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	hartrees
Energy at 0K	-578.414583
Energy at 298.15K	-578.422330
HF Energy	-578.241472
Nuclear repulsion energy	165.496844

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'	3185	3023	26.88	55.33	0.56	0.72
2	A'	3165	3004	36.44	94.44	0.74	0.85
3	A'	3137	2978	2.98	125.19	0.45	0.62
4	A'	3088	2931	19.30	210.53	0.02	0.04
5	A'	1556	1477	7.33	2.54	0.70	0.82
6	A'	1542	1464	6.47	25.77	0.75	0.85
7	A'	1467	1393	4.99	3.06	0.58	0.74
8	A'	1333	1265	40.22	8.05	0.74	0.85
9	A'	1218	1157	14.95	1.29	0.69	0.82
10	A'	1113	1056	14.65	5.68	0.53	0.69
11	A'	914	868	10.33	8.63	0.65	0.79
12	A'	636	604	31.02	16.70	0.28	0.44
13	A'	429	407	2.21	1.43	0.18	0.31
14	A'	343	326	1.72	1.11	0.56	0.71
15	A'	279	265	0.16	0.05	0.68	0.81
16	A"	3181	3020	12.42	40.02	0.75	0.86
17	A"	3158	2997	2.66	12.86	0.75	0.86
18	A"	3083	2926	11.39	1.82	0.75	0.86
19	A"	1536	1458	0.59	23.85	0.75	0.86
20	A"	1530	1452	1.99	8.35	0.75	0.86
21	A"	1453	1379	9.10	5.01	0.75	0.86
22	A"	1396	1325	1.85	3.55	0.75	0.86
23	A"	1175	1115	2.58	4.58	0.75	0.86
24	A"	976	927	0.04	2.95	0.75	0.86
25	A"	965	916	1.44	0.23	0.75	0.86
26	A"	327	311	1.84	1.43	0.75	0.86
27	A"	251	238	0.05	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.891	1.023	0.000
C2	0.570	-0.070	0.000
C3	0.570	-0.906	1.270
C4	0.570	-0.906	-1.270
H5	1.420	0.615	0.000
H6	1.471	-1.528	1.294
H7	1.471	-1.528	-1.294
H8	0.562	-0.274	2.160
H9	0.562	-0.274	-2.160
H10	-0.304	-1.560	1.301
H11	-0.304	-1.560	-1.301

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8244	2.7327	2.7327	2.3467	3.7096	3.7096	2.9083	2.9083	2.9511	2.9511
C2	1.8244		1.5205	1.5205	1.0913	2.1480	2.1480	2.1696	2.1696	2.1630	2.1630
C3	2.7327	1.5205		2.5401	2.1557	1.0949	2.7884	1.0915	3.4878	1.0928	2.7934
C4	2.7327	1.5205	2.5401		2.1557	2.7884	1.0949	3.4878	1.0915	2.7934	1.0928
H5	2.3467	1.0913	2.1557	2.1557		2.5042	2.5042	2.4882	2.4882	3.0653	3.0653
H6	3.7096	2.1480	1.0949	2.7884	2.5042		2.5889	1.7743	3.7858	1.7752	3.1444
H7	3.7096	2.1480	2.7884	1.0949	2.5042	2.5889		3.7858	1.7743	3.1444	1.7752
H8	2.9083	2.1696	1.0915	3.4878	2.4882	1.7743	3.7858		4.3200	1.7730	3.7926
H9	2.9083	2.1696	3.4878	1.0915	2.4882	3.7858	1.7743	4.3200		3.7926	1.7730
H10	2.9511	2.1630	1.0928	2.7934	3.0653	1.7752	3.1444	1.7730	3.7926		2.6019
H11	2.9511	2.1630	2.7934	1.0928	3.0653	3.1444	1.7752	3.7926	1.7730	2.6019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.228	Cl1	C2	C4	109.228
Cl1	C3	H5	55.886	C2	C3	H6	109.347
C2	C3	H8	111.268	C2	C3	H10	110.661
C2	C4	H7	109.347	C2	C4	H9	111.268
C2	C4	H11	110.661	C3	C2	C4	113.293
C3	C2	H5	110.171	C4	C2	H5	110.171
H6	C3	H8	108.487	H6	C3	H10	108.476
H7	C4	H9	108.487	H7	C4	H11	108.476
H8	C3	H10	108.530	H9	C4	H11	108.530

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

using model chemistry: B2PLYP/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	-0.104
2	C	-0.203
3	C	-0.448
4	C	-0.448
5	H	0.192
6	H	0.159
7	H	0.159
8	H	0.175
9	H	0.175
10	H	0.171
11	H	0.171

	x	y	z	Total
	1.770	-1.482	0.000	2.309
CHELPG
AIM
ESP

	x	y	z
x	6.383	-1.190	0.000
y	-1.190	6.330	0.001
z	0.000	0.001	5.825

<r²>	120.324
(<r²>)^1/2	10.969

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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