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	hartrees
Energy at 0K	-317.237349
Energy at 298.15K
HF Energy	-317.237349
Nuclear repulsion energy	187.220300

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	3032	2982	45.56	48.01	0.70	0.82
2	A	2991	2941	7.79	195.61	0.04	0.07
3	A	2978	2929	0.02	89.47	0.17	0.29
4	A	1493	1468	1.23	18.37	0.71	0.83
5	A	1440	1417	7.39	11.28	0.75	0.86
6	A	1410	1387	13.51	3.70	0.73	0.84
7	A	1283	1262	0.00	27.65	0.71	0.83
8	A	1217	1197	0.37	11.39	0.72	0.83
9	A	1100	1081	20.99	1.46	0.72	0.84
10	A	997	980	37.62	5.38	0.71	0.83
11	A	866	851	0.00	8.91	0.17	0.29
12	A	529	520	2.97	0.72	0.72	0.84
13	A	241	237	2.93	0.21	0.29	0.45
14	A	88	86	2.42	0.02	0.49	0.66
15	B	3043	2993	41.39	17.21	0.75	0.86
16	B	3024	2974	18.34	110.41	0.75	0.86
17	B	2978	2929	81.52	41.80	0.75	0.86
18	B	1497	1473	4.27	0.07	0.75	0.86
19	B	1378	1356	13.18	4.57	0.75	0.86
20	B	1362	1340	3.41	0.81	0.75	0.86
21	B	1226	1206	5.75	1.54	0.75	0.86
22	B	1105	1087	19.71	0.47	0.75	0.86
23	B	1071	1053	79.28	3.57	0.75	0.86
24	B	953	937	20.17	4.24	0.75	0.86
25	B	763	751	1.36	0.72	0.75	0.86
26	B	406	399	5.63	0.30	0.75	0.86
27	B	191	188	9.35	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.994
C2	0.000	1.264	0.144
C3	0.000	-1.264	0.144
F4	1.161	1.299	-0.638
F5	-1.161	-1.299	-0.638
H6	0.891	-0.005	1.649
H7	-0.891	0.005	1.649
H8	-0.874	1.270	-0.532
H9	-0.025	2.172	0.775
H10	0.874	-1.270	-0.532
H11	0.025	-2.172	0.775

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5228	1.5228	2.3875	2.3875	1.1057	1.1057	2.1692	2.1828	2.1692	2.1828
C2	1.5228		2.5271	1.4007	2.9199	2.1605	2.1543	1.1051	1.1058	2.7639	3.4926
C3	1.5228	2.5271		2.9199	1.4007	2.1543	2.1605	2.7639	3.4926	1.1051	1.1058
F4	2.3875	1.4007	2.9199		3.4843	2.6466	3.3340	2.0384	2.0409	2.5867	3.9156
F5	2.3875	2.9199	1.4007	3.4843		3.3340	2.6466	2.5867	3.9156	2.0384	2.0409
H6	1.1057	2.1605	2.1543	2.6466	3.3340		1.7822	3.0817	2.5182	2.5207	2.4915
H7	1.1057	2.1543	2.1605	3.3340	2.6466	1.7822		2.5207	2.4915	3.0817	2.5182
H8	2.1692	1.1051	2.7639	2.0384	2.5867	3.0817	2.5207		1.8006	3.0833	3.7893
H9	2.1828	1.1058	3.4926	2.0409	3.9156	2.5182	2.4915	1.8006		3.7893	4.3435
H10	2.1692	2.7639	1.1051	2.5867	2.0384	2.5207	3.0817	3.0833	3.7893		1.8006
H11	2.1828	3.4926	1.1058	3.9156	2.0409	2.4915	2.5182	3.7893	4.3435	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.431	C1	C2	H8	110.251
C1	C2	H9	111.291	C1	C3	F5	109.431
C1	C3	H10	110.251	C1	C3	H11	111.291
C2	C1	C3	112.143	C2	C1	H6	109.538
C2	C1	H7	109.054	C3	C1	H6	109.054
C3	C1	H7	109.538	F4	C2	H8	108.295
F4	C2	H9	108.447	F5	C3	H10	108.295
F5	C3	H11	108.447	H6	C1	H7	107.399
H8	C2	H9	109.056	H10	C3	H11	109.056

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.363
2	C	-0.001
3	C	-0.001
4	F	-0.286
5	F	-0.286
6	H	0.165
7	H	0.165
8	H	0.158
9	H	0.145
10	H	0.158
11	H	0.145

	x	y	z
x	4.956	-0.003	0.000
y	-0.003	5.609	0.000
z	0.000	0.000	4.992

<r²>	128.764
(<r²>)^1/2	11.347

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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