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	hartrees
Energy at 0K	-317.734762
Energy at 298.15K
HF Energy	-317.734762
Nuclear repulsion energy	187.179709

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	3096	2993	32.45	46.30	0.71	0.83
2	A	3049	2947	3.55	268.18	0.01	0.02
3	A	3030	2929	6.41	75.22	0.25	0.39
4	A	1517	1466	0.53	10.46	0.72	0.84
5	A	1459	1410	7.05	5.67	0.75	0.85
6	A	1434	1386	7.68	1.56	0.16	0.27
7	A	1314	1270	0.64	13.89	0.67	0.80
8	A	1243	1201	0.89	5.82	0.67	0.80
9	A	1124	1086	16.15	1.73	0.71	0.83
10	A	997	963	50.33	4.06	0.75	0.86
11	A	867	838	0.03	9.16	0.10	0.17
12	A	532	514	3.31	0.62	0.67	0.81
13	A	246	237	3.88	0.31	0.27	0.42
14	A	86	84	3.86	0.05	0.70	0.83
15	B	3097	2993	27.49	38.96	0.75	0.86
16	B	3070	2967	29.84	75.04	0.75	0.86
17	B	3044	2942	53.28	46.78	0.75	0.86
18	B	1516	1465	4.38	0.07	0.75	0.86
19	B	1409	1362	10.04	0.63	0.75	0.86
20	B	1396	1349	0.98	0.37	0.75	0.86
21	B	1257	1215	5.99	1.05	0.75	0.86
22	B	1117	1080	15.51	0.53	0.75	0.86
23	B	1072	1036	100.22	2.84	0.75	0.86
24	B	961	929	34.44	2.90	0.75	0.86
25	B	785	758	3.58	0.97	0.75	0.86
26	B	417	403	7.93	0.35	0.75	0.86
27	B	177	171	9.54	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.960
C2	0.000	1.265	0.127
C3	0.000	-1.265	0.127
F4	1.190	1.351	-0.602
F5	-1.190	-1.351	-0.602
H6	0.881	-0.005	1.608
H7	-0.881	0.005	1.608
H8	-0.823	1.270	-0.588
H9	-0.062	2.154	0.757
H10	0.823	-1.270	-0.588
H11	0.062	-2.154	0.757

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5151	1.5151	2.3837	2.3837	1.0931	1.0931	2.1648	2.1643	2.1648	2.1643
C2	1.5151		2.5307	1.3985	2.9650	2.1407	2.1346	1.0904	1.0908	2.7595	3.4773
C3	1.5151	2.5307		2.9650	1.3985	2.1346	2.1407	2.7595	3.4773	1.0904	1.0908
F4	2.3837	1.3985	2.9650		3.6003	2.6113	3.3141	2.0154	2.0152	2.6457	3.9243
F5	2.3837	2.9650	1.3985	3.6003		3.3141	2.6113	2.6457	3.9243	2.0154	2.0152
H6	1.0931	2.1407	2.1346	2.6113	3.3141		1.7611	3.0577	2.5049	2.5344	2.4517
H7	1.0931	2.1346	2.1407	3.3141	2.6113	1.7611		2.5344	2.4517	3.0577	2.5049
H8	2.1648	1.0904	2.7595	2.0154	2.6457	3.0577	2.5344		1.7802	3.0266	3.7832
H9	2.1643	1.0908	3.4773	2.0152	3.9243	2.5049	2.4517	1.7802		3.7832	4.3095
H10	2.1648	2.7595	1.0904	2.6457	2.0154	2.5344	3.0577	3.0266	3.7832		1.7802
H11	2.1643	3.4773	1.0908	3.9243	2.0152	2.4517	2.5049	3.7832	4.3095	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.736	C1	C2	H8	111.335
C1	C2	H9	111.271	C1	C3	F5	109.736
C1	C3	H10	111.335	C1	C3	H11	111.271
C2	C1	C3	113.269	C2	C1	H6	109.256
C2	C1	H7	108.779	C3	C1	H6	108.779
C3	C1	H7	109.256	F4	C2	H8	107.493
F4	C2	H9	107.457	F5	C3	H10	107.493
F5	C3	H11	107.457	H6	C1	H7	107.332
H8	C2	H9	109.401	H10	C3	H11	109.401

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.189
2	C	0.120
3	C	0.120
4	F	-0.259
5	F	-0.259
6	H	0.092
7	H	0.092
8	H	0.068
9	H	0.073
10	H	0.068
11	H	0.073

	x	y	z
x	5.417	-0.004	0.000
y	-0.004	6.100	0.000
z	0.000	0.000	5.468

<r²>	131.264
(<r²>)^1/2	11.457

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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