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	hartrees
Energy at 0K	-578.729413
Energy at 298.15K	-578.737102
HF Energy	-578.729413
Nuclear repulsion energy	166.014007

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'	3177	3054	17.97	69.96	0.58	0.73
2	A'	3156	3033	30.88	113.08	0.74	0.85
3	A'	3117	2996	4.76	138.52	0.38	0.55
4	A'	3068	2949	18.63	268.11	0.01	0.02
5	A'	1479	1421	6.06	2.95	0.75	0.86
6	A'	1463	1406	9.02	16.85	0.75	0.86
7	A'	1397	1343	5.61	1.91	0.72	0.83
8	A'	1270	1220	32.15	6.83	0.74	0.85
9	A'	1177	1131	19.25	1.43	0.61	0.76
10	A'	1069	1028	16.08	4.34	0.49	0.66
11	A'	915	879	9.82	7.10	0.57	0.72
12	A'	634	609	29.91	13.73	0.26	0.41
13	A'	416	400	2.16	1.29	0.23	0.38
14	A'	333	320	1.69	1.36	0.64	0.78
15	A'	273	262	0.16	0.06	0.72	0.84
16	A"	3174	3051	10.08	48.20	0.75	0.86
17	A"	3150	3028	1.37	15.33	0.75	0.86
18	A"	3065	2946	12.50	2.33	0.75	0.86
19	A"	1456	1400	0.44	17.14	0.75	0.86
20	A"	1452	1395	0.85	8.15	0.75	0.86
21	A"	1393	1339	13.37	1.89	0.75	0.86
22	A"	1346	1294	0.72	2.05	0.75	0.86
23	A"	1165	1120	2.91	3.67	0.75	0.86
24	A"	948	911	0.01	1.44	0.75	0.86
25	A"	930	894	1.43	0.10	0.75	0.86
26	A"	320	308	2.11	1.75	0.75	0.86
27	A"	245	235	0.05	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.888	1.016	0.000
C2	0.568	-0.071	0.000
C3	0.568	-0.898	1.265
C4	0.568	-0.898	-1.265
H5	1.418	0.624	0.000
H6	1.473	-1.522	1.297
H7	1.473	-1.522	-1.297
H8	0.556	-0.262	2.157
H9	0.556	-0.262	-2.157
H10	-0.308	-1.559	1.297
H11	-0.308	-1.559	-1.297

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8171	2.7176	2.7176	2.3384	3.7012	3.7012	2.8934	2.8934	2.9408	2.9408
C2	1.8171		1.5116	1.5116	1.0971	2.1463	2.1463	2.1658	2.1658	2.1597	2.1597
C3	2.7176	1.5116		2.5303	2.1537	1.0997	2.7877	1.0960	3.4811	1.0979	2.7874
C4	2.7176	1.5116	2.5303		2.1537	2.7877	1.0997	3.4811	1.0960	2.7874	1.0979
H5	2.3384	1.0971	2.1537	2.1537		2.5081	2.5081	2.4861	2.4861	3.0698	3.0698
H6	3.7012	2.1463	1.0997	2.7877	2.5081		2.5933	1.7807	3.7895	1.7815	3.1467
H7	3.7012	2.1463	2.7877	1.0997	2.5081	2.5933		3.7895	1.7807	3.1467	1.7815
H8	2.8934	2.1658	1.0960	3.4811	2.4861	1.7807	3.7895		4.3146	1.7800	3.7898
H9	2.8934	2.1658	3.4811	1.0960	2.4861	3.7895	1.7807	4.3146		3.7898	1.7800
H10	2.9408	2.1597	1.0979	2.7874	3.0698	1.7815	3.1467	1.7800	3.7898		2.5944
H11	2.9408	2.1597	2.7874	1.0979	3.0698	3.1467	1.7815	3.7898	1.7800	2.5944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.110	Cl1	C2	C4	109.110
Cl1	C3	H5	55.942	C2	C3	H6	109.550
C2	C3	H8	111.314	C2	C3	H10	110.718
C2	C4	H7	109.550	C2	C4	H9	111.314
C2	C4	H11	110.718	C3	C2	C4	113.634
C3	C2	H5	110.279	C4	C2	H5	110.279
H6	C3	H8	108.388	H6	C3	H10	108.328
H7	C4	H9	108.388	H7	C4	H11	108.328
H8	C3	H10	108.461	H9	C4	H11	108.461

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

using model chemistry: B1B95/cc-pVDZ

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	-0.139
2	C	-0.223
3	C	0.013
4	C	0.013
5	H	0.071
6	H	0.039
7	H	0.039
8	H	0.048
9	H	0.048
10	H	0.046
11	H	0.046

	x	y	z	Total
	1.680	-1.407	0.000	2.191
CHELPG
AIM
ESP

	x	y	z
x	6.626	-1.196	0.000
y	-1.196	6.649	0.000
z	0.000	0.000	6.353

<r²>	119.318
(<r²>)^1/2	10.923

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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