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	hartrees
Energy at 0K	-313.182764
Energy at 298.15K
HF Energy	-313.182764
Nuclear repulsion energy	181.979462

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	3260	3260	3.72	38.08	0.08	0.14
2	A	3206	3206	21.44	35.53	0.75	0.86
3	A	3115	3115	0.88	69.46	0.02	0.04
4	A	1623	1623	0.67	16.06	0.75	0.86
5	A	1603	1603	1.54	16.09	0.75	0.86
6	A	1500	1500	12.86	7.24	0.68	0.81
7	A	1350	1350	0.19	27.64	0.75	0.85
8	A	1272	1272	0.56	8.82	0.73	0.84
9	A	1167	1167	12.89	0.66	0.72	0.84
10	A	1065	1065	3.59	5.36	0.62	0.77
11	A	868	868	1.90	10.09	0.19	0.32
12	A	516	516	0.19	1.02	0.72	0.84
13	A	223	223	1.11	0.31	0.37	0.54
14	A	74	74	0.91	0.11	0.74	0.85
15	B	3375	3375	3.15	30.22	0.75	0.86
16	B	3206	3206	18.24	38.89	0.75	0.86
17	B	3114	3114	50.28	20.20	0.75	0.86
18	B	1623	1623	1.72	2.12	0.75	0.86
19	B	1460	1460	29.72	3.47	0.75	0.86
20	B	1442	1442	1.19	1.25	0.75	0.86
21	B	1279	1279	4.91	0.55	0.75	0.86
22	B	1184	1184	29.86	0.47	0.75	0.86
23	B	1112	1112	11.83	4.82	0.75	0.86
24	B	999	999	0.41	3.46	0.75	0.86
25	B	812	812	0.88	1.60	0.75	0.86
26	B	397	397	1.30	0.46	0.75	0.86
27	B	122	122	1.80	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.020
C2	0.000	1.307	0.132
C3	0.000	-1.307	0.132
F4	1.178	1.413	-0.644
F5	-1.178	-1.413	-0.644
H6	0.899	-0.011	1.670
H7	-0.899	0.011	1.670
H8	-0.907	1.278	-0.536
H9	-0.108	2.202	0.807
H10	0.907	-1.278	-0.536
H11	0.108	-2.202	0.807

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5800	1.5800	2.4799	2.4799	1.1097	1.1097	2.2085	2.2154	2.2085	2.2154
C2	1.5800		2.6135	1.4140	3.0633	2.2161	2.2035	1.1270	1.1268	2.8196	3.5752
C3	1.5800	2.6135		3.0633	1.4140	2.2035	2.2161	2.8196	3.5752	1.1270	1.1268
F4	2.4799	1.4140	3.0633		3.6786	2.7309	3.4107	2.0922	2.0928	2.7065	4.0396
F5	2.4799	3.0633	1.4140	3.6786		3.4107	2.7309	2.7065	4.0396	2.0922	2.0928
H6	1.1097	2.2161	2.2035	2.7309	3.4107		1.7982	3.1292	2.5803	2.5444	2.4851
H7	1.1097	2.2035	2.2161	3.4107	2.7309	1.7982		2.5444	2.4851	3.1292	2.5803
H8	2.2085	1.1270	2.8196	2.0922	2.7065	3.1292	2.5444		1.8157	3.1349	3.8663
H9	2.2154	1.1268	3.5752	2.0928	4.0396	2.5803	2.4851	1.8157		3.8663	4.4103
H10	2.2085	2.8196	1.1270	2.7065	2.0922	2.5444	3.1292	3.1349	3.8663		1.8157
H11	2.2154	3.5752	1.1268	4.0396	2.0928	2.4851	2.5803	3.8663	4.4103	1.8157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.731	C1	C2	H8	108.180
C1	C2	H9	108.707	C1	C3	F5	111.731
C1	C3	H10	108.180	C1	C3	H11	108.707
C2	C1	C3	111.596	C2	C1	H6	109.722
C2	C1	H7	108.754	C3	C1	H6	108.754
C3	C1	H7	109.722	F4	C2	H8	110.347
F4	C2	H9	110.402	F5	C3	H10	110.347
F5	C3	H11	110.402	H6	C1	H7	108.232
H8	C2	H9	107.341	H10	C3	H11	107.341

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

using model chemistry: B97D3/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	-0.147
2	C	-0.026
3	C	-0.026
4	F	-0.103
5	F	-0.103
6	H	0.075
7	H	0.075
8	H	0.066
9	H	0.063
10	H	0.066
11	H	0.063

	x	y	z
x	2.877	0.081	0.000
y	0.081	2.915	0.000
z	0.000	0.000	2.706

<r²>	135.994
(<r²>)^1/2	11.662

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

using model chemistry: B97D3/STO-3G

States and conformations

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