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	hartrees
Energy at 0K	-317.727426
Energy at 298.15K
HF Energy	-317.727426
Nuclear repulsion energy	187.141931

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	3097	3097	29.37	44.57	0.72	0.84
2	A	3046	3046	5.24	286.67	0.01	0.02
3	A	3025	3025	6.65	74.91	0.22	0.36
4	A	1519	1519	0.30	8.01	0.73	0.85
5	A	1463	1463	7.20	4.46	0.75	0.85
6	A	1425	1425	7.30	1.06	0.08	0.16
7	A	1308	1308	0.82	10.80	0.63	0.77
8	A	1237	1237	0.64	4.02	0.60	0.75
9	A	1115	1115	16.51	1.33	0.75	0.86
10	A	988	988	54.52	4.46	0.66	0.79
11	A	864	864	0.11	11.09	0.07	0.13
12	A	523	523	3.02	0.59	0.66	0.79
13	A	233	233	4.33	0.34	0.20	0.33
14	A	83	83	4.00	0.11	0.72	0.84
15	B	3097	3097	26.74	37.67	0.75	0.86
16	B	3068	3068	28.13	71.85	0.75	0.86
17	B	3041	3041	54.36	40.38	0.75	0.86
18	B	1517	1517	3.95	0.15	0.75	0.86
19	B	1400	1400	9.83	0.21	0.75	0.86
20	B	1386	1386	1.29	0.35	0.75	0.86
21	B	1251	1251	5.72	0.61	0.75	0.86
22	B	1114	1114	12.93	0.76	0.75	0.86
23	B	1062	1062	106.99	2.82	0.75	0.86
24	B	951	951	38.01	2.87	0.75	0.86
25	B	773	773	2.82	0.84	0.75	0.86
26	B	403	403	7.89	0.29	0.75	0.86
27	B	168	168	9.79	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.966
C2	0.000	1.265	0.130
C3	0.000	-1.265	0.130
F4	1.189	1.340	-0.607
F5	-1.189	-1.340	-0.607
H6	0.882	-0.007	1.613
H7	-0.882	0.007	1.613
H8	-0.824	1.276	-0.585
H9	-0.045	2.158	0.757
H10	0.824	-1.276	-0.585
H11	0.045	-2.158	0.757

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5166	1.5166	2.3841	2.3841	1.0943	1.0943	2.1712	2.1690	2.1712	2.1690
C2	1.5166		2.5309	1.4011	2.9570	2.1442	2.1358	1.0914	1.0920	2.7657	3.4811
C3	1.5166	2.5309		2.9570	1.4011	2.1358	2.1442	2.7657	3.4811	1.0914	1.0920
F4	2.3841	1.4011	2.9570		3.5819	2.6153	3.3163	2.0137	2.0137	2.6408	3.9251
F5	2.3841	2.9570	1.4011	3.5819		3.3163	2.6153	2.6408	3.9251	2.0137	2.0137
H6	1.0943	2.1442	2.1358	2.6153	3.3163		1.7650	3.0647	2.5065	2.5393	2.4622
H7	1.0943	2.1358	2.1442	3.3163	2.6153	1.7650		2.5393	2.4622	3.0647	2.5065
H8	2.1712	1.0914	2.7657	2.0137	2.6408	3.0647	2.5393		1.7856	3.0374	3.7884
H9	2.1690	1.0920	3.4811	2.0137	3.9251	2.5065	2.4622	1.7856		3.7884	4.3178
H10	2.1712	2.7657	1.0914	2.6408	2.0137	2.5393	3.0647	3.0374	3.7884		1.7856
H11	2.1690	3.4811	1.0920	3.9251	2.0137	2.4622	2.5065	3.7884	4.3178	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.536	C1	C2	H8	111.677
C1	C2	H9	111.465	C1	C3	F5	109.536
C1	C3	H10	111.677	C1	C3	H11	111.465
C2	C1	C3	113.109	C2	C1	H6	109.349
C2	C1	H7	108.694	C3	C1	H6	108.694
C3	C1	H7	109.349	F4	C2	H8	107.128
F4	C2	H9	107.102	F5	C3	H10	107.128
F5	C3	H11	107.102	H6	C1	H7	107.494
H8	C2	H9	109.733	H10	C3	H11	109.733

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.144
2	C	0.242
3	C	0.242
4	F	-0.453
5	F	-0.453
6	H	0.101
7	H	0.101
8	H	0.103
9	H	0.079
10	H	0.103
11	H	0.079

	x	y	z
x	5.865	0.077	0.000
y	0.077	6.528	0.000
z	0.000	0.000	5.869

<r²>	130.997
(<r²>)^1/2	11.445

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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