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	hartrees
Energy at 0K	-578.802677
Energy at 298.15K	-578.810377
HF Energy	-578.802677
Nuclear repulsion energy	166.387369

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'	3150	3018	20.10	56.58	0.45	0.62
2	A'	3130	2999	30.81	91.03	0.73	0.84
3	A'	3100	2970	0.74	125.73	0.39	0.56
4	A'	3055	2927	20.28	339.65	0.01	0.02
5	A'	1505	1442	7.40	0.76	0.75	0.85
6	A'	1491	1428	10.32	6.59	0.74	0.85
7	A'	1419	1359	7.01	0.65	0.41	0.59
8	A'	1287	1233	29.87	5.31	0.53	0.69
9	A'	1189	1139	17.76	1.66	0.66	0.79
10	A'	1082	1037	16.02	4.11	0.20	0.34
11	A'	907	869	10.31	6.45	0.47	0.64
12	A'	633	607	27.91	16.20	0.17	0.28
13	A'	419	402	1.96	1.66	0.07	0.14
14	A'	335	320	1.80	1.34	0.45	0.62
15	A'	266	255	0.15	0.05	0.52	0.69
16	A"	3146	3014	11.11	36.60	0.75	0.86
17	A"	3122	2991	1.48	13.62	0.75	0.86
18	A"	3050	2922	11.06	5.16	0.75	0.86
19	A"	1484	1422	0.24	6.90	0.75	0.86
20	A"	1478	1416	2.40	2.55	0.75	0.86
21	A"	1406	1347	14.22	0.12	0.75	0.86
22	A"	1363	1305	0.60	1.85	0.75	0.86
23	A"	1160	1111	2.72	2.28	0.75	0.86
24	A"	956	916	0.08	0.63	0.75	0.86
25	A"	941	901	1.23	0.19	0.75	0.86
26	A"	321	307	1.56	1.05	0.75	0.86
27	A"	240	229	0.02	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.885	1.017	0.000
C2	0.566	-0.072	0.000
C3	0.566	-0.899	1.264
C4	0.566	-0.899	-1.264
H5	1.410	0.617	0.000
H6	1.464	-1.520	1.292
H7	1.464	-1.520	-1.292
H8	0.556	-0.268	2.150
H9	0.556	-0.268	-2.150
H10	-0.304	-1.554	1.296
H11	-0.304	-1.554	-1.296

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8140	2.7157	2.7157	2.3288	3.6909	3.6909	2.8897	2.8897	2.9372	2.9372
C2	1.8140		1.5108	1.5108	1.0884	2.1386	2.1386	2.1590	2.1590	2.1531	2.1531
C3	2.7157	1.5108		2.5276	2.1463	1.0919	2.7792	1.0881	3.4717	1.0897	2.7821
C4	2.7157	1.5108	2.5276		2.1463	2.7792	1.0919	3.4717	1.0881	2.7821	1.0897
H5	2.3288	1.0884	2.1463	2.1463		2.4976	2.4976	2.4765	2.4765	3.0543	3.0543
H6	3.6909	2.1386	1.0919	2.7792	2.4976		2.5841	1.7686	3.7735	1.7688	3.1349
H7	3.6909	2.1386	2.7792	1.0919	2.4976	2.5841		3.7735	1.7686	3.1349	1.7688
H8	2.8897	2.1590	1.0881	3.4717	2.4765	1.7686	3.7735		4.3001	1.7673	3.7777
H9	2.8897	2.1590	3.4717	1.0881	2.4765	3.7735	1.7686	4.3001		3.7777	1.7673
H10	2.9372	2.1531	1.0897	2.7821	3.0543	1.7688	3.1349	1.7673	3.7777		2.5924
H11	2.9372	2.1531	2.7821	1.0897	3.0543	3.1349	1.7688	3.7777	1.7673	2.5924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.195	Cl1	C2	C4	109.195
Cl1	C3	H5	55.767	C2	C3	H6	109.456
C2	C3	H8	111.311	C2	C3	H10	110.733
C2	C4	H7	109.456	C2	C4	H9	111.311
C2	C4	H11	110.733	C3	C2	C4	113.551
C3	C2	H5	110.273	C4	C2	H5	110.273
H6	C3	H8	108.438	H6	C3	H10	108.342
H7	C4	H9	108.438	H7	C4	H11	108.342
H8	C3	H10	108.481	H9	C4	H11	108.481

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

using model chemistry: mPW1PW91/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	-0.436
2	C	0.310
3	C	-0.695
4	C	-0.695
5	H	0.179
6	H	0.197
7	H	0.197
8	H	0.244
9	H	0.244
10	H	0.228
11	H	0.228

	x	y	z	Total
	1.742	-1.458	0.000	2.272
CHELPG
AIM
ESP

	x	y	z
x	7.918	-1.085	0.000
y	-1.085	8.168	0.000
z	0.000	0.000	7.963

<r²>	119.237
(<r²>)^1/2	10.920

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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