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	hartrees
Energy at 0K	-317.559462
Energy at 298.15K
HF Energy	-317.559462
Nuclear repulsion energy	186.247203

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	3042	2999	41.70	46.33	0.71	0.83
2	A	2993	2951	6.45	315.54	0.01	0.01
3	A	2982	2940	4.66	50.09	0.57	0.73
4	A	1483	1463	0.41	11.19	0.70	0.83
5	A	1427	1407	6.21	5.90	0.75	0.86
6	A	1402	1382	8.04	1.79	0.23	0.37
7	A	1287	1269	0.37	14.27	0.67	0.80
8	A	1216	1199	0.82	6.21	0.68	0.81
9	A	1097	1082	13.65	1.65	0.71	0.83
10	A	965	951	52.93	4.10	0.75	0.86
11	A	847	835	0.09	8.90	0.09	0.17
12	A	522	514	3.11	0.66	0.68	0.81
13	A	244	241	3.46	0.35	0.29	0.45
14	A	86	85	3.57	0.06	0.71	0.83
15	B	3044	3002	36.92	27.00	0.75	0.86
16	B	3024	2982	22.90	102.04	0.75	0.86
17	B	2988	2946	73.69	40.47	0.75	0.86
18	B	1482	1461	3.47	0.08	0.75	0.86
19	B	1375	1356	10.17	1.03	0.75	0.86
20	B	1362	1343	0.51	0.33	0.75	0.86
21	B	1229	1212	5.36	1.27	0.75	0.86
22	B	1092	1077	12.72	0.43	0.75	0.86
23	B	1037	1023	95.91	2.46	0.75	0.86
24	B	937	924	41.63	3.07	0.75	0.86
25	B	766	755	4.02	1.03	0.75	0.86
26	B	411	405	7.49	0.37	0.75	0.86
27	B	179	177	8.61	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.960
C2	0.000	1.270	0.127
C3	0.000	-1.270	0.127
F4	1.198	1.367	-0.602
F5	-1.198	-1.367	-0.602
H6	0.884	-0.007	1.611
H7	-0.884	0.007	1.611
H8	-0.825	1.272	-0.594
H9	-0.070	2.160	0.763
H10	0.825	-1.272	-0.594
H11	0.070	-2.160	0.763

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5191	1.5191	2.3966	2.3966	1.0973	1.0973	2.1707	2.1704	2.1707	2.1704
C2	1.5191		2.5408	1.4056	2.9868	2.1479	2.1395	1.0955	1.0961	2.7683	3.4899
C3	1.5191	2.5408		2.9868	1.4056	2.1395	2.1479	2.7683	3.4899	1.0955	1.0961
F4	2.3966	1.4056	2.9868		3.6345	2.6236	3.3283	2.0250	2.0250	2.6649	3.9468
F5	2.3966	2.9868	1.4056	3.6345		3.3283	2.6236	2.6649	3.9468	2.0250	2.0250
H6	1.0973	2.1479	2.1395	2.6236	3.3283		1.7672	3.0681	2.5149	2.5419	2.4530
H7	1.0973	2.1395	2.1479	3.3283	2.6236	1.7672		2.5419	2.4530	3.0681	2.5149
H8	2.1707	1.0955	2.7683	2.0250	2.6649	3.0681	2.5419		1.7890	3.0321	3.7976
H9	2.1704	1.0961	3.4899	2.0250	3.9468	2.5149	2.4530	1.7890		3.7976	4.3230
H10	2.1707	2.7683	1.0955	2.6649	2.0250	2.5419	3.0681	3.0321	3.7976		1.7890
H11	2.1704	3.4899	1.0961	3.9468	2.0250	2.4530	2.5149	3.7976	4.3230	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.991	C1	C2	H8	111.212
C1	C2	H9	111.154	C1	C3	F5	109.991
C1	C3	H10	111.212	C1	C3	H11	111.154
C2	C1	C3	113.501	C2	C1	H6	109.297
C2	C1	H7	108.645	C3	C1	H6	108.645
C3	C1	H7	109.297	F4	C2	H8	107.473
F4	C2	H9	107.437	F5	C3	H10	107.473
F5	C3	H11	107.437	H6	C1	H7	107.272
H8	C2	H9	109.432	H10	C3	H11	109.432

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

using model chemistry: B97D3/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	-0.151
2	C	0.132
3	C	0.132
4	F	-0.243
5	F	-0.243
6	H	0.075
7	H	0.075
8	H	0.055
9	H	0.057
10	H	0.055
11	H	0.057

	x	y	z
x	5.569	0.002	0.000
y	0.002	6.321	0.000
z	0.000	0.000	5.630

<r²>	132.560
(<r²>)^1/2	11.513

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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