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	hartrees
Energy at 0K	-578.385258
Energy at 298.15K	-578.392832
HF Energy	-578.385258
Nuclear repulsion energy	164.340566

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'	3080	3062	17.41	75.60	0.58	0.74
2	A'	3057	3039	29.59	119.95	0.74	0.85
3	A'	3012	2994	6.13	141.24	0.36	0.53
4	A'	2974	2956	19.39	290.35	0.01	0.03
5	A'	1428	1420	5.71	3.16	0.75	0.86
6	A'	1412	1403	8.47	18.11	0.74	0.85
7	A'	1347	1339	4.97	2.79	0.58	0.73
8	A'	1217	1210	28.98	6.96	0.74	0.85
9	A'	1134	1127	21.18	1.72	0.70	0.82
10	A'	1030	1024	15.26	4.81	0.51	0.67
11	A'	880	875	10.12	6.31	0.60	0.75
12	A'	600	597	28.88	13.66	0.26	0.41
13	A'	409	407	2.45	1.40	0.22	0.36
14	A'	327	325	2.30	1.68	0.62	0.76
15	A'	266	265	0.20	0.08	0.69	0.82
16	A"	3077	3060	10.16	50.47	0.75	0.86
17	A"	3052	3034	1.66	17.89	0.75	0.86
18	A"	2970	2952	12.06	4.28	0.75	0.86
19	A"	1405	1397	0.30	19.58	0.75	0.86
20	A"	1399	1391	0.84	7.82	0.75	0.86
21	A"	1338	1330	13.74	3.79	0.75	0.86
22	A"	1298	1291	1.63	1.91	0.75	0.86
23	A"	1125	1118	3.98	3.33	0.75	0.86
24	A"	914	909	0.15	1.13	0.75	0.86
25	A"	901	896	1.26	0.16	0.75	0.86
26	A"	313	311	2.14	1.91	0.75	0.86
27	A"	239	237	0.05	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.899	1.027	0.000
C2	0.576	-0.075	0.000
C3	0.576	-0.907	1.275
C4	0.576	-0.907	-1.275
H5	1.430	0.632	0.000
H6	1.492	-1.535	1.308
H7	1.492	-1.535	-1.308
H8	0.562	-0.265	2.177
H9	0.562	-0.265	-2.177
H10	-0.306	-1.578	1.309
H11	-0.306	-1.578	-1.309

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8417	2.7465	2.7465	2.3624	3.7404	3.7404	2.9230	2.9230	2.9752	2.9752
C2	1.8417		1.5225	1.5225	1.1087	2.1631	2.1631	2.1850	2.1850	2.1793	2.1793
C3	2.7465	1.5225		2.5505	2.1733	1.1107	2.8118	1.1066	3.5111	1.1087	2.8117
C4	2.7465	1.5225	2.5505		2.1733	2.8118	1.1107	3.5111	1.1066	2.8117	1.1087
H5	2.3624	1.1087	2.1733	2.1733		2.5315	2.5315	2.5091	2.5091	3.1000	3.1000
H6	3.7404	2.1631	1.1107	2.8118	2.5315		2.6161	1.7972	3.8235	1.7981	3.1752
H7	3.7404	2.1631	2.8118	1.1107	2.5315	2.6161		3.8235	1.7972	3.1752	1.7981
H8	2.9230	2.1850	1.1066	3.5111	2.5091	1.7972	3.8235		4.3534	1.7972	3.8244
H9	2.9230	2.1850	3.5111	1.1066	2.5091	3.8235	1.7972	4.3534		3.8244	1.7972
H10	2.9752	2.1793	1.1087	2.8117	3.1000	1.7981	3.1752	1.7972	3.8244		2.6178
H11	2.9752	2.1793	2.8117	1.1087	3.1000	3.1752	1.7981	3.8244	1.7972	2.6178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.083	Cl1	C2	C4	109.083
Cl1	C3	H5	55.943	C2	C3	H6	109.475
C2	C3	H8	111.442	C2	C3	H10	110.862
C2	C4	H7	109.475	C2	C4	H9	111.442
C2	C4	H11	110.862	C3	C2	C4	113.778
C3	C2	H5	110.394	C4	C2	H5	110.394
H6	C3	H8	108.293	H6	C3	H10	108.231
H7	C4	H9	108.293	H7	C4	H11	108.231
H8	C3	H10	108.445	H9	C4	H11	108.445

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

using model chemistry: PBEPBEultrafine/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	-0.134
2	C	-0.208
3	C	0.006
4	C	0.006
5	H	0.068
6	H	0.039
7	H	0.039
8	H	0.046
9	H	0.046
10	H	0.046
11	H	0.046

	x	y	z	Total
	1.643	-1.380	0.000	2.145
CHELPG
AIM
ESP

	x	y	z
x	6.856	-1.267	0.000
y	-1.267	6.931	0.000
z	0.000	0.000	6.650

<r²>	121.482
(<r²>)^1/2	11.022

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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