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	hartrees
Energy at 0K	-68.884796
Energy at 298.15K
HF Energy	-68.884796
Nuclear repulsion energy	105.536672

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	3127	3048	35.69	49.32	0.74	0.85
2	A	3049	2971	2.18	243.25	0.01	0.03
3	A	3009	2932	13.68	85.46	0.19	0.31
4	A	1518	1479	0.61	16.22	0.75	0.85
5	A	1478	1440	12.00	9.47	0.75	0.86
6	A	1421	1384	6.49	2.65	0.66	0.79
7	A	1298	1265	0.01	24.53	0.68	0.81
8	A	1210	1179	0.99	14.92	0.74	0.85
9	A	1107	1079	6.95	3.26	0.71	0.83
10	A	940	916	45.00	8.20	0.75	0.86
11	A	852	830	3.89	13.43	0.05	0.10
12	A	510	497	4.03	1.05	0.70	0.83
13	A	239	233	7.31	0.50	0.27	0.42
14	A	81	79	6.95	0.11	0.75	0.86
15	B	3126	3046	26.38	51.86	0.75	0.86
16	B	3067	2989	47.73	57.04	0.75	0.86
17	B	3043	2965	51.17	56.91	0.75	0.86
18	B	1517	1479	6.82	0.22	0.75	0.86
19	B	1411	1375	3.89	0.95	0.75	0.86
20	B	1393	1358	12.14	2.71	0.75	0.86
21	B	1214	1183	4.94	2.37	0.75	0.86
22	B	1122	1094	8.70	2.11	0.75	0.86
23	B	1053	1026	56.47	3.16	0.75	0.86
24	B	924	901	63.13	4.87	0.75	0.86
25	B	778	758	10.34	2.67	0.75	0.86
26	B	398	388	10.89	0.56	0.75	0.86
27	B	162	158	15.40	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.975
C2	0.000	1.278	0.129
C3	0.000	-1.278	0.129
F4	1.271	1.347	-0.605
F5	-1.271	-1.347	-0.605
H6	0.887	-0.003	1.624
H7	-0.887	0.003	1.624
H8	-0.793	1.276	-0.626
H9	-0.049	2.183	0.744
H10	0.793	-1.276	-0.626
H11	0.049	-2.183	0.744

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5329	1.5329	2.4340	2.4340	1.0994	1.0994	2.1951	2.1956	2.1951	2.1956
C2	1.5329		2.5564	1.4687	3.0074	2.1602	2.1560	1.0944	1.0954	2.7787	3.5157
C3	1.5329	2.5564		3.0074	1.4687	2.1560	2.1602	2.7787	3.5157	1.0944	1.0954
F4	2.4340	1.4687	3.0074		3.7035	2.6343	3.3808	2.0647	2.0636	2.6663	3.9717
F5	2.4340	3.0074	1.4687	3.7035		3.3808	2.6343	2.6663	3.9717	2.0647	2.0636
H6	1.0994	2.1602	2.1560	2.6343	3.3808		1.7744	3.0857	2.5358	2.5865	2.4955
H7	1.0994	2.1560	2.1602	3.3808	2.6343	1.7744		2.5865	2.4955	3.0857	2.5358
H8	2.1951	1.0944	2.7787	2.0647	2.6663	3.0857	2.5865		1.8037	3.0044	3.8142
H9	2.1956	1.0954	3.5157	2.0636	3.9717	2.5358	2.4955	1.8037		3.8142	4.3669
H10	2.1951	2.7787	1.0944	2.6663	2.0647	2.5865	3.0857	3.0044	3.8142		1.8037
H11	2.1956	3.5157	1.0954	3.9717	2.0636	2.4955	2.5358	3.8142	4.3669	1.8037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.351	C1	C2	H8	112.259
C1	C2	H9	112.238	C1	C3	F5	108.351
C1	C3	H10	112.259	C1	C3	H11	112.238
C2	C1	C3	112.988	C2	C1	H6	109.187
C2	C1	H7	108.867	C3	C1	H6	108.867
C3	C1	H7	109.187	F4	C2	H8	106.414
F4	C2	H9	106.278	F5	C3	H10	106.414
F5	C3	H11	106.278	H6	C1	H7	107.603
H8	C2	H9	110.913	H10	C3	H11	110.913

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

using model chemistry: B3LYP/CEP-121G

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	-0.264
2	C	-0.046
3	C	-0.046
4	F	-0.291
5	F	-0.291
6	H	0.157
7	H	0.157
8	H	0.165
9	H	0.148
10	H	0.165
11	H	0.148

	x	y	z
x	5.229	0.035	0.000
y	0.035	5.482	0.000
z	0.000	0.000	5.096

<r²>	112.329
(<r²>)^1/2	10.599

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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