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	hartrees
Energy at 0K	-317.148394
Energy at 298.15K
HF Energy	-316.976473
Nuclear repulsion energy	185.640043

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	3186	3186	26.16	48.24	0.75	0.86
2	A	3118	3118	1.53	182.75	0.02	0.03
3	A	3079	3079	9.37	76.67	0.19	0.33
4	A	1572	1572	0.66	20.40	0.73	0.85
5	A	1534	1534	7.75	11.62	0.75	0.86
6	A	1459	1459	8.10	2.50	0.73	0.84
7	A	1339	1339	0.37	26.56	0.71	0.83
8	A	1242	1242	0.79	16.63	0.74	0.85
9	A	1131	1131	5.68	3.45	0.75	0.86
10	A	974	974	37.71	7.22	0.74	0.85
11	A	884	884	1.93	10.88	0.06	0.12
12	A	542	542	3.75	1.18	0.69	0.82
13	A	251	251	6.40	0.35	0.38	0.55
14	A	90	90	5.31	0.07	0.71	0.83
15	B	3186	3186	23.25	44.02	0.75	0.86
16	B	3130	3130	36.45	46.52	0.75	0.86
17	B	3113	3113	36.44	64.39	0.75	0.86
18	B	1574	1574	4.25	0.13	0.75	0.86
19	B	1452	1452	2.30	0.41	0.75	0.86
20	B	1428	1428	10.74	3.90	0.75	0.86
21	B	1242	1242	6.86	1.82	0.75	0.86
22	B	1156	1156	10.68	1.72	0.75	0.86
23	B	1091	1091	33.41	3.45	0.75	0.86
24	B	957	957	46.87	5.25	0.75	0.86
25	B	801	801	5.41	1.72	0.75	0.86
26	B	406	406	9.47	0.49	0.75	0.86
27	B	191	191	16.34	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.002
C2	0.000	1.260	0.152
C3	0.000	-1.260	0.152
F4	1.219	1.270	-0.641
F5	-1.219	-1.270	-0.641
H6	0.885	-0.004	1.649
H7	-0.885	0.004	1.649
H8	-0.837	1.267	-0.547
H9	0.002	2.168	0.757
H10	0.837	-1.267	-0.547
H11	-0.002	-2.168	0.757

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5198	1.5198	2.4080	2.4080	1.0963	1.0963	2.1693	2.1822	2.1693	2.1822
C2	1.5198		2.5197	1.4546	2.9180	2.1501	2.1450	1.0907	1.0917	2.7523	3.4813
C3	1.5198	2.5197		2.9180	1.4546	2.1450	2.1501	2.7523	3.4813	1.0907	1.0917
F4	2.4080	1.4546	2.9180		3.5210	2.6420	3.3577	2.0589	2.0604	2.5672	3.9073
F5	2.4080	2.9180	1.4546	3.5210		3.3577	2.6420	2.5672	3.9073	2.0589	2.0604
H6	1.0963	2.1501	2.1450	2.6420	3.3577		1.7696	3.0669	2.5093	2.5339	2.5030
H7	1.0963	2.1450	2.1501	3.3577	2.6420	1.7696		2.5339	2.5030	3.0669	2.5093
H8	2.1693	1.0907	2.7523	2.0589	2.5672	3.0669	2.5339		1.7937	3.0375	3.7685
H9	2.1822	1.0917	3.4813	2.0604	3.9073	2.5093	2.5030	1.7937		3.7685	4.3368
H10	2.1693	2.7523	1.0907	2.5672	2.0589	2.5339	3.0669	3.0375	3.7685		1.7937
H11	2.1822	3.4813	1.0917	3.9073	2.0604	2.5030	2.5093	3.7685	4.3368	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.092	C1	C2	H8	111.340
C1	C2	H9	112.320	C1	C3	F5	108.092
C1	C3	H10	111.340	C1	C3	H11	112.320
C2	C1	C3	111.983	C2	C1	H6	109.480
C2	C1	H7	109.086	C3	C1	H6	109.086
C3	C1	H7	109.480	F4	C2	H8	107.112
F4	C2	H9	107.174	F5	C3	H10	107.112
F5	C3	H11	107.174	H6	C1	H7	107.625
H8	C2	H9	110.543	H10	C3	H11	110.543

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

using model chemistry: B2PLYP/6-31G

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	-0.333
2	C	0.065
3	C	0.065
4	F	-0.376
5	F	-0.376
6	H	0.160
7	H	0.160
8	H	0.169
9	H	0.148
10	H	0.169
11	H	0.148

	x	y	z
x	4.698	0.029	0.000
y	0.029	4.904	0.000
z	0.000	0.000	4.578

<r²>	130.324
(<r²>)^1/2	11.416

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

using model chemistry: B2PLYP/6-31G

States and conformations

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