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	hartrees
Energy at 0K	-316.103468
Energy at 298.15K
HF Energy	-316.103468
Nuclear repulsion energy	188.965784

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	3259	2954	41.85	41.42	0.75	0.86
2	A	3212	2911	5.99	250.84	0.01	0.03
3	A	3172	2875	11.45	79.80	0.20	0.34
4	A	1646	1492	0.32	7.92	0.74	0.85
5	A	1584	1436	9.65	5.39	0.65	0.79
6	A	1566	1419	8.82	1.31	0.05	0.10
7	A	1424	1290	1.84	12.95	0.67	0.80
8	A	1350	1224	1.21	4.40	0.59	0.74
9	A	1227	1112	28.48	2.25	0.67	0.80
10	A	1100	997	55.23	3.98	0.74	0.85
11	A	919	833	0.08	11.82	0.09	0.17
12	A	572	519	4.27	0.52	0.67	0.80
13	A	260	236	4.44	0.28	0.21	0.35
14	A	89	81	4.90	0.03	0.75	0.86
15	B	3258	2954	36.88	42.21	0.75	0.86
16	B	3217	2916	81.06	36.97	0.75	0.86
17	B	3202	2902	26.38	70.90	0.75	0.86
18	B	1645	1491	2.94	0.07	0.75	0.86
19	B	1551	1406	17.10	0.01	0.75	0.86
20	B	1516	1374	3.23	0.51	0.75	0.86
21	B	1374	1246	7.37	0.57	0.75	0.86
22	B	1214	1100	49.14	0.92	0.75	0.86
23	B	1181	1071	118.81	3.82	0.75	0.86
24	B	1039	941	28.40	2.80	0.75	0.86
25	B	851	771	5.74	1.12	0.75	0.86
26	B	450	408	9.55	0.27	0.75	0.86
27	B	194	176	10.72	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.952
C2	0.000	1.266	0.123
C3	0.000	-1.266	0.123
F4	1.162	1.350	-0.596
F5	-1.162	-1.350	-0.596
H6	0.875	-0.006	1.594
H7	-0.875	0.006	1.594
H8	-0.822	1.280	-0.578
H9	-0.056	2.141	0.755
H10	0.822	-1.280	-0.578
H11	0.056	-2.141	0.755

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5130	1.5130	2.3604	2.3604	1.0849	1.0849	2.1578	2.1510	2.1578	2.1510
C2	1.5130		2.5314	1.3693	2.9514	2.1317	2.1247	1.0806	1.0813	2.7656	3.4655
C3	1.5130	2.5314		2.9514	1.3693	2.1247	2.1317	2.7656	3.4655	1.0806	1.0813
F4	2.3604	1.3693	2.9514		3.5625	2.5917	3.2791	1.9850	1.9843	2.6522	3.9038
F5	2.3604	2.9514	1.3693	3.5625		3.2791	2.5917	2.6522	3.9038	1.9850	1.9843
H6	1.0849	2.1317	2.1247	2.5917	3.2791		1.7504	3.0413	2.4861	2.5184	2.4356
H7	1.0849	2.1247	2.1317	3.2791	2.5917	1.7504		2.5184	2.4356	3.0413	2.4861
H8	2.1578	1.0806	2.7656	1.9850	2.6522	3.0413	2.5184		1.7623	3.0424	3.7756
H9	2.1510	1.0813	3.4655	1.9843	3.9038	2.4861	2.4356	1.7623		3.7756	4.2840
H10	2.1578	2.7656	1.0806	2.6522	1.9850	2.5184	3.0413	3.0424	3.7756		1.7623
H11	2.1510	3.4655	1.0813	3.9038	1.9843	2.4356	2.4861	3.7756	4.2840	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.856	C1	C2	H8	111.520
C1	C2	H9	110.921	C1	C3	F5	109.856
C1	C3	H10	111.520	C1	C3	H11	110.921
C2	C1	C3	113.552	C2	C1	H6	109.170
C2	C1	H7	108.616	C3	C1	H6	108.616
C3	C1	H7	109.170	F4	C2	H8	107.652
F4	C2	H9	107.552	F5	C3	H10	107.652
F5	C3	H11	107.552	H6	C1	H7	107.549
H8	C2	H9	109.205	H10	C3	H11	109.205

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

using model chemistry: HF/Def2TZVPP

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	-0.073
2	C	0.212
3	C	0.212
4	F	-0.315
5	F	-0.315
6	H	0.040
7	H	0.040
8	H	0.054
9	H	0.045
10	H	0.054
11	H	0.045

	x	y	z
x	5.103	-0.003	0.000
y	-0.003	5.636	0.000
z	0.000	0.000	5.121

<r²>	129.566
(<r²>)^1/2	11.383

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

using model chemistry: HF/Def2TZVPP

States and conformations

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