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	hartrees
Energy at 0K	-312.918906
Energy at 298.15K
HF Energy	-312.918906
Nuclear repulsion energy	182.238282

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	3270	2988	1.94	37.23	0.08	0.15
2	A	3210	2933	19.18	34.10	0.75	0.86
3	A	3123	2853	0.92	68.22	0.02	0.04
4	A	1616	1477	0.76	16.46	0.75	0.86
5	A	1594	1456	2.45	15.00	0.75	0.85
6	A	1492	1363	11.02	7.56	0.68	0.81
7	A	1344	1228	0.27	27.28	0.75	0.85
8	A	1268	1159	0.18	8.40	0.73	0.84
9	A	1171	1070	13.02	0.69	0.73	0.84
10	A	1065	973	3.07	5.22	0.63	0.77
11	A	873	798	2.27	9.11	0.20	0.33
12	A	511	467	0.09	1.00	0.72	0.84
13	A	214	195	1.11	0.28	0.38	0.55
14	A	74	68	0.76	0.12	0.74	0.85
15	B	3383	3091	1.63	29.34	0.75	0.86
16	B	3209	2932	15.60	38.28	0.75	0.86
17	B	3122	2852	46.81	19.41	0.75	0.86
18	B	1616	1477	1.74	2.10	0.75	0.86
19	B	1452	1326	25.99	3.32	0.75	0.86
20	B	1433	1309	0.23	1.42	0.75	0.86
21	B	1275	1164	4.70	0.59	0.75	0.86
22	B	1191	1088	30.57	0.61	0.75	0.86
23	B	1114	1018	10.61	4.34	0.75	0.86
24	B	998	912	0.27	3.32	0.75	0.86
25	B	808	738	1.63	1.44	0.75	0.86
26	B	393	359	1.07	0.44	0.75	0.86
27	B	103	94	1.67	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.018
C2	0.000	1.304	0.131
C3	0.000	-1.304	0.131
F4	1.176	1.412	-0.642
F5	-1.176	-1.412	-0.642
H6	0.898	-0.011	1.669
H7	-0.898	0.011	1.669
H8	-0.908	1.272	-0.536
H9	-0.113	2.199	0.806
H10	0.908	-1.272	-0.536
H11	0.113	-2.199	0.806

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5770	1.5770	2.4764	2.4764	1.1095	1.1095	2.2039	2.2117	2.2039	2.2117
C2	1.5770		2.6078	1.4113	3.0591	2.2136	2.2012	1.1270	1.1267	2.8117	3.5688
C3	1.5770	2.6078		3.0591	1.4113	2.2012	2.2136	2.8117	3.5688	1.1270	1.1267
F4	2.4764	1.4113	3.0591		3.6757	2.7278	3.4070	2.0917	2.0922	2.7000	4.0330
F5	2.4764	3.0591	1.4113	3.6757		3.4070	2.7278	2.7000	4.0330	2.0917	2.0922
H6	1.1095	2.2136	2.2012	2.7278	3.4070		1.7970	3.1256	2.5784	2.5400	2.4796
H7	1.1095	2.2012	2.2136	3.4070	2.7278	1.7970		2.5400	2.4796	3.1256	2.5784
H8	2.2039	1.1270	2.8117	2.0917	2.7000	3.1256	2.5400		1.8139	3.1265	3.8589
H9	2.2117	1.1267	3.5688	2.0922	4.0330	2.5784	2.4796	1.8139		3.8589	4.4030
H10	2.2039	2.8117	1.1270	2.7000	2.0917	2.5400	3.1256	3.1265	3.8589		1.8139
H11	2.2117	3.5688	1.1267	4.0330	2.0922	2.4796	2.5784	3.8589	4.4030	1.8139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.807	C1	C2	H8	108.024
C1	C2	H9	108.628	C1	C3	F5	111.807
C1	C3	H10	108.024	C1	C3	H11	108.628
C2	C1	C3	111.544	C2	C1	H6	109.744
C2	C1	H7	108.794	C3	C1	H6	108.794
C3	C1	H7	109.744	F4	C2	H8	110.487
F4	C2	H9	110.547	F5	C3	H10	110.487
F5	C3	H11	110.547	H6	C1	H7	108.159
H8	C2	H9	107.195	H10	C3	H11	107.195

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

using model chemistry: PBEPBE/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	-0.163
2	C	-0.052
3	C	-0.052
4	F	-0.087
5	F	-0.087
6	H	0.081
7	H	0.081
8	H	0.071
9	H	0.068
10	H	0.071
11	H	0.068

	x	y	z
x	2.852	0.082	0.000
y	0.082	2.868	0.000
z	0.000	0.000	2.672

<r²>	135.553
(<r²>)^1/2	11.643

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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