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	hartrees
Energy at 0K	-317.383741
Energy at 298.15K
HF Energy	-317.102666
Nuclear repulsion energy	186.404898

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	3157	3036	22.15	43.78	0.73	0.85
2	A	3094	2976	3.94	266.24	0.02	0.03
3	A	3064	2947	8.54	96.91	0.12	0.22
4	A	1503	1445	0.15	7.04	0.74	0.85
5	A	1446	1391	9.44	4.74	0.73	0.84
6	A	1417	1363	5.78	0.89	0.07	0.13
7	A	1306	1256	0.74	10.44	0.61	0.76
8	A	1230	1183	0.93	3.95	0.58	0.74
9	A	1114	1072	16.11	1.49	0.75	0.86
10	A	983	945	52.57	4.82	0.70	0.83
11	A	877	844	1.71	12.24	0.05	0.09
12	A	527	507	3.38	0.61	0.64	0.78
13	A	242	233	4.63	0.34	0.18	0.31
14	A	83	80	4.40	0.12	0.73	0.85
15	B	3156	3036	18.59	45.55	0.75	0.86
16	B	3117	2998	27.06	56.70	0.75	0.86
17	B	3091	2973	48.08	38.76	0.75	0.86
18	B	1501	1444	4.37	0.17	0.75	0.86
19	B	1408	1354	9.45	0.06	0.75	0.86
20	B	1377	1324	3.10	0.49	0.75	0.86
21	B	1244	1197	5.97	0.44	0.75	0.86
22	B	1124	1081	7.47	1.04	0.75	0.86
23	B	1064	1024	98.93	2.89	0.75	0.86
24	B	948	912	49.06	3.19	0.75	0.86
25	B	776	747	4.53	0.96	0.75	0.86
26	B	413	397	8.69	0.31	0.75	0.86
27	B	177	170	10.55	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.967
C2	0.000	1.266	0.132
C3	0.000	-1.266	0.132
F4	1.202	1.338	-0.608
F5	-1.202	-1.338	-0.608
H6	0.888	-0.007	1.617
H7	-0.888	0.007	1.617
H8	-0.823	1.276	-0.593
H9	-0.043	2.164	0.760
H10	0.823	-1.276	-0.593
H11	0.043	-2.164	0.760

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5165	1.5165	2.3915	2.3915	1.1002	1.1002	2.1769	2.1748	2.1769	2.1748
C2	1.5165		2.5313	1.4137	2.9622	2.1480	2.1392	1.0966	1.0972	2.7680	3.4873
C3	1.5165	2.5313		2.9622	1.4137	2.1392	2.1480	2.7680	3.4873	1.0966	1.0972
F4	2.3915	1.4137	2.9622		3.5980	2.6194	3.3304	2.0262	2.0262	2.6417	3.9350
F5	2.3915	2.9622	1.4137	3.5980		3.3304	2.6194	2.6417	3.9350	2.0262	2.0262
H6	1.1002	2.1480	2.1392	2.6194	3.3304		1.7762	3.0751	2.5138	2.5485	2.4699
H7	1.1002	2.1392	2.1480	3.3304	2.6194	1.7762		2.5485	2.4699	3.0751	2.5138
H8	2.1769	1.0966	2.7680	2.0262	2.6417	3.0751	2.5485		1.7963	3.0367	3.7968
H9	2.1748	1.0972	3.4873	2.0262	3.9350	2.5138	2.4699	1.7963		3.7968	4.3297
H10	2.1769	2.7680	1.0966	2.6417	2.0262	2.5485	3.0751	3.0367	3.7968		1.7963
H11	2.1748	3.4873	1.0972	3.9350	2.0262	2.4699	2.5138	3.7968	4.3297	1.7963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.357	C1	C2	H8	111.828
C1	C2	H9	111.619	C1	C3	F5	109.357
C1	C3	H10	111.828	C1	C3	H11	111.619
C2	C1	C3	113.146	C2	C1	H6	109.318
C2	C1	H7	108.634	C3	C1	H6	108.634
C3	C1	H7	109.318	F4	C2	H8	106.957
F4	C2	H9	106.924	F5	C3	H10	106.957
F5	C3	H11	106.924	H6	C1	H7	107.648
H8	C2	H9	109.925	H10	C3	H11	109.925

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH2FCH2CH2F (1,3-difluoropropane)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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