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	hartrees
Energy at 0K	-578.780696
Energy at 298.15K	-578.788367
HF Energy	-578.780696
Nuclear repulsion energy	166.970558

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'	3160	3160	21.46	61.32	0.49	0.66
2	A'	3140	3140	34.76	93.10	0.73	0.84
3	A'	3108	3108	1.59	128.00	0.41	0.59
4	A'	3062	3062	20.41	314.11	0.01	0.02
5	A'	1504	1504	7.28	1.30	0.75	0.86
6	A'	1490	1490	9.73	9.70	0.74	0.85
7	A'	1416	1416	6.84	0.60	0.73	0.84
8	A'	1286	1286	28.04	5.21	0.72	0.83
9	A'	1186	1186	15.92	1.19	0.51	0.67
10	A'	1079	1079	14.47	3.64	0.39	0.56
11	A'	909	909	9.78	7.00	0.49	0.66
12	A'	639	639	27.07	13.80	0.24	0.39
13	A'	413	413	1.84	1.05	0.13	0.22
14	A'	329	329	1.37	1.12	0.62	0.77
15	A'	266	266	0.14	0.05	0.73	0.85
16	A"	3156	3156	12.55	40.59	0.75	0.86
17	A"	3133	3133	1.28	13.31	0.75	0.86
18	A"	3059	3059	12.35	3.45	0.75	0.86
19	A"	1484	1484	0.32	10.01	0.75	0.86
20	A"	1478	1478	2.35	3.78	0.75	0.86
21	A"	1403	1403	12.85	0.38	0.75	0.86
22	A"	1359	1359	0.73	2.53	0.75	0.86
23	A"	1160	1160	2.66	2.75	0.75	0.86
24	A"	954	954	0.07	1.15	0.75	0.86
25	A"	936	936	1.16	0.11	0.75	0.86
26	A"	317	317	1.69	1.27	0.75	0.86
27	A"	240	240	0.02	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.882	1.010	0.000
C2	0.565	-0.065	0.000
C3	0.565	-0.895	1.260
C4	0.565	-0.895	-1.260
H5	1.408	0.620	0.000
H6	1.460	-1.516	1.288
H7	1.460	-1.516	-1.288
H8	0.553	-0.267	2.146
H9	0.553	-0.267	-2.146
H10	-0.306	-1.546	1.288
H11	-0.306	-1.546	-1.288

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8026	2.7039	2.7039	2.3226	3.6777	3.6777	2.8799	2.8799	2.9197	2.9197
C2	1.8026		1.5089	1.5089	1.0866	2.1369	2.1369	2.1555	2.1555	2.1471	2.1471
C3	2.7039	1.5089		2.5206	2.1437	1.0898	2.7718	1.0862	3.4639	1.0879	2.7704
C4	2.7039	1.5089	2.5206		2.1437	2.7718	1.0898	3.4639	1.0862	2.7704	1.0879
H5	2.3226	1.0866	2.1437	2.1437		2.4955	2.4955	2.4744	2.4744	3.0479	3.0479
H6	3.6777	2.1369	1.0898	2.7718	2.4955		2.5767	1.7664	3.7656	1.7663	3.1234
H7	3.6777	2.1369	2.7718	1.0898	2.4955	2.5767		3.7656	1.7664	3.1234	1.7663
H8	2.8799	2.1555	1.0862	3.4639	2.4744	1.7664	3.7656		4.2921	1.7643	3.7638
H9	2.8799	2.1555	3.4639	1.0862	2.4744	3.7656	1.7664	4.2921		3.7638	1.7643
H10	2.9197	2.1471	1.0879	2.7704	3.0479	1.7663	3.1234	1.7643	3.7638		2.5754
H11	2.9197	2.1471	2.7704	1.0879	3.0479	3.1234	1.7663	3.7638	1.7643	2.5754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.155	Cl1	C2	C4	109.155
Cl1	C3	H5	55.823	C2	C3	H6	109.572
C2	C3	H8	111.276	C2	C3	H10	110.495
C2	C4	H7	109.572	C2	C4	H9	111.276
C2	C4	H11	110.495	C3	C2	C4	113.281
C3	C2	H5	110.298	C4	C2	H5	110.298
H6	C3	H8	108.536	H6	C3	H10	108.403
H7	C4	H9	108.536	H7	C4	H11	108.403
H8	C3	H10	108.488	H9	C4	H11	108.488

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

using model chemistry: B1B95/Def2TZVPP

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	-0.180
2	C	0.024
3	C	-0.278
4	C	-0.278
5	H	0.106
6	H	0.088
7	H	0.088
8	H	0.111
9	H	0.111
10	H	0.104
11	H	0.104

	x	y	z	Total
	1.659	-1.369	0.000	2.151
CHELPG
AIM
ESP

	x	y	z
x	7.396	-1.128	0.000
y	-1.128	7.542	0.000
z	0.000	0.000	7.300

<r²>	118.395
(<r²>)^1/2	10.881

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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