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	hartrees
Energy at 0K	-317.258233
Energy at 298.15K
HF Energy	-317.258233
Nuclear repulsion energy	186.582880

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	3022	3004	40.15	60.60	0.64	0.78
2	A	2977	2960	6.49	230.92	0.04	0.07
3	A	2963	2946	0.32	111.59	0.13	0.23
4	A	1426	1418	0.95	16.36	0.72	0.84
5	A	1375	1367	12.00	9.68	0.73	0.84
6	A	1371	1364	7.55	2.43	0.58	0.73
7	A	1258	1250	0.17	22.17	0.70	0.82
8	A	1190	1183	0.53	9.41	0.71	0.83
9	A	1081	1075	22.01	1.76	0.74	0.85
10	A	976	971	40.05	5.10	0.75	0.86
11	A	864	859	0.15	8.28	0.14	0.25
12	A	513	510	3.08	0.70	0.69	0.82
13	A	236	234	2.86	0.25	0.33	0.49
14	A	88	88	2.73	0.03	0.39	0.56
15	B	3033	3015	32.04	21.51	0.75	0.86
16	B	3015	2997	18.81	125.35	0.75	0.86
17	B	2963	2946	74.27	42.85	0.75	0.86
18	B	1431	1423	4.39	0.01	0.75	0.86
19	B	1350	1343	9.68	2.18	0.75	0.86
20	B	1325	1317	4.36	1.05	0.75	0.86
21	B	1202	1195	6.68	1.42	0.75	0.86
22	B	1084	1077	9.55	0.94	0.75	0.86
23	B	1054	1048	95.56	2.85	0.75	0.86
24	B	934	929	24.94	3.77	0.75	0.86
25	B	751	746	1.96	0.72	0.75	0.86
26	B	403	401	6.16	0.35	0.75	0.86
27	B	176	175	9.14	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.981
C2	0.000	1.263	0.134
C3	0.000	-1.263	0.134
F4	1.183	1.324	-0.620
F5	-1.183	-1.324	-0.620
H6	0.895	-0.005	1.640
H7	-0.895	0.005	1.640
H8	-0.858	1.252	-0.573
H9	-0.058	2.176	0.765
H10	0.858	-1.252	-0.573
H11	0.058	-2.176	0.765

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5210	1.5210	2.3913	2.3913	1.1114	1.1114	2.1722	2.1875	2.1722	2.1875
C2	1.5210		2.5259	1.4042	2.9431	2.1626	2.1570	1.1115	1.1114	2.7493	3.4968
C3	1.5210	2.5259		2.9431	1.4042	2.1570	2.1626	2.7493	3.4968	1.1115	1.1114
F4	2.3913	1.4042	2.9431		3.5515	2.6375	3.3418	2.0427	2.0453	2.5969	3.9289
F5	2.3913	2.9431	1.4042	3.5515		3.3418	2.6375	2.5969	3.9289	2.0427	2.0453
H6	1.1114	2.1626	2.1570	2.6375	3.3418		1.7906	3.0901	2.5357	2.5402	2.4862
H7	1.1114	2.1570	2.1626	3.3418	2.6375	1.7906		2.5402	2.4862	3.0901	2.5357
H8	2.1722	1.1115	2.7493	2.0427	2.5969	3.0901	2.5402		1.8122	3.0349	3.7917
H9	2.1875	1.1114	3.4968	2.0453	3.9289	2.5357	2.4862	1.8122		3.7917	4.3535
H10	2.1722	2.7493	1.1115	2.5969	2.0427	2.5402	3.0901	3.0349	3.7917		1.8122
H11	2.1875	3.4968	1.1114	3.9289	2.0453	2.4862	2.5357	3.7917	4.3535	1.8122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.600	C1	C2	H8	110.239
C1	C2	H9	111.454	C1	C3	F5	109.600
C1	C3	H10	110.239	C1	C3	H11	111.454
C2	C1	C3	112.270	C2	C1	H6	109.495
C2	C1	H7	109.060	C3	C1	H6	109.060
C3	C1	H7	109.495	F4	C2	H8	108.013
F4	C2	H9	108.226	F5	C3	H10	108.013
F5	C3	H11	108.226	H6	C1	H7	107.335
H8	C2	H9	109.222	H10	C3	H11	109.222

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

using model chemistry: PBEPBEultrafine/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	-0.113
2	C	0.186
3	C	0.186
4	F	-0.224
5	F	-0.224
6	H	0.035
7	H	0.035
8	H	0.035
9	H	0.025
10	H	0.035
11	H	0.025

	x	y	z
x	5.108	-0.056	0.000
y	-0.056	5.858	0.000
z	0.000	0.000	5.195

<r²>	130.422
(<r²>)^1/2	11.420

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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