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	hartrees
Energy at 0K	-317.621757
Energy at 298.15K
HF Energy	-317.621757
Nuclear repulsion energy	188.349688

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	3091	2983	43.31	47.54	0.71	0.83
2	A	3044	2938	9.59	229.86	0.01	0.02
3	A	3033	2926	1.26	55.97	0.42	0.60
4	A	1521	1468	0.85	14.22	0.71	0.83
5	A	1468	1416	4.60	9.02	0.75	0.86
6	A	1440	1389	11.17	1.91	0.62	0.76
7	A	1309	1263	0.25	21.96	0.71	0.83
8	A	1245	1201	0.64	7.21	0.67	0.80
9	A	1122	1083	23.43	1.27	0.75	0.86
10	A	1012	976	37.36	4.67	0.70	0.82
11	A	871	840	0.01	10.51	0.13	0.23
12	A	528	509	2.92	0.57	0.68	0.81
13	A	234	226	2.99	0.18	0.26	0.41
14	A	85	82	2.61	0.02	0.61	0.76
15	B	3098	2990	47.15	13.23	0.75	0.86
16	B	3080	2972	15.42	106.53	0.75	0.86
17	B	3035	2929	78.35	41.38	0.75	0.86
18	B	1524	1471	3.00	0.00	0.75	0.86
19	B	1406	1357	13.27	2.56	0.75	0.86
20	B	1387	1338	0.44	0.25	0.75	0.86
21	B	1258	1214	6.39	1.03	0.75	0.86
22	B	1122	1082	25.50	0.47	0.75	0.86
23	B	1087	1049	78.44	3.35	0.75	0.86
24	B	962	928	17.87	3.77	0.75	0.86
25	B	769	742	1.39	0.75	0.75	0.86
26	B	401	387	5.85	0.22	0.75	0.86
27	B	177	171	8.97	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.994
C2	0.000	1.260	0.141
C3	0.000	-1.260	0.141
F4	1.154	1.288	-0.633
F5	-1.154	-1.288	-0.633
H6	0.885	-0.005	1.641
H7	-0.885	0.005	1.641
H8	-0.862	1.266	-0.535
H9	-0.018	2.164	0.760
H10	0.862	-1.266	-0.535
H11	0.018	-2.164	0.760

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5218	1.5218	2.3739	2.3739	1.0964	1.0964	2.1643	2.1768	2.1643	2.1768
C2	1.5218		2.5198	1.3891	2.9014	2.1529	2.1469	1.0952	1.0959	2.7530	3.4795
C3	1.5218	2.5198		2.9014	1.3891	2.1469	2.1529	2.7530	3.4795	1.0952	1.0959
F4	2.3739	1.3891	2.9014		3.4575	2.6291	3.3123	2.0181	2.0199	2.5719	3.8911
F5	2.3739	2.9014	1.3891	3.4575		3.3123	2.6291	2.5719	3.8911	2.0181	2.0199
H6	1.0964	2.1529	2.1469	2.6291	3.3123		1.7707	3.0665	2.5096	2.5149	2.4878
H7	1.0964	2.1469	2.1529	3.3123	2.6291	1.7707		2.5149	2.4878	3.0665	2.5096
H8	2.1643	1.0952	2.7530	2.0181	2.5719	3.0665	2.5149		1.7874	3.0630	3.7703
H9	2.1768	1.0959	3.4795	2.0199	3.8911	2.5096	2.4878	1.7874		3.7703	4.3282
H10	2.1643	2.7530	1.0952	2.5719	2.0181	2.5149	3.0665	3.0630	3.7703		1.7874
H11	2.1768	3.4795	1.0959	3.8911	2.0199	2.4878	2.5096	3.7703	4.3282	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.191	C1	C2	H8	110.523
C1	C2	H9	111.477	C1	C3	F5	109.191
C1	C3	H10	110.523	C1	C3	H11	111.477
C2	C1	C3	111.762	C2	C1	H6	109.558
C2	C1	H7	109.085	C3	C1	H6	109.085
C3	C1	H7	109.558	F4	C2	H8	108.065
F4	C2	H9	108.171	F5	C3	H10	108.065
F5	C3	H11	108.171	H6	C1	H7	107.705
H8	C2	H9	109.321	H10	C3	H11	109.321

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.301
2	C	-0.064
3	C	-0.064
4	F	-0.185
5	F	-0.185
6	H	0.137
7	H	0.137
8	H	0.139
9	H	0.125
10	H	0.139
11	H	0.125

	x	y	z
x	5.116	0.033	0.000
y	0.033	5.840	0.000
z	0.000	0.000	5.181

<r²>	127.359
(<r²>)^1/2	11.285

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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