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	hartrees
Energy at 0K	-317.178862
Energy at 298.15K
HF Energy	-316.087144
Nuclear repulsion energy	189.200687

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	3175	3015	22.61	44.08	0.69	0.81
2	A	3128	2970	2.39	228.92	0.01	0.03
3	A	3108	2951	5.08	80.47	0.18	0.30
4	A	1550	1472	0.64	9.30	0.73	0.85
5	A	1480	1405	9.36	5.27	0.71	0.83
6	A	1463	1389	6.64	1.30	0.05	0.10
7	A	1345	1277	0.85	13.13	0.68	0.81
8	A	1268	1204	0.74	5.07	0.60	0.75
9	A	1155	1096	23.07	1.76	0.74	0.85
10	A	1038	985	39.55	3.69	0.73	0.85
11	A	905	859	0.03	9.20	0.08	0.14
12	A	544	516	3.21	0.56	0.64	0.78
13	A	251	239	3.89	0.24	0.25	0.40
14	A	90	86	3.68	0.06	0.73	0.84
15	B	3176	3015	20.27	31.79	0.75	0.86
16	B	3152	2992	20.15	64.15	0.75	0.86
17	B	3126	2967	48.77	41.10	0.75	0.86
18	B	1550	1471	4.27	0.05	0.75	0.86
19	B	1441	1368	12.54	0.23	0.75	0.86
20	B	1414	1342	1.23	0.52	0.75	0.86
21	B	1290	1225	8.05	0.67	0.75	0.86
22	B	1148	1090	8.70	0.83	0.75	0.86
23	B	1122	1065	104.12	3.04	0.75	0.86
24	B	986	936	22.30	2.55	0.75	0.86
25	B	798	758	2.09	0.69	0.75	0.86
26	B	429	408	7.23	0.32	0.75	0.86
27	B	198	188	10.18	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.968
C2	0.000	1.248	0.129
C3	0.000	-1.248	0.129
F4	1.176	1.307	-0.606
F5	-1.176	-1.307	-0.606
H6	0.879	-0.001	1.607
H7	-0.879	0.001	1.607
H8	-0.828	1.244	-0.571
H9	-0.050	2.138	0.746
H10	0.828	-1.244	-0.571
H11	0.050	-2.138	0.746

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5036	1.5036	2.3598	2.3598	1.0866	1.0866	2.1448	2.1500	2.1448	2.1500
C2	1.5036		2.4955	1.3880	2.9068	2.1255	2.1241	1.0840	1.0841	2.7171	3.4417
C3	1.5036	2.4955		2.9068	1.3880	2.1241	2.1255	2.7171	3.4417	1.0840	1.0841
F4	2.3598	1.3880	2.9068		3.5163	2.5883	3.2902	2.0052	2.0051	2.5746	3.8681
F5	2.3598	2.9068	1.3880	3.5163		3.2902	2.5883	2.5746	3.8681	2.0052	2.0051
H6	1.0866	2.1255	2.1241	2.5883	3.2902		1.7571	3.0343	2.4860	2.5082	2.4484
H7	1.0866	2.1241	2.1255	3.2902	2.5883	1.7571		2.5082	2.4484	3.0343	2.4860
H8	2.1448	1.0840	2.7171	2.0052	2.5746	3.0343	2.5082		1.7715	2.9883	3.7336
H9	2.1500	1.0841	3.4417	2.0051	3.8681	2.4860	2.4484	1.7715		3.7336	4.2769
H10	2.1448	2.7171	1.0840	2.5746	2.0052	2.5082	3.0343	2.9883	3.7336		1.7715
H11	2.1500	3.4417	1.0841	3.8681	2.0051	2.4484	2.4860	3.7336	4.2769	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.322	C1	C2	H8	110.925
C1	C2	H9	111.337	C1	C3	F5	109.322
C1	C3	H10	110.925	C1	C3	H11	111.337
C2	C1	C3	112.162	C2	C1	H6	109.227
C2	C1	H7	109.114	C3	C1	H6	109.114
C3	C1	H7	109.227	F4	C2	H8	107.787
F4	C2	H9	107.769	F5	C3	H10	107.787
F5	C3	H11	107.769	H6	C1	H7	107.903
H8	C2	H9	109.582	H10	C3	H11	109.582

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

using model chemistry: MP2=FULL/cc-pVTZ

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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