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	hartrees
Energy at 0K	-578.477395
Energy at 298.15K	-578.485092
HF Energy	-578.277462
Nuclear repulsion energy	164.953201

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'	3156	3156	23.83	57.24	0.43	0.60
2	A'	3133	3133	37.32	86.44	0.69	0.82
3	A'	3111	3111	0.46	134.10	0.43	0.60
4	A'	3051	3051	23.21	346.16	0.01	0.02
5	A'	1495	1495	6.94	0.55	0.75	0.86
6	A'	1480	1480	8.34	7.14	0.74	0.85
7	A'	1407	1407	5.98	0.59	0.55	0.71
8	A'	1274	1274	32.18	5.82	0.51	0.67
9	A'	1182	1182	17.03	1.92	0.63	0.77
10	A'	1070	1070	13.83	4.64	0.19	0.32
11	A'	902	902	10.66	7.67	0.46	0.63
12	A'	616	616	31.22	19.08	0.17	0.29
13	A'	422	422	2.11	1.98	0.07	0.13
14	A'	339	339	1.91	1.70	0.41	0.58
15	A'	269	269	0.14	0.06	0.45	0.62
16	A"	3152	3152	13.33	37.13	0.75	0.86
17	A"	3124	3124	1.59	13.45	0.75	0.86
18	A"	3046	3046	12.14	4.92	0.75	0.86
19	A"	1473	1473	0.13	7.71	0.75	0.86
20	A"	1468	1468	2.02	2.24	0.75	0.86
21	A"	1397	1397	12.42	0.02	0.75	0.86
22	A"	1351	1351	0.49	1.92	0.75	0.86
23	A"	1156	1156	2.24	2.81	0.75	0.86
24	A"	948	948	0.06	0.73	0.75	0.86
25	A"	932	932	0.87	0.19	0.75	0.86
26	A"	324	324	1.60	1.16	0.75	0.86
27	A"	236	236	0.03	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.902	1.020	0.000
C2	0.578	-0.071	0.000
C3	0.578	-0.903	1.273
C4	0.578	-0.903	-1.273
H5	1.420	0.631	0.000
H6	1.487	-1.522	1.300
H7	1.487	-1.522	-1.300
H8	0.565	-0.265	2.164
H9	0.565	-0.265	-2.164
H10	-0.296	-1.565	1.301
H11	-0.296	-1.565	-1.301

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8386	2.7401	2.7401	2.3539	3.7223	3.7223	2.9129	2.9129	2.9567	2.9567
C2	1.8386		1.5208	1.5208	1.0958	2.1495	2.1495	2.1726	2.1726	2.1660	2.1660
C3	2.7401	1.5208		2.5458	2.1638	1.0997	2.7976	1.0957	3.4954	1.0974	2.7981
C4	2.7401	1.5208	2.5458		2.1638	2.7976	1.0997	3.4954	1.0957	2.7981	1.0974
H5	2.3539	1.0958	2.1638	2.1638		2.5160	2.5160	2.4934	2.4934	3.0761	3.0761
H6	3.7223	2.1495	1.0997	2.7976	2.5160		2.5993	1.7822	3.7980	1.7837	3.1537
H7	3.7223	2.1495	2.7976	1.0997	2.5160	2.5993		3.7980	1.7822	3.1537	1.7837
H8	2.9129	2.1726	1.0957	3.4954	2.4934	1.7822	3.7980		4.3276	1.7819	3.7997
H9	2.9129	2.1726	3.4954	1.0957	2.4934	3.7980	1.7822	4.3276		3.7997	1.7819
H10	2.9567	2.1660	1.0974	2.7981	3.0761	1.7837	3.1537	1.7819	3.7997		2.6025
H11	2.9567	2.1660	2.7981	1.0974	3.0761	3.1537	1.7837	3.7997	1.7819	2.6025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.938	Cl1	C2	C4	108.938
Cl1	C3	H5	55.893	C2	C3	H6	109.170
C2	C3	H8	111.229	C2	C3	H10	110.601
C2	C4	H7	109.170	C2	C4	H9	111.229
C2	C4	H11	110.601	C3	C2	C4	113.647
C3	C2	H5	110.526	C4	C2	H5	110.526
H6	C3	H8	108.539	H6	C3	H10	108.553
H7	C4	H9	108.539	H7	C4	H11	108.553
H8	C3	H10	108.686	H9	C4	H11	108.686

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

using model chemistry: B2PLYP/daug-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	-0.025
2	C	-0.427
3	C	1.366
4	C	1.366
5	H	-0.828
6	H	-0.271
7	H	-0.271
8	H	-0.281
9	H	-0.281
10	H	-0.174
11	H	-0.174

	x	y	z	Total
	1.807	-1.484	0.000	2.338
CHELPG
AIM
ESP

	x	y	z
x	8.127	-1.123	-0.001
y	-1.123	8.321	0.001
z	-0.001	0.001	8.101

<r²>	121.346
(<r²>)^1/2	11.016

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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