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	hartrees
Energy at 0K	-68.937311
Energy at 298.15K
HF Energy	-68.937311
Nuclear repulsion energy	106.711636

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	3023	52.15	42.06	0.75	0.86
2	A	3071	2966	10.31	257.31	0.01	0.01
3	A	3054	2949	11.55	56.76	0.35	0.52
4	A	1511	1459	0.30	12.28	0.74	0.85
5	A	1455	1406	13.12	7.99	0.69	0.82
6	A	1432	1383	7.43	2.31	0.56	0.72
7	A	1299	1254	0.23	24.54	0.70	0.82
8	A	1228	1186	0.59	9.04	0.68	0.81
9	A	1114	1076	17.53	2.55	0.74	0.85
10	A	991	957	50.75	6.11	0.61	0.76
11	A	864	834	0.13	12.57	0.11	0.20
12	A	521	503	3.34	1.15	0.67	0.81
13	A	237	229	4.76	0.42	0.33	0.50
14	A	83	80	4.97	0.08	0.74	0.85
15	B	3130	3023	55.76	26.54	0.75	0.86
16	B	3102	2996	31.54	87.29	0.75	0.86
17	B	3066	2961	90.50	45.22	0.75	0.86
18	B	1511	1459	2.99	0.10	0.75	0.86
19	B	1415	1366	16.23	0.84	0.75	0.86
20	B	1378	1331	5.44	1.21	0.75	0.86
21	B	1239	1197	4.73	1.17	0.75	0.86
22	B	1104	1066	13.67	2.53	0.75	0.86
23	B	1068	1031	119.82	3.96	0.75	0.86
24	B	950	918	34.27	2.83	0.75	0.86
25	B	771	745	2.24	1.41	0.75	0.86
26	B	400	386	7.76	0.68	0.75	0.86
27	B	172	166	10.54	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.978
C2	0.000	1.278	0.126
C3	0.000	-1.278	0.126
F4	1.206	1.349	-0.608
F5	-1.206	-1.349	-0.608
H6	0.894	-0.003	1.628
H7	-0.894	0.003	1.628
H8	-0.829	1.281	-0.601
H9	-0.053	2.182	0.757
H10	0.829	-1.281	-0.601
H11	0.053	-2.182	0.757

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5362	1.5362	2.4068	2.4068	1.1053	1.1053	2.1961	2.1937	2.1961	2.1937
C2	1.5362		2.5563	1.4140	2.9828	2.1674	2.1638	1.1028	1.1036	2.7867	3.5175
C3	1.5362	2.5563		2.9828	1.4140	2.1638	2.1674	2.7867	3.5175	1.1028	1.1036
F4	2.4068	1.4140	2.9828		3.6195	2.6324	3.3504	2.0364	2.0356	2.6572	3.9577
F5	2.4068	2.9828	1.4140	3.6195		3.3504	2.6324	2.6572	3.9577	2.0364	2.0356
H6	1.1053	2.1674	2.1638	2.6324	3.3504		1.7877	3.0965	2.5355	2.5707	2.4927
H7	1.1053	2.1638	2.1674	3.3504	2.6324	1.7877		2.5707	2.4927	3.0965	2.5355
H8	2.1961	1.1028	2.7867	2.0364	2.6572	3.0965	2.5707		1.8053	3.0519	3.8229
H9	2.1937	1.1036	3.5175	2.0356	3.9577	2.5355	2.4927	1.8053		3.8229	4.3650
H10	2.1961	2.7867	1.1028	2.6572	2.0364	2.5707	3.0965	3.0519	3.8229		1.8053
H11	2.1937	3.5175	1.1036	3.9577	2.0356	2.4927	2.5355	3.8229	4.3650	1.8053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.264	C1	C2	H8	111.593
C1	C2	H9	111.348	C1	C3	F5	109.264
C1	C3	H10	111.593	C1	C3	H11	111.348
C2	C1	C3	112.612	C2	C1	H6	109.186
C2	C1	H7	108.906	C3	C1	H6	108.906
C3	C1	H7	109.186	F4	C2	H8	107.379
F4	C2	H9	107.264	F5	C3	H10	107.379
F5	C3	H11	107.264	H6	C1	H7	107.938
H8	C2	H9	109.815	H10	C3	H11	109.815

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

using model chemistry: B3LYP/CEP-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	-0.089
2	C	-0.213
3	C	-0.213
4	F	-0.241
5	F	-0.241
6	H	0.137
7	H	0.137
8	H	0.178
9	H	0.183
10	H	0.178
11	H	0.183

	x	y	z
x	4.695	0.046	0.000
y	0.046	5.393	0.000
z	0.000	0.000	4.747

<r²>	109.753
(<r²>)^1/2	10.476

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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