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	hartrees
Energy at 0K	-317.371911
Energy at 298.15K
HF Energy	-317.371911
Nuclear repulsion energy	186.418776

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	3020	2999	33.97	51.52	0.63	0.77
2	A	2973	2952	4.71	322.86	0.00	0.01
3	A	2965	2945	2.19	42.02	0.75	0.86
4	A	1458	1448	0.54	11.58	0.70	0.82
5	A	1399	1389	7.65	5.89	0.75	0.86
6	A	1378	1369	7.27	1.77	0.24	0.39
7	A	1268	1260	0.44	14.67	0.67	0.80
8	A	1198	1190	0.56	6.40	0.67	0.80
9	A	1087	1079	17.13	1.65	0.73	0.84
10	A	969	962	46.23	4.05	0.75	0.86
11	A	853	848	0.03	8.30	0.10	0.18
12	A	515	512	2.85	0.64	0.68	0.81
13	A	238	236	3.43	0.32	0.28	0.44
14	A	86	85	3.22	0.06	0.68	0.81
15	B	3023	3003	28.87	19.92	0.75	0.86
16	B	3007	2986	17.92	108.39	0.75	0.86
17	B	2967	2947	63.88	39.72	0.75	0.86
18	B	1457	1447	4.94	0.08	0.75	0.86
19	B	1353	1344	8.82	1.07	0.75	0.86
20	B	1339	1330	0.97	0.45	0.75	0.86
21	B	1211	1203	5.78	1.29	0.75	0.86
22	B	1084	1076	10.47	0.46	0.75	0.86
23	B	1042	1034	100.89	2.59	0.75	0.86
24	B	931	924	29.50	3.04	0.75	0.86
25	B	756	750	2.13	0.79	0.75	0.86
26	B	403	401	7.04	0.36	0.75	0.86
27	B	172	171	8.52	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.963
C2	0.000	1.267	0.127
C3	0.000	-1.267	0.127
F4	1.197	1.354	-0.604
F5	-1.197	-1.354	-0.604
H6	0.887	-0.006	1.617
H7	-0.887	0.006	1.617
H8	-0.832	1.265	-0.593
H9	-0.069	2.164	0.761
H10	0.832	-1.265	-0.593
H11	0.069	-2.164	0.761

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5175	1.5175	2.3926	2.3926	1.1018	1.1018	2.1715	2.1742	2.1715	2.1742
C2	1.5175		2.5330	1.4054	2.9726	2.1504	2.1437	1.1005	1.1006	2.7602	3.4889
C3	1.5175	2.5330		2.9726	1.4054	2.1437	2.1504	2.7602	3.4889	1.1005	1.1006
F4	2.3926	1.4054	2.9726		3.6144	2.6233	3.3310	2.0300	2.0301	2.6446	3.9386
F5	2.3926	2.9726	1.4054	3.6144		3.3310	2.6233	2.6446	3.9386	2.0300	2.0301
H6	1.1018	2.1504	2.1437	2.6233	3.3310		1.7737	3.0747	2.5204	2.5447	2.4615
H7	1.1018	2.1437	2.1504	3.3310	2.6233	1.7737		2.5447	2.4615	3.0747	2.5204
H8	2.1715	1.1005	2.7602	2.0300	2.6446	3.0747	2.5447		1.7956	3.0274	3.7948
H9	2.1742	1.1006	3.4889	2.0301	3.9386	2.5204	2.4615	1.7956		3.7948	4.3296
H10	2.1715	2.7602	1.1005	2.6446	2.0300	2.5447	3.0747	3.0274	3.7948		1.7956
H11	2.1742	3.4889	1.1006	3.9386	2.0301	2.4615	2.5204	3.7948	4.3296	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.821	C1	C2	H8	111.077
C1	C2	H9	111.294	C1	C3	F5	109.821
C1	C3	H10	111.077	C1	C3	H11	111.294
C2	C1	C3	113.144	C2	C1	H6	109.340
C2	C1	H7	108.820	C3	C1	H6	108.820
C3	C1	H7	109.340	F4	C2	H8	107.589
F4	C2	H9	107.596	F5	C3	H10	107.589
F5	C3	H11	107.596	H6	C1	H7	107.207
H8	C2	H9	109.331	H10	C3	H11	109.331

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

using model chemistry: PBEPBEultrafine/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	-0.189
2	C	0.105
3	C	0.105
4	F	-0.223
5	F	-0.223
6	H	0.087
7	H	0.087
8	H	0.061
9	H	0.065
10	H	0.061
11	H	0.065

	x	y	z
x	5.635	-0.009	0.000
y	-0.009	6.420	0.000
z	0.000	0.000	5.708

<r²>	132.022
(<r²>)^1/2	11.490

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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