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	hartrees
Energy at 0K	-578.505204
Energy at 298.15K	-578.512952
HF Energy	-578.307277
Nuclear repulsion energy	165.555965

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'	3159	3015	27.82	53.93	0.42	0.59
2	A'	3138	2995	36.14	85.35	0.72	0.84
3	A'	3117	2975	0.63	150.35	0.47	0.64
4	A'	3062	2923	21.94	298.58	0.02	0.03
5	A'	1522	1453	7.97	1.27	0.72	0.84
6	A'	1511	1442	8.10	13.26	0.73	0.85
7	A'	1445	1379	6.07	0.86	0.70	0.83
8	A'	1311	1251	36.10	7.34	0.74	0.85
9	A'	1205	1150	16.27	0.96	0.63	0.77
10	A'	1097	1047	12.69	4.93	0.44	0.61
11	A'	905	864	11.09	8.36	0.59	0.75
12	A'	627	598	30.57	17.15	0.30	0.46
13	A'	427	407	2.34	1.36	0.15	0.26
14	A'	341	325	1.55	1.49	0.65	0.79
15	A'	279	267	0.15	0.06	0.70	0.82
16	A"	3154	3010	13.83	41.56	0.75	0.86
17	A"	3129	2987	2.32	12.83	0.75	0.86
18	A"	3058	2918	11.57	2.95	0.75	0.86
19	A"	1502	1434	0.28	13.99	0.75	0.86
20	A"	1497	1429	2.14	3.93	0.75	0.86
21	A"	1428	1363	10.74	0.66	0.75	0.86
22	A"	1377	1314	1.70	3.32	0.75	0.86
23	A"	1162	1109	2.86	3.60	0.75	0.86
24	A"	966	922	0.38	1.99	0.75	0.86
25	A"	957	914	0.69	0.14	0.75	0.86
26	A"	325	310	1.86	1.47	0.75	0.86
27	A"	245	233	0.02	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.898	1.020	0.000
C2	0.575	-0.072	0.000
C3	0.575	-0.903	1.267
C4	0.575	-0.903	-1.267
H5	1.416	0.618	0.000
H6	1.474	-1.523	1.293
H7	1.474	-1.523	-1.293
H8	0.567	-0.272	2.154
H9	0.567	-0.272	-2.154
H10	-0.297	-1.556	1.299
H11	-0.297	-1.556	-1.299

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8334	2.7337	2.7337	2.3483	3.7098	3.7098	2.9077	2.9077	2.9471	2.9471
C2	1.8334		1.5155	1.5155	1.0875	2.1413	2.1413	2.1635	2.1635	2.1566	2.1566
C3	2.7337	1.5155		2.5346	2.1508	1.0921	2.7831	1.0882	3.4792	1.0898	2.7882
C4	2.7337	1.5155	2.5346		2.1508	2.7831	1.0921	3.4792	1.0882	2.7882	1.0898
H5	2.3483	1.0875	2.1508	2.1508		2.5019	2.5019	2.4809	2.4809	3.0573	3.0573
H6	3.7098	2.1413	1.0921	2.7831	2.5019		2.5855	1.7691	3.7775	1.7705	3.1390
H7	3.7098	2.1413	2.7831	1.0921	2.5019	2.5855		3.7775	1.7691	3.1390	1.7705
H8	2.9077	2.1635	1.0882	3.4792	2.4809	1.7691	3.7775		4.3084	1.7674	3.7841
H9	2.9077	2.1635	3.4792	1.0882	2.4809	3.7775	1.7691	4.3084		3.7841	1.7674
H10	2.9471	2.1566	1.0898	2.7882	3.0573	1.7705	3.1390	1.7674	3.7841		2.5985
H11	2.9471	2.1566	2.7882	1.0898	3.0573	3.1390	1.7705	3.7841	1.7674	2.5985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.063	Cl1	C2	C4	109.063
Cl1	C3	H5	55.947	C2	C3	H6	109.333
C2	C3	H8	111.331	C2	C3	H10	110.677
C2	C4	H7	109.333	C2	C4	H9	111.331
C2	C4	H11	110.677	C3	C2	C4	113.488
C3	C2	H5	110.353	C4	C2	H5	110.353
H6	C3	H8	108.466	H6	C3	H10	108.479
H7	C4	H9	108.466	H7	C4	H11	108.479
H8	C3	H10	108.482	H9	C4	H11	108.482

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

using model chemistry: B2PLYP/TZVP

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	-0.165
2	C	-0.039
3	C	-0.323
4	C	-0.323
5	H	0.143
6	H	0.105
7	H	0.105
8	H	0.131
9	H	0.131
10	H	0.117
11	H	0.117

	x	y	z	Total
	1.761	-1.441	0.000	2.275
CHELPG
AIM
ESP

	x	y	z
x	7.173	-1.204	0.001
y	-1.204	7.179	-0.000
z	0.001	-0.000	6.792

<r²>	120.564
(<r²>)^1/2	10.980

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

using model chemistry: B2PLYP/TZVP

States and conformations

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