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	hartrees
Energy at 0K	-578.771268
Energy at 298.15K	-578.779014
HF Energy	-578.771268
Nuclear repulsion energy	166.088537

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'	3149	3012	22.54	56.31	0.40	0.57
2	A'	3129	2994	35.08	86.07	0.68	0.81
3	A'	3106	2971	0.26	125.36	0.45	0.62
4	A'	3052	2919	20.70	331.98	0.01	0.02
5	A'	1514	1448	8.40	0.50	0.75	0.86
6	A'	1499	1434	9.47	6.82	0.74	0.85
7	A'	1430	1368	7.15	0.57	0.46	0.63
8	A'	1297	1241	31.91	5.38	0.52	0.68
9	A'	1196	1144	16.97	1.43	0.64	0.78
10	A'	1091	1043	15.28	3.92	0.20	0.33
11	A'	907	868	10.47	6.84	0.47	0.64
12	A'	641	613	27.38	16.74	0.16	0.28
13	A'	429	410	1.81	1.73	0.07	0.12
14	A'	343	328	1.73	1.45	0.42	0.59
15	A'	272	260	0.13	0.06	0.50	0.67
16	A"	3144	3008	12.60	36.10	0.75	0.86
17	A"	3121	2985	1.12	11.98	0.75	0.86
18	A"	3048	2916	12.17	3.68	0.75	0.86
19	A"	1492	1427	0.22	6.97	0.75	0.86
20	A"	1486	1422	2.78	2.27	0.75	0.86
21	A"	1417	1356	13.50	0.07	0.75	0.86
22	A"	1369	1310	0.46	1.84	0.75	0.86
23	A"	1159	1109	2.59	2.39	0.75	0.86
24	A"	962	921	0.12	0.76	0.75	0.86
25	A"	951	910	1.13	0.19	0.75	0.86
26	A"	326	312	1.54	1.06	0.75	0.86
27	A"	240	230	0.02	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.886	1.021	0.000
C2	0.567	-0.071	0.000
C3	0.567	-0.903	1.265
C4	0.567	-0.903	-1.265
H5	1.412	0.615	0.000
H6	1.465	-1.524	1.288
H7	1.465	-1.524	-1.288
H8	0.559	-0.274	2.153
H9	0.559	-0.274	-2.153
H10	-0.304	-1.558	1.294
H11	-0.304	-1.558	-1.294

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8180	2.7234	2.7234	2.3335	3.6967	3.6967	2.8984	2.8984	2.9437	2.9437
C2	1.8180		1.5143	1.5143	1.0875	2.1392	2.1392	2.1623	2.1623	2.1551	2.1551
C3	2.7234	1.5143		2.5297	2.1488	1.0917	2.7763	1.0881	3.4749	1.0899	2.7810
C4	2.7234	1.5143	2.5297		2.1488	2.7763	1.0917	3.4749	1.0881	2.7810	1.0899
H5	2.3335	1.0875	2.1488	2.1488		2.4969	2.4969	2.4803	2.4803	3.0556	3.0556
H6	3.6967	2.1392	1.0917	2.7763	2.4969		2.5758	1.7693	3.7709	1.7695	3.1299
H7	3.6967	2.1392	2.7763	1.0917	2.4969	2.5758		3.7709	1.7693	3.1299	1.7695
H8	2.8984	2.1623	1.0881	3.4749	2.4803	1.7693	3.7709		4.3053	1.7688	3.7775
H9	2.8984	2.1623	3.4749	1.0881	2.4803	3.7709	1.7693	4.3053		3.7775	1.7688
H10	2.9437	2.1551	1.0899	2.7810	3.0556	1.7695	3.1299	1.7688	3.7775		2.5877
H11	2.9437	2.1551	2.7810	1.0899	3.0556	3.1299	1.7695	3.7775	1.7688	2.5877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.287	Cl1	C2	C4	109.287
Cl1	C3	H5	55.737	C2	C3	H6	109.274
C2	C3	H8	111.323	C2	C3	H10	110.634
C2	C4	H7	109.274	C2	C4	H9	111.323
C2	C4	H11	110.634	C3	C2	C4	113.284
C3	C2	H5	110.278	C4	C2	H5	110.278
H6	C3	H8	108.525	H6	C3	H10	108.404
H7	C4	H9	108.525	H7	C4	H11	108.404
H8	C3	H10	108.608	H9	C4	H11	108.608

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

using model chemistry: wB97X-D/aug-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	-0.422
2	C	0.402
3	C	-0.951
4	C	-0.951
5	H	0.226
6	H	0.262
7	H	0.262
8	H	0.301
9	H	0.301
10	H	0.285
11	H	0.285

	x	y	z	Total
	1.773	-1.476	0.000	2.307
CHELPG
AIM
ESP

	x	y	z
x	7.938	-1.056	0.000
y	-1.056	8.173	0.000
z	0.000	0.000	7.944

<r²>	119.624
(<r²>)^1/2	10.937

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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