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	hartrees
Energy at 0K	-317.612645
Energy at 298.15K
HF Energy	-317.612645
Nuclear repulsion energy	187.627652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	2984	31.40
2	A	3053	2936	4.17
3	A	3041	2924	4.08
4	A	1509	1451	0.54
5	A	1448	1392	8.35
6	A	1429	1374	7.28
7	A	1313	1262	0.88
8	A	1242	1194	0.59
9	A	1128	1084	21.83
10	A	1012	973	45.07
11	A	876	843	0.00
12	A	531	511	2.99
13	A	243	233	3.81
14	A	87	84	3.70
15	B	3105	2985	27.58
16	B	3085	2967	18.82
17	B	3048	2931	60.17
18	B	1508	1450	5.14
19	B	1407	1353	10.67
20	B	1387	1334	1.26
21	B	1258	1210	6.39
22	B	1119	1076	15.32
23	B	1090	1048	112.26
24	B	964	927	24.85
25	B	782	752	2.13
26	B	416	400	7.58
27	B	176	169	9.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.956
C2	0.000	1.263	0.125
C3	0.000	-1.263	0.125
F4	1.184	1.354	-0.599
F5	-1.184	-1.354	-0.599
H6	0.881	-0.005	1.605
H7	-0.881	0.005	1.605
H8	-0.826	1.266	-0.589
H9	-0.069	2.151	0.758
H10	0.826	-1.266	-0.589
H11	0.069	-2.151	0.758

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5114	1.5114	2.3772	2.3772	1.0938	1.0938	2.1615	2.1609	2.1615	2.1609
C2	1.5114		2.5253	1.3908	2.9615	2.1382	2.1321	1.0920	1.0924	2.7542	3.4721
C3	1.5114	2.5253		2.9615	1.3908	2.1321	2.1382	2.7542	3.4721	1.0920	1.0924
F4	2.3772	1.3908	2.9615		3.5965	2.6064	3.3070	2.0117	2.0115	2.6437	3.9194
F5	2.3772	2.9615	1.3908	3.5965		3.3070	2.6064	2.6437	3.9194	2.0117	2.0115
H6	1.0938	2.1382	2.1321	2.6064	3.3070		1.7614	3.0563	2.5034	2.5310	2.4452
H7	1.0938	2.1321	2.1382	3.3070	2.6064	1.7614		2.5310	2.4452	3.0563	2.5034
H8	2.1615	1.0920	2.7542	2.0117	2.6437	3.0563	2.5310		1.7804	3.0227	3.7799
H9	2.1609	1.0924	3.4721	2.0115	3.9194	2.5034	2.4452	1.7804		3.7799	4.3035
H10	2.1615	2.7542	1.0920	2.6437	2.0117	2.5310	3.0563	3.0227	3.7799		1.7804
H11	2.1609	3.4721	1.0924	3.9194	2.0115	2.4452	2.5034	3.7799	4.3035	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.920	C1	C2	H8	111.225
C1	C2	H9	111.151	C1	C3	F5	109.920
C1	C3	H10	111.225	C1	C3	H11	111.151
C2	C1	C3	113.316	C2	C1	H6	109.262
C2	C1	H7	108.790	C3	C1	H6	108.790
C3	C1	H7	109.262	F4	C2	H8	107.635
F4	C2	H9	107.595	F5	C3	H10	107.635
F5	C3	H11	107.595	H6	C1	H7	107.244
H8	C2	H9	109.182	H10	C3	H11	109.182

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

using model chemistry: B3PW91/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	-0.194
2	C	0.130
3	C	0.130
4	F	-0.247
5	F	-0.247
6	H	0.089
7	H	0.089
8	H	0.062
9	H	0.064
10	H	0.062
11	H	0.064

<r²>	130.667
(<r²>)^1/2	11.431

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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