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	hartrees
Energy at 0K	-313.241755
Energy at 298.15K
HF Energy	-313.241755
Nuclear repulsion energy	183.185739

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	3386	3386	2.51	28.00	0.02	0.05
2	A	3370	3370	7.90	38.85	0.69	0.82
3	A	3271	3271	0.51	58.55	0.02	0.04
4	A	1676	1676	0.27	16.41	0.75	0.86
5	A	1654	1654	2.44	15.53	0.75	0.86
6	A	1557	1557	9.30	5.91	0.68	0.81
7	A	1401	1401	0.35	27.06	0.74	0.85
8	A	1318	1318	0.78	8.84	0.73	0.84
9	A	1222	1222	10.92	1.42	0.74	0.85
10	A	1109	1109	1.76	5.15	0.58	0.74
11	A	914	914	1.31	9.80	0.20	0.33
12	A	533	533	0.22	0.96	0.73	0.84
13	A	235	235	1.44	0.28	0.37	0.54
14	A	74	74	1.23	0.09	0.75	0.86
15	B	3499	3499	0.42	27.78	0.75	0.86
16	B	3370	3370	7.89	35.88	0.75	0.86
17	B	3271	3271	23.43	19.48	0.75	0.86
18	B	1676	1676	1.04	2.01	0.75	0.86
19	B	1523	1523	17.90	2.96	0.75	0.86
20	B	1506	1506	7.11	0.41	0.75	0.86
21	B	1327	1327	5.41	0.42	0.75	0.86
22	B	1243	1243	24.78	1.53	0.75	0.86
23	B	1172	1172	6.83	5.06	0.75	0.86
24	B	1041	1041	0.25	3.21	0.75	0.86
25	B	847	847	0.87	1.45	0.75	0.86
26	B	411	411	1.83	0.40	0.75	0.86
27	B	136	136	2.14	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.003
C2	0.000	1.300	0.129
C3	0.000	-1.300	0.129
F4	1.176	1.414	-0.632
F5	-1.176	-1.414	-0.632
H6	0.892	-0.011	1.649
H7	-0.892	0.011	1.649
H8	-0.891	1.277	-0.543
H9	-0.110	2.183	0.801
H10	0.891	-1.277	-0.543
H11	0.110	-2.183	0.801

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5662	1.5662	2.4606	2.4606	1.1014	1.1014	2.1941	2.1952	2.1941	2.1952
C2	1.5662		2.5991	1.4049	3.0539	2.1961	2.1835	1.1158	1.1157	2.8080	3.5487
C3	1.5662	2.5991		3.0539	1.4049	2.1835	2.1961	2.8080	3.5487	1.1158	1.1157
F4	2.4606	1.4049	3.0539		3.6785	2.7042	3.3834	2.0731	2.0727	2.7083	4.0164
F5	2.4606	3.0539	1.4049	3.6785		3.3834	2.7042	2.7083	4.0164	2.0731	2.0727
H6	1.1014	2.1961	2.1835	2.7042	3.3834		1.7840	3.1049	2.5563	2.5313	2.4598
H7	1.1014	2.1835	2.1961	3.3834	2.7042	1.7840		2.5313	2.4598	3.1049	2.5563
H8	2.1941	1.1158	2.8080	2.0731	2.7083	3.1049	2.5313		1.7990	3.1148	3.8447
H9	2.1952	1.1157	3.5487	2.0727	4.0164	2.5563	2.4598	1.7990		3.8447	4.3717
H10	2.1941	2.8080	1.1158	2.7083	2.0731	2.5313	3.1049	3.1148	3.8447		1.7990
H11	2.1952	3.5487	1.1157	4.0164	2.0727	2.4598	2.5563	3.8447	4.3717	1.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.711	C1	C2	H8	108.623
C1	C2	H9	108.712	C1	C3	F5	111.711
C1	C3	H10	108.623	C1	C3	H11	108.712
C2	C1	C3	112.150	C2	C1	H6	109.596
C2	C1	H7	108.626	C3	C1	H6	108.626
C3	C1	H7	109.596	F4	C2	H8	110.128
F4	C2	H9	110.105	F5	C3	H10	110.128
F5	C3	H11	110.105	H6	C1	H7	108.165
H8	C2	H9	107.447	H10	C3	H11	107.447

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

using model chemistry: wB97X-D/STO-3G

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	-0.154
2	C	-0.031
3	C	-0.031
4	F	-0.112
5	F	-0.112
6	H	0.080
7	H	0.080
8	H	0.072
9	H	0.069
10	H	0.072
11	H	0.069

	x	y	z
x	2.767	0.067	0.000
y	0.067	2.753	0.000
z	0.000	0.000	2.591

<r²>	134.891
(<r²>)^1/2	11.614

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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