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	hartrees
Energy at 0K	-578.461920
Energy at 298.15K	-578.469643
HF Energy	-578.461920
Nuclear repulsion energy	165.950257

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'	3175	3030	20.34	63.12	0.58	0.74
2	A'	3154	3010	32.44	101.97	0.74	0.85
3	A'	3118	2975	4.20	120.60	0.43	0.60
4	A'	3069	2929	17.51	234.90	0.01	0.03
5	A'	1517	1447	7.82	2.79	0.72	0.84
6	A'	1502	1433	7.70	24.07	0.75	0.85
7	A'	1429	1364	7.41	3.35	0.58	0.73
8	A'	1300	1241	36.68	8.04	0.74	0.85
9	A'	1194	1140	17.06	1.13	0.70	0.82
10	A'	1089	1040	18.05	5.40	0.51	0.67
11	A'	914	872	10.26	7.83	0.66	0.79
12	A'	638	609	30.93	15.69	0.27	0.43
13	A'	424	405	2.16	1.23	0.20	0.33
14	A'	341	325	1.88	1.05	0.58	0.73
15	A'	277	264	0.18	0.04	0.69	0.82
16	A"	3172	3027	10.94	42.18	0.75	0.86
17	A"	3148	3005	1.78	13.09	0.75	0.86
18	A"	3065	2925	11.36	2.02	0.75	0.86
19	A"	1494	1426	0.71	22.66	0.75	0.86
20	A"	1489	1421	1.76	8.91	0.75	0.86
21	A"	1418	1353	14.04	4.91	0.75	0.86
22	A"	1364	1302	0.77	2.90	0.75	0.86
23	A"	1167	1114	2.92	4.31	0.75	0.86
24	A"	959	915	0.00	2.51	0.75	0.86
25	A"	944	901	2.05	0.10	0.75	0.86
26	A"	326	311	1.92	1.42	0.75	0.86
27	A"	248	237	0.06	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.886	1.021	0.000
C2	0.567	-0.070	0.000
C3	0.567	-0.903	1.266
C4	0.567	-0.903	-1.266
H5	1.418	0.616	0.000
H6	1.467	-1.527	1.291
H7	1.467	-1.527	-1.291
H8	0.559	-0.272	2.158
H9	0.559	-0.272	-2.158
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		1.8164	2.7227	2.7227	2.3389	3.7005	3.7005	2.9006	2.9006	2.9448	2.9448
C2	1.8164		1.5153	1.5153	1.0934	2.1449	2.1449	2.1671	2.1671	2.1598	2.1598
C3	2.7227	1.5153		2.5318	2.1529	1.0956	2.7820	1.0922	3.4811	1.0937	2.7866
C4	2.7227	1.5153	2.5318		2.1529	2.7820	1.0956	3.4811	1.0922	2.7866	1.0937
H5	2.3389	1.0934	2.1529	2.1529		2.5025	2.5025	2.4866	2.4866	3.0647	3.0647
H6	3.7005	2.1449	1.0956	2.7820	2.5025		2.5828	1.7746	3.7808	1.7752	3.1389
H7	3.7005	2.1449	2.7820	1.0956	2.5025	2.5828		3.7808	1.7746	3.1389	1.7752
H8	2.9006	2.1671	1.0922	3.4811	2.4866	1.7746	3.7808		4.3152	1.7738	3.7871
H9	2.9006	2.1671	3.4811	1.0922	2.4866	3.7808	1.7746	4.3152		3.7871	1.7738
H10	2.9448	2.1598	1.0937	2.7866	3.0647	1.7752	3.1389	1.7738	3.7871		2.5946
H11	2.9448	2.1598	2.7866	1.0937	3.0647	3.1389	1.7752	3.7871	1.7738	2.5946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.276	Cl1	C2	C4	109.276
Cl1	C3	H5	55.871	C2	C3	H6	109.416
C2	C3	H8	111.388	C2	C3	H10	110.707
C2	C4	H7	109.416	C2	C4	H9	111.388
C2	C4	H11	110.707	C3	C2	C4	113.316
C3	C2	H5	110.178	C4	C2	H5	110.178
H6	C3	H8	108.416	H6	C3	H10	108.352
H7	C4	H9	108.416	H7	C4	H11	108.352
H8	C3	H10	108.480	H9	C4	H11	108.480

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.089
2	C	-0.236
3	C	-0.370
4	C	-0.370
5	H	0.180
6	H	0.138
7	H	0.138
8	H	0.153
9	H	0.153
10	H	0.150
11	H	0.150

	x	y	z	Total
	1.768	-1.502	0.000	2.320
CHELPG
AIM
ESP

	x	y	z
x	6.480	-1.187	0.000
y	-1.187	6.478	0.000
z	0.000	0.000	6.019

<r²>	119.520
(<r²>)^1/2	10.933

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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