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	hartrees
Energy at 0K	-578.756772
Energy at 298.15K	-578.764425
HF Energy	-578.756772
Nuclear repulsion energy	165.068648

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'	3135	3026	23.89	53.88	0.52	0.68
2	A'	3112	3003	33.55	87.36	0.75	0.85
3	A'	3085	2977	1.56	124.66	0.44	0.61
4	A'	3039	2933	21.09	224.23	0.03	0.05
5	A'	1506	1453	4.98	2.46	0.73	0.84
6	A'	1491	1439	6.24	20.86	0.74	0.85
7	A'	1420	1370	3.10	2.82	0.46	0.63
8	A'	1281	1236	36.19	5.86	0.69	0.82
9	A'	1184	1143	18.29	1.07	0.69	0.81
10	A'	1078	1040	13.44	4.43	0.43	0.60
11	A'	889	858	11.24	7.50	0.59	0.74
12	A'	612	590	32.15	16.24	0.24	0.38
13	A'	418	403	2.34	1.47	0.12	0.21
14	A'	333	322	2.18	1.25	0.48	0.65
15	A'	266	256	0.17	0.04	0.57	0.72
16	A"	3131	3021	11.59	38.88	0.75	0.86
17	A"	3105	2996	2.40	12.85	0.75	0.86
18	A"	3034	2928	10.78	3.65	0.75	0.86
19	A"	1485	1433	0.35	18.22	0.75	0.86
20	A"	1479	1427	1.41	8.27	0.75	0.86
21	A"	1404	1354	6.86	3.96	0.75	0.86
22	A"	1359	1311	2.82	2.70	0.75	0.86
23	A"	1146	1106	3.10	3.30	0.75	0.86
24	A"	950	917	0.28	1.89	0.75	0.86
25	A"	940	907	0.83	0.40	0.75	0.86
26	A"	319	308	1.72	1.31	0.75	0.86
27	A"	238	230	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.895	1.025	0.000
C2	0.573	-0.074	0.000
C3	0.573	-0.906	1.274
C4	0.573	-0.906	-1.274
H5	1.416	0.621	0.000
H6	1.477	-1.526	1.303
H7	1.477	-1.526	-1.303
H8	0.562	-0.271	2.163
H9	0.562	-0.271	-2.163
H10	-0.298	-1.566	1.308
H11	-0.298	-1.566	-1.308

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8347	2.7404	2.7404	2.3463	3.7196	3.7196	2.9122	2.9122	2.9635	2.9635
C2	1.8347		1.5215	1.5215	1.0919	2.1501	2.1501	2.1717	2.1717	2.1669	2.1669
C3	2.7404	1.5215		2.5480	2.1595	1.0963	2.8005	1.0921	3.4948	1.0937	2.8037
C4	2.7404	1.5215	2.5480		2.1595	2.8005	1.0963	3.4948	1.0921	2.8037	1.0937
H5	2.3463	1.0919	2.1595	2.1595		2.5122	2.5122	2.4904	2.4904	3.0707	3.0707
H6	3.7196	2.1501	1.0963	2.8005	2.5122		2.6064	1.7751	3.7980	1.7753	3.1574
H7	3.7196	2.1501	2.8005	1.0963	2.5122	2.6064		3.7980	1.7751	3.1574	1.7753
H8	2.9122	2.1717	1.0921	3.4948	2.4904	1.7751	3.7980		4.3253	1.7739	3.8026
H9	2.9122	2.1717	3.4948	1.0921	2.4904	3.7980	1.7751	4.3253		3.8026	1.7739
H10	2.9635	2.1669	1.0937	2.8037	3.0707	1.7753	3.1574	1.7739	3.8026		2.6155
H11	2.9635	2.1669	2.8037	1.0937	3.0707	3.1574	1.7753	3.8026	1.7739	2.6155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.123	Cl1	C2	C4	109.123
Cl1	C3	H5	55.710	C2	C3	H6	109.366
C2	C3	H8	111.321	C2	C3	H10	110.844
C2	C4	H7	109.366	C2	C4	H9	111.321
C2	C4	H11	110.844	C3	C2	C4	113.716
C3	C2	H5	110.358	C4	C2	H5	110.358
H6	C3	H8	108.418	H6	C3	H10	108.320
H7	C4	H9	108.418	H7	C4	H11	108.320
H8	C3	H10	108.490	H9	C4	H11	108.490

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.214
2	C	0.035
3	C	-0.368
4	C	-0.368
5	H	0.130
6	H	0.121
7	H	0.121
8	H	0.136
9	H	0.136
10	H	0.135
11	H	0.135

	x	y	z	Total
	1.761	-1.488	0.000	2.305
CHELPG
AIM
ESP

	x	y	z
x	6.823	-1.170	0.000
y	-1.170	6.911	0.000
z	0.000	0.000	6.520

<r²>	120.694
(<r²>)^1/2	10.986

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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