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	hartrees
Energy at 0K	-317.657296
Energy at 298.15K
HF Energy	-317.657296
Nuclear repulsion energy	186.039447

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	3120	3018	30.15	46.59	0.73	0.84
2	A	3061	2961	4.58	295.62	0.01	0.03
3	A	3036	2937	9.69	88.72	0.16	0.28
4	A	1500	1451	0.09	7.71	0.72	0.84
5	A	1446	1399	7.65	5.12	0.75	0.85
6	A	1406	1360	6.47	0.86	0.08	0.15
7	A	1297	1255	0.60	10.92	0.62	0.77
8	A	1221	1181	0.77	4.17	0.61	0.76
9	A	1105	1068	16.13	1.36	0.75	0.86
10	A	975	943	53.17	4.73	0.71	0.83
11	A	867	838	1.03	12.00	0.06	0.11
12	A	516	499	3.17	0.61	0.67	0.81
13	A	231	224	4.39	0.35	0.19	0.32
14	A	81	79	4.16	0.12	0.73	0.85
15	B	3119	3017	25.49	45.84	0.75	0.86
16	B	3086	2985	31.57	68.01	0.75	0.86
17	B	3057	2957	57.59	40.30	0.75	0.86
18	B	1498	1449	3.22	0.20	0.75	0.86
19	B	1393	1347	8.09	0.12	0.75	0.86
20	B	1367	1323	4.23	0.49	0.75	0.86
21	B	1233	1193	5.29	0.53	0.75	0.86
22	B	1112	1076	8.07	0.95	0.75	0.86
23	B	1054	1020	103.23	2.76	0.75	0.86
24	B	940	909	47.01	3.17	0.75	0.86
25	B	767	742	3.90	0.94	0.75	0.86
26	B	401	388	8.21	0.29	0.75	0.86
27	B	165	160	9.85	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.964
C2	0.000	1.270	0.131
C3	0.000	-1.270	0.131
F4	1.205	1.349	-0.606
F5	-1.205	-1.349	-0.606
H6	0.888	-0.008	1.614
H7	-0.888	0.008	1.614
H8	-0.820	1.282	-0.599
H9	-0.045	2.167	0.762
H10	0.820	-1.282	-0.599
H11	0.045	-2.167	0.762

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5190	1.5190	2.3950	2.3950	1.1009	1.1009	2.1813	2.1772	2.1813	2.1772
C2	1.5190		2.5400	1.4147	2.9754	2.1503	2.1407	1.0976	1.0983	2.7778	3.4952
C3	1.5190	2.5400		2.9754	1.4147	2.1407	2.1503	2.7778	3.4952	1.0976	1.0983
F4	2.3950	1.4147	2.9754		3.6179	2.6211	3.3331	2.0266	2.0263	2.6587	3.9472
F5	2.3950	2.9754	1.4147	3.6179		3.3331	2.6211	2.6587	3.9472	2.0266	2.0263
H6	1.1009	2.1503	2.1407	2.6211	3.3331		1.7765	3.0790	2.5159	2.5544	2.4696
H7	1.1009	2.1407	2.1503	3.3331	2.6211	1.7765		2.5544	2.4696	3.0790	2.5159
H8	2.1813	1.0976	2.7778	2.0266	2.6587	3.0790	2.5544		1.7992	3.0434	3.8077
H9	2.1772	1.0983	3.4952	2.0263	3.9472	2.5159	2.4696	1.7992		3.8077	4.3356
H10	2.1813	2.7778	1.0976	2.6587	2.0266	2.5544	3.0790	3.0434	3.8077		1.7992
H11	2.1772	3.4952	1.0983	3.9472	2.0263	2.4696	2.5159	3.8077	4.3356	1.7992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.398	C1	C2	H8	111.939
C1	C2	H9	111.567	C1	C3	F5	109.398
C1	C3	H10	111.939	C1	C3	H11	111.567
C2	C1	C3	113.455	C2	C1	H6	109.282
C2	C1	H7	108.538	C3	C1	H6	108.538
C3	C1	H7	109.282	F4	C2	H8	106.863
F4	C2	H9	106.799	F5	C3	H10	106.863
F5	C3	H11	106.799	H6	C1	H7	107.585
H8	C2	H9	110.032	H10	C3	H11	110.032

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

using model chemistry: TPSSh/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	0.409
2	C	0.883
3	C	0.883
4	F	-0.464
5	F	-0.464
6	H	-0.177
7	H	-0.177
8	H	-0.220
9	H	-0.226
10	H	-0.220
11	H	-0.226

	x	y	z
x	6.030	0.080	0.000
y	0.080	6.659	0.000
z	0.000	0.000	6.008

<r²>	132.509
(<r²>)^1/2	11.511

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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