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	hartrees
Energy at 0K	-317.391195
Energy at 298.15K
HF Energy	-317.391195
Nuclear repulsion energy	188.233765

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	3113	2992	30.93	48.36	0.66	0.79
2	A	3063	2943	3.84	294.72	0.00	0.01
3	A	3052	2933	3.40	46.42	0.53	0.69
4	A	1510	1451	0.60	10.24	0.71	0.83
5	A	1447	1391	9.47	5.54	0.74	0.85
6	A	1434	1378	6.89	1.39	0.11	0.19
7	A	1316	1264	0.99	13.73	0.67	0.80
8	A	1246	1197	0.47	5.40	0.64	0.78
9	A	1137	1093	26.17	1.75	0.71	0.83
10	A	1025	985	40.80	3.79	0.75	0.86
11	A	887	852	0.00	8.67	0.10	0.18
12	A	535	514	2.97	0.56	0.67	0.80
13	A	245	235	3.77	0.27	0.26	0.41
14	A	88	85	3.56	0.04	0.69	0.82
15	B	3116	2994	27.51	21.53	0.75	0.86
16	B	3098	2977	17.64	95.65	0.75	0.86
17	B	3058	2939	59.88	38.71	0.75	0.86
18	B	1509	1451	5.57	0.06	0.75	0.86
19	B	1414	1359	11.26	0.43	0.75	0.86
20	B	1389	1335	1.44	0.52	0.75	0.86
21	B	1263	1214	6.96	0.89	0.75	0.86
22	B	1126	1082	17.13	0.65	0.75	0.86
23	B	1107	1064	113.68	2.91	0.75	0.86
24	B	969	932	20.30	2.61	0.75	0.86
25	B	785	755	1.69	0.71	0.75	0.86
26	B	418	402	7.45	0.31	0.75	0.86
27	B	179	172	9.08	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.958
C2	0.000	1.258	0.125
C3	0.000	-1.258	0.125
F4	1.178	1.341	-0.599
F5	-1.178	-1.341	-0.599
H6	0.881	-0.005	1.606
H7	-0.881	0.005	1.606
H8	-0.829	1.257	-0.587
H9	-0.068	2.149	0.754
H10	0.829	-1.257	-0.587
H11	0.068	-2.149	0.754

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5088	1.5088	2.3690	2.3690	1.0941	1.0941	2.1577	2.1595	2.1577	2.1595
C2	1.5088		2.5154	1.3855	2.9437	2.1366	2.1313	1.0926	1.0927	2.7419	3.4646
C3	1.5088	2.5154		2.9437	1.3855	2.1313	2.1366	2.7419	3.4646	1.0926	1.0927
F4	2.3690	1.3855	2.9437		3.5701	2.6005	3.3004	2.0089	2.0089	2.6214	3.9040
F5	2.3690	2.9437	1.3855	3.5701		3.3004	2.6005	2.6214	3.9040	2.0089	2.0089
H6	1.0941	2.1366	2.1313	2.6005	3.3004		1.7629	3.0542	2.5029	2.5265	2.4467
H7	1.0941	2.1313	2.1366	3.3004	2.6005	1.7629		2.5265	2.4467	3.0542	2.5029
H8	2.1577	1.0926	2.7419	2.0089	2.6214	3.0542	2.5265		1.7811	3.0114	3.7684
H9	2.1595	1.0927	3.4646	2.0089	3.9040	2.5029	2.4467	1.7811		3.7684	4.2995
H10	2.1577	2.7419	1.0926	2.6214	2.0089	2.5265	3.0542	3.0114	3.7684		1.7811
H11	2.1595	3.4646	1.0927	3.9040	2.0089	2.4467	2.5029	3.7684	4.2995	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.799	C1	C2	H8	111.066
C1	C2	H9	111.206	C1	C3	F5	109.799
C1	C3	H10	111.066	C1	C3	H11	111.206
C2	C1	C3	112.938	C2	C1	H6	109.311
C2	C1	H7	108.890	C3	C1	H6	108.890
C3	C1	H7	109.311	F4	C2	H8	107.737
F4	C2	H9	107.734	F5	C3	H10	107.737
F5	C3	H11	107.734	H6	C1	H7	107.349
H8	C2	H9	109.178	H10	C3	H11	109.178

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

using model chemistry: PBE1PBE/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	-0.214
2	C	0.110
3	C	0.110
4	F	-0.240
5	F	-0.240
6	H	0.097
7	H	0.097
8	H	0.068
9	H	0.072
10	H	0.068
11	H	0.072

	x	y	z
x	5.365	-0.015	0.000
y	-0.015	6.060	0.000
z	0.000	0.000	5.425

<r²>	129.659
(<r²>)^1/2	11.387

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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