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	hartrees
Energy at 0K	-317.533350
Energy at 298.15K
HF Energy	-317.533350
Nuclear repulsion energy	185.677944

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	3155	3035	29.99	49.08	0.75	0.85
2	A	3091	2974	1.63	196.81	0.02	0.03
3	A	3058	2941	9.31	75.65	0.22	0.36
4	A	1551	1493	0.81	20.88	0.73	0.84
5	A	1514	1457	8.18	11.81	0.75	0.85
6	A	1446	1391	8.08	2.91	0.74	0.85
7	A	1328	1277	0.23	27.20	0.71	0.83
8	A	1235	1188	0.60	16.61	0.74	0.85
9	A	1122	1080	6.57	3.12	0.75	0.86
10	A	972	935	40.16	6.71	0.74	0.85
11	A	878	845	1.27	10.19	0.09	0.16
12	A	536	516	3.49	1.14	0.70	0.83
13	A	249	239	5.96	0.34	0.38	0.55
14	A	91	87	4.97	0.07	0.69	0.82
15	B	3154	3034	26.10	44.07	0.75	0.86
16	B	3106	2988	36.46	55.71	0.75	0.86
17	B	3085	2968	42.68	62.19	0.75	0.86
18	B	1554	1495	5.28	0.11	0.75	0.86
19	B	1436	1382	2.16	0.52	0.75	0.86
20	B	1414	1361	9.83	4.46	0.75	0.86
21	B	1235	1188	6.33	2.00	0.75	0.86
22	B	1142	1098	11.38	1.39	0.75	0.86
23	B	1082	1040	39.10	3.07	0.75	0.86
24	B	956	919	47.42	5.04	0.75	0.86
25	B	796	766	4.56	1.56	0.75	0.86
26	B	404	389	8.95	0.47	0.75	0.86
27	B	186	179	15.38	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.996
C2	0.000	1.261	0.149
C3	0.000	-1.261	0.149
F4	1.216	1.283	-0.637
F5	-1.216	-1.283	-0.637
H6	0.885	-0.005	1.646
H7	-0.885	0.005	1.646
H8	-0.839	1.265	-0.551
H9	-0.010	2.168	0.760
H10	0.839	-1.265	-0.551
H11	0.010	-2.168	0.760

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5193	1.5193	2.4073	2.4073	1.0972	1.0972	2.1676	2.1806	2.1676	2.1806
C2	1.5193		2.5219	1.4484	2.9274	2.1508	2.1445	1.0924	1.0933	2.7524	3.4826
C3	1.5193	2.5219		2.9274	1.4484	2.1445	2.1508	2.7524	3.4826	1.0924	1.0933
F4	2.4073	1.4484	2.9274		3.5358	2.6425	3.3553	2.0569	2.0587	2.5778	3.9133
F5	2.4073	2.9274	1.4484	3.5358		3.3553	2.6425	2.5778	3.9133	2.0569	2.0587
H6	1.0972	2.1508	2.1445	2.6425	3.3553		1.7690	3.0674	2.5116	2.5326	2.4950
H7	1.0972	2.1445	2.1508	3.3553	2.6425	1.7690		2.5326	2.4950	3.0674	2.5116
H8	2.1676	1.0924	2.7524	2.0569	2.5778	3.0674	2.5326		1.7938	3.0364	3.7715
H9	2.1806	1.0933	3.4826	2.0587	3.9133	2.5116	2.4950	1.7938		3.7715	4.3355
H10	2.1676	2.7524	1.0924	2.5778	2.0569	2.5326	3.0674	3.0364	3.7715		1.7938
H11	2.1806	3.4826	1.0933	3.9133	2.0587	2.4950	2.5116	3.7715	4.3355	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.399	C1	C2	H8	111.140
C1	C2	H9	112.138	C1	C3	F5	108.399
C1	C3	H10	111.140	C1	C3	H11	112.138
C2	C1	C3	112.191	C2	C1	H6	109.518
C2	C1	H7	109.027	C3	C1	H6	109.027
C3	C1	H7	109.518	F4	C2	H8	107.274
F4	C2	H9	107.365	F5	C3	H10	107.274
F5	C3	H11	107.365	H6	C1	H7	107.443
H8	C2	H9	110.310	H10	C3	H11	110.310

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

using model chemistry: B3LYP/6-31G

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	-0.314
2	C	0.053
3	C	0.053
4	F	-0.358
5	F	-0.358
6	H	0.155
7	H	0.155
8	H	0.164
9	H	0.143
10	H	0.164
11	H	0.143

	x	y	z
x	4.717	0.025	0.000
y	0.025	4.999	0.000
z	0.000	0.000	4.621

<r²>	130.483
(<r²>)^1/2	11.423

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

using model chemistry: B3LYP/6-31G

States and conformations

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