295
H8	0.556	-0.270	2.154
H9	0.556	-0.270	-2.154
H10	-0.307	-1.556	1.300
H11	-0.307	-1.556	-1.300

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8123	2.7179	2.7179	2.3295	3.6940	3.6940	2.8935	2.8935	2.9419	2.9419
C2	1.8123		1.5138	1.5138	1.0902	2.1430	2.1430	2.1630	2.1630	2.1575	2.1575
C3	2.7179	1.5138		2.5320	2.1495	1.0931	2.7841	1.0894	3.4776	1.0910	2.7879
C4	2.7179	1.5138	2.5320		2.1495	2.7841	1.0931	3.4776	1.0894	2.7879	1.0910
H5	2.3295	1.0902	2.1495	2.1495		2.5009	2.5009	2.4809	2.4809	3.0593	3.0593
H6	3.6940	2.1430	1.0931	2.7841	2.5009		2.5893	1.7697	3.7797	1.7704	3.1410
H7	3.6940	2.1430	2.7841	1.0931	2.5009	2.5893		3.7797	1.7697	3.1410	1.7704
H8	2.8935	2.1630	1.0894	3.4776	2.4809	1.7697	3.7797		4.3077	1.7689	3.7851
H9	2.8935	2.1630	3.4776	1.0894	2.4809	3.7797	1.7697	4.3077		3.7851	1.7689
H10	2.9419	2.1575	1.0910	2.7879	3.0593	1.7704	3.1410	1.7689	3.7851		2.5996
H11	2.9419	2.1575	2.7879	1.0910	3.0593	3.1410	1.7704	3.7851	1.7689	2.5996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.269	Cl1	C2	C4	109.269
Cl1	C3	H5	55.720	C2	C3	H6	109.518
C2	C3	H8	111.339	C2	C3	H10	110.797
C2	C4	H7	109.518	C2	C4	H9	111.339
C2	C4	H11	110.797	C3	C2	C4	113.497
C3	C2	H5	110.203	C4	C2	H5	110.203
H6	C3	H8	108.357	H6	C3	H10	108.307
H7	C4	H9	108.357	H7	C4	H11	108.307
H8	C3	H10	108.437	H9	C4	H11	108.437

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.266
2	C	-0.279
3	C	-0.241
4	C	-0.241
5	H	0.155
6	H	0.143
7	H	0.143
8	H	0.141
9	H	0.141
10	H	0.153
11	H	0.153

	x	y	z	Total
	1.719	-1.456	0.000	2.252
CHELPG
AIM
ESP

	x	y	z
x	7.831	-1.101	0.000
y	-1.101	8.088	0.000
z	0.000	0.000	7.888

<r²>	119.448
(<r²>)^1/2	10.929

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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