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	hartrees
Energy at 0K	-317.566778
Energy at 298.15K
HF Energy	-317.566778
Nuclear repulsion energy	185.875195

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	3046	3000	34.28	42.69	0.72	0.84
2	A	2997	2951	6.53	336.07	0.01	0.02
3	A	2982	2936	5.73	67.77	0.28	0.44
4	A	1480	1457	0.35	8.48	0.70	0.82
5	A	1425	1403	7.21	4.45	0.75	0.86
6	A	1394	1373	7.49	0.83	0.15	0.26
7	A	1286	1266	0.62	10.57	0.62	0.76
8	A	1213	1194	0.69	3.97	0.61	0.76
9	A	1092	1076	12.55	1.18	0.74	0.85
10	A	955	940	58.40	4.54	0.68	0.81
11	A	843	831	0.34	11.07	0.06	0.12
12	A	519	511	3.02	0.63	0.67	0.80
13	A	241	238	3.94	0.46	0.18	0.30
14	A	82	81	4.02	0.11	0.73	0.84
15	B	3048	3001	29.51	33.77	0.75	0.86
16	B	3024	2978	24.76	87.04	0.75	0.86
17	B	2992	2946	65.27	37.53	0.75	0.86
18	B	1478	1455	4.36	0.22	0.75	0.86
19	B	1371	1350	9.05	0.33	0.75	0.86
20	B	1360	1339	1.83	0.29	0.75	0.86
21	B	1225	1207	4.90	0.68	0.75	0.86
22	B	1089	1073	10.63	0.63	0.75	0.86
23	B	1029	1014	99.08	2.49	0.75	0.86
24	B	930	916	54.17	3.10	0.75	0.86
25	B	763	751	4.62	1.03	0.75	0.86
26	B	409	403	8.01	0.30	0.75	0.86
27	B	174	171	8.82	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.956
C2	0.000	1.273	0.128
C3	0.000	-1.273	0.128
F4	1.203	1.376	-0.601
F5	-1.203	-1.376	-0.601
H6	0.883	-0.009	1.607
H7	-0.883	0.009	1.607
H8	-0.819	1.281	-0.599
H9	-0.068	2.161	0.766
H10	0.819	-1.281	-0.599
H11	0.068	-2.161	0.766

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5187	1.5187	2.4010	2.4010	1.0973	1.0973	2.1744	2.1701	2.1744	2.1701
C2	1.5187		2.5458	1.4100	2.9994	2.1475	2.1370	1.0950	1.0956	2.7783	3.4931
C3	1.5187	2.5458		2.9994	1.4100	2.1370	2.1475	2.7783	3.4931	1.0950	1.0956
F4	2.4010	1.4100	2.9994		3.6560	2.6259	3.3311	2.0246	2.0246	2.6845	3.9581
F5	2.4010	2.9994	1.4100	3.6560		3.3311	2.6259	2.6845	3.9581	2.0246	2.0246
H6	1.0973	2.1475	2.1370	2.6259	3.3311		1.7666	3.0703	2.5139	2.5468	2.4498
H7	1.0973	2.1370	2.1475	3.3311	2.6259	1.7666		2.5468	2.4498	3.0703	2.5139
H8	2.1744	1.0950	2.7783	2.0246	2.6845	3.0703	2.5468		1.7891	3.0407	3.8069
H9	2.1701	1.0956	3.4931	2.0246	3.9581	2.5139	2.4498	1.7891		3.8069	4.3235
H10	2.1744	2.7783	1.0950	2.6845	2.0246	2.5468	3.0703	3.0407	3.8069		1.7891
H11	2.1701	3.4931	1.0956	3.9581	2.0246	2.4498	2.5139	3.8069	4.3235	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.079	C1	C2	H8	111.569
C1	C2	H9	111.180	C1	C3	F5	110.079
C1	C3	H10	111.569	C1	C3	H11	111.180
C2	C1	C3	113.890	C2	C1	H6	109.292
C2	C1	H7	108.473	C3	C1	H6	108.473
C3	C1	H7	109.292	F4	C2	H8	107.179
F4	C2	H9	107.141	F5	C3	H10	107.179
F5	C3	H11	107.141	H6	C1	H7	107.214
H8	C2	H9	109.516	H10	C3	H11	109.516

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.142
2	C	0.117
3	C	0.117
4	F	-0.454
5	F	-0.454
6	H	0.115
7	H	0.115
8	H	0.179
9	H	0.114
10	H	0.179
11	H	0.114

	x	y	z
x	6.176	0.067	0.000
y	0.067	6.877	0.000
z	0.000	0.000	6.166

<r²>	133.546
(<r²>)^1/2	11.556

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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