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	hartrees
Energy at 0K	-316.800820
Energy at 298.15K
HF Energy	-315.986323
Nuclear repulsion energy	187.368927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3031	23.92
2	A	3152	2970	4.28
3	A	3119	2939	9.21
4	A	1570	1479	0.18
5	A	1513	1426	8.26
6	A	1473	1388	12.46
7	A	1340	1263	0.34
8	A	1266	1193	0.95
9	A	1152	1086	22.32
10	A	1031	972	45.69
11	A	899	847	0.52
12	A	546	515	4.19
13	A	249	235	5.11
14	A	84	79	5.03
15	B	3216	3030	22.38
16	B	3174	2991	24.83
17	B	3149	2967	50.37
18	B	1569	1478	2.30
19	B	1463	1379	13.43
20	B	1429	1347	9.05
21	B	1281	1207	6.51
22	B	1158	1091	9.30
23	B	1118	1054	110.10
24	B	985	928	33.19
25	B	804	758	4.13
26	B	423	399	9.23
27	B	188	177	12.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.975
C2	0.000	1.263	0.136
C3	0.000	-1.263	0.136
F4	1.188	1.314	-0.617
F5	-1.188	-1.314	-0.617
H6	0.883	-0.003	1.619
H7	-0.883	0.003	1.619
H8	-0.828	1.281	-0.570
H9	-0.024	2.157	0.758
H10	0.828	-1.281	-0.570
H11	0.024	-2.157	0.758

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5156	1.5156	2.3813	2.3813	1.0928	1.0928	2.1709	2.1680	2.1709	2.1680
C2	1.5156		2.5252	1.4072	2.9356	2.1401	2.1360	1.0888	1.0896	2.7665	3.4757
C3	1.5156	2.5252		2.9356	1.4072	2.1360	2.1401	2.7665	3.4757	1.0888	1.0896
F4	2.3813	1.4072	2.9356		3.5428	2.6129	3.3170	2.0167	2.0168	2.6202	3.9109
F5	2.3813	2.9356	1.4072	3.5428		3.3170	2.6129	2.6202	3.9109	2.0167	2.0168
H6	1.0928	2.1401	2.1360	2.6129	3.3170		1.7657	3.0608	2.4961	2.5349	2.4732
H7	1.0928	2.1360	2.1401	3.3170	2.6129	1.7657		2.5349	2.4732	3.0608	2.4961
H8	2.1709	1.0888	2.7665	2.0167	2.6202	3.0608	2.5349		1.7831	3.0505	3.7826
H9	2.1680	1.0896	3.4757	2.0168	3.9109	2.4961	2.4732	1.7831		3.7826	4.3143
H10	2.1709	2.7665	1.0888	2.6202	2.0167	2.5349	3.0608	3.0505	3.7826		1.7831
H11	2.1680	3.4757	1.0896	3.9109	2.0168	2.4732	2.4961	3.7826	4.3143	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.065	C1	C2	H8	111.890
C1	C2	H9	111.604	C1	C3	F5	109.065
C1	C3	H10	111.890	C1	C3	H11	111.604
C2	C1	C3	112.828	C2	C1	H6	109.189
C2	C1	H7	108.866	C3	C1	H6	108.866
C3	C1	H7	109.189	F4	C2	H8	107.109
F4	C2	H9	107.068	F5	C3	H10	107.109
F5	C3	H11	107.068	H6	C1	H7	107.777
H8	C2	H9	109.882	H10	C3	H11	109.882

All results from a given calculation for CH₂FCH₂CH₂F (1,3-difluoropropane)

using model chemistry: CCD/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for CH2FCH2CH2F (1,3-difluoropropane)

using model chemistry: CCD/6-31+G**

States and conformations

All results from a given calculation for CH₂FCH₂CH₂F (1,3-difluoropropane)