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	hartrees
Energy at 0K	-317.637887
Energy at 298.15K
HF Energy	-317.637887
Nuclear repulsion energy	187.930884

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	3124	2986	31.87	48.32	0.66	0.79
2	A	3071	2936	3.87	285.34	0.00	0.01
3	A	3059	2925	4.81	47.37	0.47	0.64
4	A	1523	1456	0.54	10.02	0.73	0.84
5	A	1465	1401	9.40	5.58	0.73	0.84
6	A	1445	1381	6.85	1.46	0.10	0.19
7	A	1326	1268	0.95	13.67	0.67	0.81
8	A	1254	1199	0.63	5.48	0.65	0.78
9	A	1138	1088	22.29	1.70	0.69	0.82
10	A	1021	976	46.76	3.85	0.75	0.86
11	A	881	843	0.00	9.38	0.10	0.18
12	A	540	516	3.29	0.58	0.66	0.80
13	A	250	239	3.75	0.29	0.26	0.42
14	A	87	83	3.84	0.05	0.72	0.84
15	B	3125	2987	28.00	26.59	0.75	0.86
16	B	3107	2970	19.00	89.52	0.75	0.86
17	B	3067	2932	60.90	38.60	0.75	0.86
18	B	1524	1457	5.11	0.04	0.75	0.86
19	B	1426	1363	11.21	0.38	0.75	0.86
20	B	1401	1339	1.52	0.50	0.75	0.86
21	B	1271	1216	6.48	0.85	0.75	0.86
22	B	1130	1080	17.79	0.69	0.75	0.86
23	B	1099	1051	111.30	2.97	0.75	0.86
24	B	975	932	26.65	2.66	0.75	0.86
25	B	793	758	2.74	0.88	0.75	0.86
26	B	424	405	7.86	0.33	0.75	0.86
27	B	183	175	9.29	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.960
C2	0.000	1.262	0.126
C3	0.000	-1.262	0.126
F4	1.179	1.345	-0.601
F5	-1.179	-1.345	-0.601
H6	0.880	-0.005	1.606
H7	-0.880	0.005	1.606
H8	-0.828	1.264	-0.584
H9	-0.063	2.149	0.757
H10	0.828	-1.264	-0.584
H11	0.063	-2.149	0.757

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5124	1.5124	2.3742	2.3742	1.0920	1.0920	2.1603	2.1596	2.1603	2.1596
C2	1.5124		2.5236	1.3878	2.9523	2.1379	2.1315	1.0906	1.0907	2.7515	3.4695
C3	1.5124	2.5236		2.9523	1.3878	2.1315	2.1379	2.7515	3.4695	1.0906	1.0907
F4	2.3742	1.3878	2.9523		3.5778	2.6047	3.3027	2.0087	2.0085	2.6332	3.9118
F5	2.3742	2.9523	1.3878	3.5778		3.3027	2.6047	2.6332	3.9118	2.0087	2.0085
H6	1.0920	2.1379	2.1315	2.6047	3.3027		1.7610	3.0537	2.5005	2.5263	2.4463
H7	1.0920	2.1315	2.1379	3.3027	2.6047	1.7610		2.5263	2.4463	3.0537	2.5005
H8	2.1603	1.0906	2.7515	2.0087	2.6332	3.0537	2.5263		1.7795	3.0225	3.7741
H9	2.1596	1.0907	3.4695	2.0085	3.9118	2.5005	2.4463	1.7795		3.7741	4.3002
H10	2.1603	2.7515	1.0906	2.6332	2.0087	2.5263	3.0537	3.0225	3.7741		1.7795
H11	2.1596	3.4695	1.0907	3.9118	2.0085	2.4463	2.5005	3.7741	4.3002	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.822	C1	C2	H8	111.146
C1	C2	H9	111.089	C1	C3	F5	109.822
C1	C3	H10	111.146	C1	C3	H11	111.089
C2	C1	C3	113.089	C2	C1	H6	109.280
C2	C1	H7	108.784	C3	C1	H6	108.784
C3	C1	H7	109.280	F4	C2	H8	107.679
F4	C2	H9	107.655	F5	C3	H10	107.679
F5	C3	H11	107.655	H6	C1	H7	107.471
H8	C2	H9	109.327	H10	C3	H11	109.327

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

using model chemistry: wB97X-D/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	-0.198
2	C	0.135
3	C	0.135
4	F	-0.248
5	F	-0.248
6	H	0.092
7	H	0.092
8	H	0.060
9	H	0.061
10	H	0.060
11	H	0.061

	x	y	z
x	5.350	-0.006	0.000
y	-0.006	5.987	0.000
z	0.000	0.000	5.392

<r²>	130.087
(<r²>)^1/2	11.406

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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