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	hartrees
Energy at 0K	-317.284547
Energy at 298.15K
HF Energy	-317.284547
Nuclear repulsion energy	188.287759

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	3131	3010	33.06	57.91	0.69	0.82
2	A	3074	2956	4.86	277.03	0.01	0.01
3	A	3063	2945	3.01	41.16	0.69	0.81
4	A	1482	1425	0.86	14.47	0.73	0.84
5	A	1429	1374	20.78	6.07	0.60	0.75
6	A	1424	1369	0.67	4.59	0.71	0.83
7	A	1305	1255	0.52	20.48	0.70	0.82
8	A	1236	1189	0.50	7.96	0.69	0.82
9	A	1131	1087	30.62	1.83	0.72	0.83
10	A	1025	985	36.41	4.70	0.75	0.86
11	A	897	862	0.09	8.56	0.13	0.23
12	A	533	513	3.32	0.63	0.69	0.81
13	A	242	233	3.45	0.23	0.29	0.45
14	A	90	87	3.27	0.02	0.40	0.57
15	B	3135	3014	31.32	19.01	0.75	0.86
16	B	3118	2998	14.76	115.43	0.75	0.86
17	B	3068	2949	65.53	42.89	0.75	0.86
18	B	1486	1428	4.71	0.01	0.75	0.86
19	B	1413	1359	12.65	0.96	0.75	0.86
20	B	1374	1321	4.47	0.93	0.75	0.86
21	B	1251	1203	7.88	0.95	0.75	0.86
22	B	1125	1082	8.71	1.31	0.75	0.86
23	B	1113	1070	112.06	3.07	0.75	0.86
24	B	971	933	20.60	3.22	0.75	0.86
25	B	779	749	1.66	0.69	0.75	0.86
26	B	416	400	6.90	0.32	0.75	0.86
27	B	182	175	10.09	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.975
C2	0.000	1.255	0.132
C3	0.000	-1.255	0.132
F4	1.168	1.312	-0.615
F5	-1.168	-1.312	-0.615
H6	0.889	-0.004	1.628
H7	-0.889	0.004	1.628
H8	-0.852	1.249	-0.567
H9	-0.052	2.160	0.758
H10	0.852	-1.249	-0.567
H11	0.052	-2.160	0.758

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5110	1.5110	2.3689	2.3689	1.1028	1.1028	2.1590	2.1712	2.1590	2.1712
C2	1.5110		2.5090	1.3878	2.9169	2.1471	2.1422	1.1020	1.1020	2.7350	3.4717
C3	1.5110	2.5090		2.9169	1.3878	2.1422	2.1471	2.7350	3.4717	1.1020	1.1020
F4	2.3689	1.3878	2.9169		3.5126	2.6153	3.3120	2.0209	2.0232	2.5804	3.8967
F5	2.3689	2.9169	1.3878	3.5126		3.3120	2.6153	2.5804	3.8967	2.0209	2.0232
H6	1.1028	2.1471	2.1422	2.6153	3.3120		1.7774	3.0684	2.5145	2.5234	2.4704
H7	1.1028	2.1422	2.1471	3.3120	2.6153	1.7774		2.5234	2.4704	3.0684	2.5145
H8	2.1590	1.1020	2.7350	2.0209	2.5804	3.0684	2.5234		1.7964	3.0228	3.7671
H9	2.1712	1.1020	3.4717	2.0232	3.8967	2.5145	2.4704	1.7964		3.7671	4.3209
H10	2.1590	2.7350	1.1020	2.5804	2.0209	2.5234	3.0684	3.0228	3.7671		1.7964
H11	2.1712	3.4717	1.1020	3.8967	2.0232	2.4704	2.5145	3.7671	4.3209	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.539	C1	C2	H8	110.454
C1	C2	H9	111.428	C1	C3	F5	109.539
C1	C3	H10	110.454	C1	C3	H11	111.428
C2	C1	C3	112.245	C2	C1	H6	109.466
C2	C1	H7	109.083	C3	C1	H6	109.083
C3	C1	H7	109.466	F4	C2	H8	107.978
F4	C2	H9	108.154	F5	C3	H10	107.978
F5	C3	H11	108.154	H6	C1	H7	107.377
H8	C2	H9	109.195	H10	C3	H11	109.195

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

using model chemistry: PBE1PBE/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	-0.158
2	C	0.199
3	C	0.199
4	F	-0.257
5	F	-0.257
6	H	0.050
7	H	0.050
8	H	0.049
9	H	0.038
10	H	0.049
11	H	0.038

	x	y	z
x	4.872	-0.054	0.000
y	-0.054	5.528	0.000
z	0.000	0.000	4.949

<r²>	128.337
(<r²>)^1/2	11.329

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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