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	hartrees
Energy at 0K	-317.333726
Energy at 298.15K
HF Energy	-317.072631
Nuclear repulsion energy	187.779119

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	3143	3012	34.91	56.27	0.73	0.84
2	A	3084	2956	4.31	257.55	0.00	0.01
3	A	3068	2941	6.49	49.07	0.52	0.68
4	A	1502	1439	0.64	14.39	0.74	0.85
5	A	1448	1388	11.39	9.03	0.70	0.82
6	A	1438	1379	8.95	1.80	0.41	0.58
7	A	1313	1259	0.24	20.66	0.70	0.82
8	A	1243	1191	1.09	8.18	0.70	0.82
9	A	1128	1081	21.68	2.13	0.73	0.84
10	A	1014	972	42.23	4.94	0.75	0.86
11	A	890	853	0.34	9.32	0.12	0.21
12	A	535	513	3.68	0.66	0.68	0.81
13	A	246	236	3.47	0.24	0.27	0.43
14	A	89	85	3.40	0.02	0.50	0.67
15	B	3144	3014	34.71	34.20	0.75	0.86
16	B	3121	2992	19.09	94.81	0.75	0.86
17	B	3080	2952	66.89	44.73	0.75	0.86
18	B	1505	1443	3.22	0.01	0.75	0.86
19	B	1421	1362	12.34	0.85	0.75	0.86
20	B	1390	1332	4.64	0.86	0.75	0.86
21	B	1257	1205	7.82	0.97	0.75	0.86
22	B	1130	1083	10.30	1.17	0.75	0.86
23	B	1098	1052	94.45	3.47	0.75	0.86
24	B	970	930	28.56	3.53	0.75	0.86
25	B	785	752	3.10	0.87	0.75	0.86
26	B	417	400	7.19	0.33	0.75	0.86
27	B	189	181	10.63	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.983
C2	0.000	1.257	0.135
C3	0.000	-1.257	0.135
F4	1.173	1.303	-0.621
F5	-1.173	-1.303	-0.621
H6	0.890	-0.004	1.634
H7	-0.890	0.004	1.634
H8	-0.852	1.253	-0.561
H9	-0.040	2.164	0.758
H10	0.852	-1.253	-0.561
H11	0.040	-2.164	0.758

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5166	1.5166	2.3771	2.3771	1.1024	1.1024	2.1637	2.1762	2.1637	2.1762
C2	1.5166		2.5147	1.3970	2.9167	2.1514	2.1468	1.1003	1.1007	2.7409	3.4779
C3	1.5166	2.5147		2.9167	1.3970	2.1468	2.1514	2.7409	3.4779	1.1003	1.1007
F4	2.3771	1.3970	2.9167		3.5077	2.6222	3.3215	2.0266	2.0287	2.5774	3.9002
F5	2.3771	2.9167	1.3970	3.5077		3.3215	2.6222	2.5774	3.9002	2.0266	2.0287
H6	1.1024	2.1514	2.1468	2.6222	3.3215		1.7798	3.0712	2.5165	2.5261	2.4811
H7	1.1024	2.1468	2.1514	3.3215	2.6222	1.7798		2.5261	2.4811	3.0712	2.5165
H8	2.1637	1.1003	2.7409	2.0266	2.5774	3.0712	2.5261		1.7971	3.0302	3.7700
H9	2.1762	1.1007	3.4779	2.0287	3.9002	2.5165	2.4811	1.7971		3.7700	4.3290
H10	2.1637	2.7409	1.1003	2.5774	2.0266	2.5261	3.0712	3.0302	3.7700		1.7971
H11	2.1762	3.4779	1.1007	3.9002	2.0287	2.4811	2.5165	3.7700	4.3290	1.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.283	C1	C2	H8	110.536
C1	C2	H9	111.514	C1	C3	F5	109.283
C1	C3	H10	110.536	C1	C3	H11	111.514
C2	C1	C3	112.007	C2	C1	H6	109.451
C2	C1	H7	109.087	C3	C1	H6	109.087
C3	C1	H7	109.451	F4	C2	H8	107.897
F4	C2	H9	108.044	F5	C3	H10	107.897
F5	C3	H11	108.044	H6	C1	H7	107.658
H8	C2	H9	109.464	H10	C3	H11	109.464

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

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

States and conformations

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