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	hartrees
Energy at 0K	-317.180657
Energy at 298.15K	-317.174158
HF Energy	-315.954040
Nuclear repulsion energy	189.309756

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	3305	3305	47.23	50.14	0.74	0.85
2	A	3247	3247	4.98	190.04	0.01	0.03
3	A	3204	3204	13.72	67.72	0.29	0.44
4	A	1661	1661	0.33	14.92	0.74	0.85
5	A	1603	1603	8.81	9.79	0.71	0.83
6	A	1579	1579	14.09	2.03	0.49	0.65
7	A	1428	1428	0.49	24.64	0.71	0.83
8	A	1356	1356	1.54	7.77	0.67	0.81
9	A	1225	1225	30.78	2.38	0.69	0.82
10	A	1104	1104	51.01	5.07	0.73	0.85
11	A	928	928	0.09	12.06	0.13	0.24
12	A	579	579	4.92	0.61	0.71	0.83
13	A	262	262	4.60	0.21	0.18	0.31
14	A	91	91	4.81	0.00	0.48	0.65
15	B	3304	3304	44.65	46.12	0.75	0.86
16	B	3254	3254	69.91	46.07	0.75	0.86
17	B	3240	3240	44.87	75.75	0.75	0.86
18	B	1664	1664	1.72	0.04	0.75	0.86
19	B	1561	1561	20.53	0.83	0.75	0.86
20	B	1521	1521	4.49	0.81	0.75	0.86
21	B	1378	1378	8.28	0.73	0.75	0.86
22	B	1219	1219	46.17	0.60	0.75	0.86
23	B	1187	1187	103.53	5.65	0.75	0.86
24	B	1042	1042	26.74	3.82	0.75	0.86
25	B	849	849	5.18	1.25	0.75	0.86
26	B	444	444	9.22	0.28	0.75	0.86
27	B	204	204	12.73	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.977
C2	0.000	1.261	0.134
C3	0.000	-1.261	0.134
F4	1.147	1.305	-0.618
F5	-1.147	-1.305	-0.618
H6	0.879	-0.004	1.620
H7	-0.879	0.004	1.620
H8	-0.842	1.280	-0.547
H9	-0.021	2.151	0.755
H10	0.842	-1.280	-0.547
H11	0.021	-2.151	0.755

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5172	1.5172	2.3590	2.3590	1.0887	1.0887	2.1613	2.1627	2.1613	2.1627
C2	1.5172		2.5229	1.3726	2.9104	2.1400	2.1358	1.0837	1.0851	2.7624	3.4687
C3	1.5172	2.5229		2.9104	1.3726	2.1358	2.1400	2.7624	3.4687	1.0837	1.0851
F4	2.3590	1.3726	2.9104		3.4759	2.6062	3.2875	1.9912	1.9916	2.6038	3.8859
F5	2.3590	2.9104	1.3726	3.4759		3.2875	2.6062	2.6038	3.8859	1.9912	1.9916
H6	1.0887	2.1400	2.1358	2.6062	3.2875		1.7579	3.0504	2.4902	2.5151	2.4689
H7	1.0887	2.1358	2.1400	3.2875	2.6062	1.7579		2.5151	2.4689	3.0504	2.4902
H8	2.1613	1.0837	2.7624	1.9912	2.6038	3.0504	2.5151		1.7690	3.0639	3.7699
H9	2.1627	1.0851	3.4687	1.9916	3.8859	2.4902	2.4689	1.7690		3.7699	4.3025
H10	2.1613	2.7624	1.0837	2.6038	1.9912	2.5151	3.0504	3.0639	3.7699		1.7690
H11	2.1627	3.4687	1.0851	3.8859	1.9916	2.4689	2.4902	3.7699	4.3025	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.331	C1	C2	H8	111.306
C1	C2	H9	111.335	C1	C3	F5	109.331
C1	C3	H10	111.306	C1	C3	H11	111.335
C2	C1	C3	112.491	C2	C1	H6	109.305
C2	C1	H7	108.980	C3	C1	H6	108.980
C3	C1	H7	109.305	F4	C2	H8	107.739
F4	C2	H9	107.684	F5	C3	H10	107.739
F5	C3	H11	107.684	H6	C1	H7	107.664
H8	C2	H9	109.312	H10	C3	H11	109.312

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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