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	hartrees
Energy at 0K	-317.741954
Energy at 298.15K
HF Energy	-317.741954
Nuclear repulsion energy	186.789508

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	3100	2999	26.39	41.62	0.71	0.83
2	A	3052	2953	4.20	286.45	0.01	0.03
3	A	3029	2931	6.36	89.22	0.16	0.28
4	A	1513	1464	0.48	7.87	0.71	0.83
5	A	1457	1410	7.93	4.27	0.75	0.86
6	A	1426	1380	7.13	0.75	0.11	0.19
7	A	1312	1269	0.94	10.25	0.62	0.77
8	A	1239	1199	0.83	3.77	0.60	0.75
9	A	1118	1082	14.75	1.30	0.74	0.85
10	A	986	954	55.86	4.54	0.65	0.79
11	A	864	836	0.19	11.04	0.06	0.12
12	A	528	511	3.16	0.60	0.66	0.80
13	A	243	235	4.41	0.41	0.17	0.30
14	A	83	81	4.32	0.10	0.72	0.84
15	B	3100	2999	21.56	40.61	0.75	0.86
16	B	3069	2970	32.41	61.49	0.75	0.86
17	B	3047	2948	43.52	44.58	0.75	0.86
18	B	1511	1462	5.42	0.19	0.75	0.86
19	B	1405	1360	8.66	0.14	0.75	0.86
20	B	1392	1347	2.42	0.34	0.75	0.86
21	B	1253	1212	5.54	0.58	0.75	0.86
22	B	1115	1078	12.45	0.73	0.75	0.86
23	B	1063	1028	107.01	2.79	0.75	0.86
24	B	954	923	44.86	2.85	0.75	0.86
25	B	781	756	3.99	0.99	0.75	0.86
26	B	415	401	8.42	0.28	0.75	0.86
27	B	171	165	9.73	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.955
C2	0.000	1.268	0.127
C3	0.000	-1.268	0.127
F4	1.197	1.361	-0.599
F5	-1.197	-1.361	-0.599
H6	0.880	-0.007	1.603
H7	-0.880	0.007	1.603
H8	-0.817	1.277	-0.595
H9	-0.063	2.154	0.759
H10	0.817	-1.277	-0.595
H11	0.063	-2.154	0.759

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5147	1.5147	2.3879	2.3879	1.0930	1.0930	2.1687	2.1641	2.1687	2.1641
C2	1.5147		2.5358	1.4028	2.9787	2.1401	2.1323	1.0900	1.0904	2.7689	3.4806
C3	1.5147	2.5358		2.9787	1.4028	2.1323	2.1401	2.7689	3.4806	1.0900	1.0904
F4	2.3879	1.4028	2.9787		3.6254	2.6121	3.3167	2.0152	2.0149	2.6661	3.9355
F5	2.3879	2.9787	1.4028	3.6254		3.3167	2.6121	2.6661	3.9355	2.0152	2.0149
H6	1.0930	2.1401	2.1323	2.6121	3.3167		1.7603	3.0598	2.5046	2.5405	2.4482
H7	1.0930	2.1323	2.1401	3.3167	2.6121	1.7603		2.5405	2.4482	3.0598	2.5046
H8	2.1687	1.0900	2.7689	2.0152	2.6661	3.0598	2.5405		1.7803	3.0323	3.7926
H9	2.1641	1.0904	3.4806	2.0149	3.9355	2.5046	2.4482	1.7803		3.7926	4.3103
H10	2.1687	2.7689	1.0900	2.6661	2.0152	2.5405	3.0598	3.0323	3.7926		1.7803
H11	2.1641	3.4806	1.0904	3.9355	2.0149	2.4482	2.5046	3.7926	4.3103	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.807	C1	C2	H8	111.697
C1	C2	H9	111.303	C1	C3	F5	109.807
C1	C3	H10	111.697	C1	C3	H11	111.303
C2	C1	C3	113.660	C2	C1	H6	109.237
C2	C1	H7	108.624	C3	C1	H6	108.624
C3	C1	H7	109.237	F4	C2	H8	107.211
F4	C2	H9	107.167	F5	C3	H10	107.211
F5	C3	H11	107.167	H6	C1	H7	107.267
H8	C2	H9	109.471	H10	C3	H11	109.471

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

using model chemistry: B3LYPultrafine/aug-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	-0.248
2	C	-0.043
3	C	-0.043
4	F	-0.467
5	F	-0.467
6	H	0.184
7	H	0.184
8	H	0.249
9	H	0.201
10	H	0.249
11	H	0.201

	x	y	z
x	5.967	0.062	0.000
y	0.062	6.601	0.000
z	0.000	0.000	5.950

<r²>	132.280
(<r²>)^1/2	11.501

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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