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	hartrees
Energy at 0K	-317.295897
Energy at 298.15K
HF Energy	-317.295897
Nuclear repulsion energy	185.180672

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	3049	3031	25.73	49.25	0.68	0.81
2	A	2990	2972	4.16	331.94	0.01	0.02
3	A	2977	2959	5.57	73.40	0.22	0.36
4	A	1432	1423	0.15	8.20	0.71	0.83
5	A	1376	1367	10.47	4.95	0.75	0.86
6	A	1351	1343	4.83	0.85	0.11	0.19
7	A	1253	1245	0.67	11.01	0.62	0.76
8	A	1179	1172	0.50	4.28	0.61	0.76
9	A	1071	1064	16.66	1.37	0.75	0.86
10	A	949	943	50.56	4.57	0.72	0.84
11	A	853	848	1.18	10.67	0.06	0.11
12	A	507	504	2.77	0.62	0.68	0.81
13	A	233	232	4.12	0.38	0.18	0.30
14	A	80	80	3.89	0.13	0.73	0.84
15	B	3050	3031	20.55	39.97	0.75	0.86
16	B	3028	3009	18.78	84.33	0.75	0.86
17	B	2986	2968	58.04	34.63	0.75	0.86
18	B	1430	1421	5.48	0.25	0.75	0.86
19	B	1343	1335	8.39	0.29	0.75	0.86
20	B	1313	1305	2.40	0.54	0.75	0.86
21	B	1192	1185	4.99	0.63	0.75	0.86
22	B	1081	1074	7.34	0.70	0.75	0.86
23	B	1023	1017	103.43	2.81	0.75	0.86
24	B	914	909	44.62	3.18	0.75	0.86
25	B	745	741	2.89	0.83	0.75	0.86
26	B	398	396	7.92	0.30	0.75	0.86
27	B	165	164	9.00	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.959
C2	0.000	1.273	0.128
C3	0.000	-1.273	0.128
F4	1.214	1.368	-0.602
F5	-1.214	-1.368	-0.602
H6	0.892	-0.008	1.617
H7	-0.892	0.008	1.617
H8	-0.823	1.280	-0.612
H9	-0.064	2.174	0.767
H10	0.823	-1.280	-0.612
H11	0.064	-2.174	0.767

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5199	1.5199	2.4046	2.4046	1.1085	1.1085	2.1870	2.1834	2.1870	2.1834
C2	1.5199		2.5457	1.4200	2.9972	2.1572	2.1472	1.1066	1.1069	2.7827	3.5063
C3	1.5199	2.5457		2.9972	1.4200	2.1472	2.1572	2.7827	3.5063	1.1066	1.1069
F4	2.4046	1.4200	2.9972		3.6589	2.6308	3.3478	2.0392	2.0394	2.6775	3.9681
F5	2.4046	2.9972	1.4200	3.6589		3.3478	2.6308	2.6775	3.9681	2.0392	2.0394
H6	1.1085	2.1572	2.1472	2.6308	3.3478		1.7842	3.0933	2.5297	2.5668	2.4690
H7	1.1085	2.1472	2.1572	3.3478	2.6308	1.7842		2.5668	2.4690	3.0933	2.5297
H8	2.1870	1.1066	2.7827	2.0392	2.6775	3.0933	2.5668		1.8101	3.0442	3.8240
H9	2.1834	1.1069	3.5063	2.0394	3.9681	2.5297	2.4690	1.8101		3.8240	4.3500
H10	2.1870	2.7827	1.1066	2.6775	2.0392	2.5668	3.0933	3.0442	3.8240		1.8101
H11	2.1834	3.5063	1.1069	3.9681	2.0394	2.4690	2.5297	3.8240	4.3500	1.8101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.707	C1	C2	H8	111.780
C1	C2	H9	111.481	C1	C3	F5	109.707
C1	C3	H10	111.780	C1	C3	H11	111.481
C2	C1	C3	113.748	C2	C1	H6	109.318
C2	C1	H7	108.542	C3	C1	H6	108.542
C3	C1	H7	109.318	F4	C2	H8	106.970
F4	C2	H9	106.969	F5	C3	H10	106.970
F5	C3	H11	106.969	H6	C1	H7	107.170
H8	C2	H9	109.719	H10	C3	H11	109.719

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.640
2	C	0.955
3	C	0.955
4	F	-0.423
5	F	-0.423
6	H	-0.275
7	H	-0.275
8	H	-0.285
9	H	-0.292
10	H	-0.285
11	H	-0.292

	x	y	z
x	6.300	0.082	0.000
y	0.082	6.979	0.000
z	0.000	0.000	6.276

<r²>	134.136
(<r²>)^1/2	11.582

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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