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	hartrees
Energy at 0K	-317.528299
Energy at 298.15K
HF Energy	-317.528299
Nuclear repulsion energy	187.848465

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	3131	2982	34.60	57.69	0.70	0.82
2	A	3071	2926	4.92	273.13	0.00	0.01
3	A	3060	2915	5.01	38.04	0.75	0.86
4	A	1493	1423	0.68	14.09	0.74	0.85
5	A	1443	1374	17.86	7.73	0.64	0.78
6	A	1434	1366	3.71	2.91	0.59	0.74
7	A	1313	1251	0.52	20.44	0.70	0.82
8	A	1243	1184	0.67	8.00	0.69	0.82
9	A	1130	1077	27.65	1.85	0.71	0.83
10	A	1022	974	41.57	4.63	0.75	0.86
11	A	890	848	0.11	9.14	0.13	0.23
12	A	537	512	3.64	0.66	0.69	0.81
13	A	245	233	3.51	0.24	0.29	0.46
14	A	88	84	3.51	0.02	0.47	0.64
15	B	3133	2984	33.04	26.32	0.75	0.86
16	B	3116	2968	15.91	107.72	0.75	0.86
17	B	3066	2921	68.82	43.07	0.75	0.86
18	B	1498	1427	4.02	0.02	0.75	0.86
19	B	1423	1356	13.26	0.78	0.75	0.86
20	B	1384	1319	4.41	0.83	0.75	0.86
21	B	1259	1199	7.42	0.90	0.75	0.86
22	B	1127	1074	11.18	1.19	0.75	0.86
23	B	1107	1055	108.74	3.34	0.75	0.86
24	B	975	928	25.24	3.20	0.75	0.86
25	B	784	747	2.44	0.86	0.75	0.86
26	B	420	400	7.34	0.33	0.75	0.86
27	B	184	175	10.38	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.976
C2	0.000	1.260	0.134
C3	0.000	-1.260	0.134
F4	1.168	1.319	-0.618
F5	-1.168	-1.319	-0.618
H6	0.889	-0.006	1.628
H7	-0.889	0.006	1.628
H8	-0.852	1.261	-0.563
H9	-0.045	2.162	0.765
H10	0.852	-1.261	-0.563
H11	0.045	-2.162	0.765

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5152	1.5152	2.3755	2.3755	1.1023	1.1023	2.1639	2.1723	2.1639	2.1723
C2	1.5152		2.5201	1.3905	2.9290	2.1500	2.1435	1.1010	1.1011	2.7506	3.4795
C3	1.5152	2.5201		2.9290	1.3905	2.1435	2.1500	2.7506	3.4795	1.1010	1.1011
F4	2.3755	1.3905	2.9290		3.5227	2.6223	3.3164	2.0217	2.0235	2.5989	3.9096
F5	2.3755	2.9290	1.3905	3.5227		3.3164	2.6223	2.5989	3.9096	2.0217	2.0235
H6	1.1023	2.1500	2.1435	2.6223	3.3164		1.7773	3.0713	2.5125	2.5250	2.4708
H7	1.1023	2.1435	2.1500	3.3164	2.6223	1.7773		2.5250	2.4708	3.0713	2.5125
H8	2.1639	1.1010	2.7506	2.0217	2.5989	3.0713	2.5250		1.7962	3.0433	3.7787
H9	2.1723	1.1011	3.4795	2.0235	3.9096	2.5125	2.4708	1.7962		3.7787	4.3241
H10	2.1639	2.7506	1.1010	2.5989	2.0217	2.5250	3.0713	3.0433	3.7787		1.7962
H11	2.1723	3.4795	1.1011	3.9096	2.0235	2.4708	2.5125	3.7787	4.3241	1.7962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.605	C1	C2	H8	110.607
C1	C2	H9	111.269	C1	C3	F5	109.605
C1	C3	H10	110.607	C1	C3	H11	111.269
C2	C1	C3	112.526	C2	C1	H6	109.439
C2	C1	H7	108.929	C3	C1	H6	108.929
C3	C1	H7	109.439	F4	C2	H8	107.910
F4	C2	H9	108.047	F5	C3	H10	107.910
F5	C3	H11	108.047	H6	C1	H7	107.449
H8	C2	H9	109.308	H10	C3	H11	109.308

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.151
2	C	0.204
3	C	0.204
4	F	-0.262
5	F	-0.262
6	H	0.048
7	H	0.048
8	H	0.048
9	H	0.038
10	H	0.048
11	H	0.038

	x	y	z
x	4.851	-0.049	0.000
y	-0.049	5.463	0.000
z	0.000	0.000	4.915

<r²>	128.975
(<r²>)^1/2	11.357

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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