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	hartrees
Energy at 0K	-315.762032
Energy at 298.15K
HF Energy	-315.762032
Nuclear repulsion energy	189.768854

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	3168	3031	24.61	44.62	0.73	0.85
2	A	3117	2982	4.64	160.85	0.03	0.06
3	A	3104	2970	0.14	79.79	0.22	0.36
4	A	1564	1497	1.94	20.78	0.74	0.85
5	A	1521	1455	9.68	11.54	0.75	0.86
6	A	1467	1404	5.10	4.58	0.75	0.86
7	A	1349	1290	0.37	27.49	0.71	0.83
8	A	1271	1216	0.03	14.63	0.74	0.85
9	A	1133	1084	10.06	2.47	0.74	0.85
10	A	1028	984	30.96	5.52	0.65	0.79
11	A	902	863	0.87	11.13	0.15	0.26
12	A	550	526	3.01	0.90	0.72	0.84
13	A	260	248	4.79	0.31	0.48	0.65
14	A	93	89	3.15	0.03	0.55	0.71
15	B	3178	3041	24.67	10.71	0.75	0.86
16	B	3157	3020	10.81	91.18	0.75	0.86
17	B	3104	2969	64.24	37.69	0.75	0.86
18	B	1579	1511	7.45	0.07	0.75	0.86
19	B	1440	1378	10.15	1.23	0.75	0.86
20	B	1421	1359	4.17	2.96	0.75	0.86
21	B	1262	1208	7.84	2.81	0.75	0.86
22	B	1140	1091	20.20	0.10	0.75	0.86
23	B	1099	1051	37.22	4.92	0.75	0.86
24	B	997	954	17.82	4.90	0.75	0.86
25	B	795	761	2.64	0.61	0.75	0.86
26	B	387	370	7.75	0.34	0.75	0.86
27	B	215	206	16.98	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.045
C2	0.000	1.226	0.152
C3	0.000	-1.226	0.152
F4	1.165	1.155	-0.662
F5	-1.165	-1.155	-0.662
H6	0.890	-0.005	1.678
H7	-0.890	0.005	1.678
H8	-0.881	1.184	-0.489
H9	0.013	2.154	0.726
H10	0.881	-1.184	-0.489
H11	-0.013	-2.154	0.726

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5173	1.5173	2.3680	2.3680	1.0917	1.0917	2.1289	2.1779	2.1289	2.1779
C2	1.5173		2.4528	1.4228	2.7736	2.1531	2.1476	1.0902	1.0912	2.6454	3.4291
C3	1.5173	2.4528		2.7736	1.4228	2.1476	2.1531	2.6454	3.4291	1.0902	1.0912
F4	2.3680	1.4228	2.7736		3.2813	2.6262	3.3198	2.0534	2.0619	2.3633	3.7773
F5	2.3680	2.7736	1.4228	3.2813		3.3198	2.6262	2.3633	3.7773	2.0534	2.0619
H6	1.0917	2.1531	2.1476	2.6262	3.3198		1.7798	3.0403	2.5174	2.4667	2.5182
H7	1.0917	2.1476	2.1531	3.3198	2.6262	1.7798		2.4667	2.5182	3.0403	2.5174
H8	2.1289	1.0902	2.6454	2.0534	2.3633	3.0403	2.4667		1.7930	2.9522	3.6573
H9	2.1779	1.0912	3.4291	2.0619	3.7773	2.5174	2.5182	1.7930		3.6573	4.3087
H10	2.1289	2.6454	1.0902	2.3633	2.0534	2.4667	3.0403	2.9522	3.6573		1.7930
H11	2.1779	3.4291	1.0912	3.7773	2.0619	2.5182	2.5174	3.6573	4.3087	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.255	C1	C2	H8	108.349
C1	C2	H9	112.187	C1	C3	F5	107.255
C1	C3	H10	108.349	C1	C3	H11	112.187
C2	C1	C3	107.852	C2	C1	H6	110.158
C2	C1	H7	109.728	C3	C1	H6	109.728
C3	C1	H7	110.158	F4	C2	H8	108.872
F4	C2	H9	109.500	F5	C3	H10	108.872
F5	C3	H11	109.500	H6	C1	H7	109.205
H8	C2	H9	110.570	H10	C3	H11	110.570

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

using model chemistry: B1B95/3-21G

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	-0.541
2	C	-0.089
3	C	-0.089
4	F	-0.311
5	F	-0.311
6	H	0.233
7	H	0.233
8	H	0.228
9	H	0.210
10	H	0.228
11	H	0.210

	x	y	z
x	4.366	-0.029	0.000
y	-0.029	4.796	0.000
z	0.000	0.000	4.326

<r²>	122.021
(<r²>)^1/2	11.046

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

using model chemistry: B1B95/3-21G

States and conformations

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