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	hartrees
Energy at 0K	-315.738862
Energy at 298.15K
HF Energy	-315.738862
Nuclear repulsion energy	189.569806

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	3171	3040	17.31	46.04	0.71	0.83
2	A	3119	2990	2.10	176.00	0.01	0.01
3	A	3112	2984	1.19	39.81	0.60	0.75
4	A	1574	1509	1.65	20.01	0.75	0.85
5	A	1523	1461	9.01	11.11	0.75	0.86
6	A	1476	1415	5.93	3.79	0.75	0.86
7	A	1349	1293	0.19	28.41	0.71	0.83
8	A	1277	1224	0.07	13.38	0.73	0.84
9	A	1144	1097	14.53	1.99	0.73	0.84
10	A	1046	1003	25.58	6.03	0.64	0.78
11	A	903	866	1.19	12.04	0.16	0.27
12	A	559	536	3.05	0.90	0.71	0.83
13	A	266	255	5.36	0.29	0.47	0.64
14	A	89	85	3.35	0.02	0.55	0.71
15	B	3178	3046	17.73	9.19	0.75	0.86
16	B	3159	3028	9.21	79.21	0.75	0.86
17	B	3113	2985	46.38	36.74	0.75	0.86
18	B	1588	1523	6.59	0.14	0.75	0.86
19	B	1446	1386	9.29	2.08	0.75	0.86
20	B	1426	1367	4.08	1.53	0.75	0.86
21	B	1271	1218	9.26	2.28	0.75	0.86
22	B	1150	1103	30.34	0.11	0.75	0.86
23	B	1114	1068	30.97	5.70	0.75	0.86
24	B	1006	964	12.01	4.73	0.75	0.86
25	B	801	768	2.04	0.64	0.75	0.86
26	B	389	373	8.92	0.36	0.75	0.86
27	B	219	210	16.53	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.055
C2	0.000	1.230	0.154
C3	0.000	-1.230	0.154
F4	1.159	1.146	-0.669
F5	-1.159	-1.146	-0.669
H6	0.892	-0.005	1.687
H7	-0.892	0.005	1.687
H8	-0.885	1.196	-0.482
H9	0.028	2.160	0.725
H10	0.885	-1.196	-0.482
H11	-0.028	-2.160	0.725

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5244	1.5244	2.3724	2.3724	1.0929	1.0929	2.1388	2.1851	2.1388	2.1851
C2	1.5244		2.4601	1.4240	2.7690	2.1606	2.1552	1.0908	1.0915	2.6594	3.4379
C3	1.5244	2.4601		2.7690	1.4240	2.1552	2.1606	2.6594	3.4379	1.0908	1.0915
F4	2.3724	1.4240	2.7690		3.2597	2.6356	3.3252	2.0533	2.0614	2.3650	3.7794
F5	2.3724	2.7690	1.4240	3.2597		3.3252	2.6356	2.3650	3.7794	2.0533	2.0614
H6	1.0929	2.1606	2.1552	2.6356	3.3252		1.7834	3.0499	2.5211	2.4740	2.5330
H7	1.0929	2.1552	2.1606	3.3252	2.6356	1.7834		2.4740	2.5330	3.0499	2.5211
H8	2.1388	1.0908	2.6594	2.0533	2.3650	3.0499	2.4740		1.7949	2.9754	3.6675
H9	2.1851	1.0915	3.4379	2.0614	3.7794	2.5211	2.5330	1.7949		3.6675	4.3203
H10	2.1388	2.6594	1.0908	2.3650	2.0533	2.4740	3.0499	2.9754	3.6675		1.7949
H11	2.1851	3.4379	1.0915	3.7794	2.0614	2.5330	2.5211	3.6675	4.3203	1.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.099	C1	C2	H8	108.601
C1	C2	H9	112.241	C1	C3	F5	107.099
C1	C3	H10	108.601	C1	C3	H11	112.241
C2	C1	C3	107.587	C2	C1	H6	110.189
C2	C1	H7	109.755	C3	C1	H6	109.755
C3	C1	H7	110.189	F4	C2	H8	108.748
F4	C2	H9	109.356	F5	C3	H10	108.748
F5	C3	H11	109.356	H6	C1	H7	109.348
H8	C2	H9	110.676	H10	C3	H11	110.676

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

using model chemistry: M06-2X/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	-0.517
2	C	-0.062
3	C	-0.062
4	F	-0.323
5	F	-0.323
6	H	0.222
7	H	0.222
8	H	0.220
9	H	0.202
10	H	0.220
11	H	0.202

	x	y	z
x	4.291	-0.033	0.000
y	-0.033	4.700	0.000
z	0.000	0.000	4.253

<r²>	122.115
(<r²>)^1/2	11.051

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

using model chemistry: M06-2X/3-21G

States and conformations

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