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	hartrees
Energy at 0K	-313.203898
Energy at 298.15K
HF Energy	-313.203898
Nuclear repulsion energy	183.961642

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	3384	2988	2.16	29.99	0.03	0.05
2	A	3365	2971	8.56	38.61	0.71	0.83
3	A	3268	2886	0.51	60.97	0.02	0.04
4	A	1667	1472	0.36	16.84	0.75	0.86
5	A	1642	1450	2.68	15.15	0.75	0.86
6	A	1548	1367	9.28	6.27	0.66	0.80
7	A	1392	1229	0.36	27.48	0.74	0.85
8	A	1311	1158	0.50	8.65	0.73	0.84
9	A	1222	1079	11.46	1.42	0.74	0.85
10	A	1105	976	1.71	5.21	0.59	0.75
11	A	916	809	1.40	9.20	0.20	0.33
12	A	528	466	0.20	0.93	0.73	0.84
13	A	224	198	1.57	0.25	0.37	0.54
14	A	75	66	1.15	0.09	0.74	0.85
15	B	3497	3088	0.39	28.15	0.75	0.86
16	B	3365	2971	8.27	36.15	0.75	0.86
17	B	3267	2885	25.04	19.38	0.75	0.86
18	B	1666	1471	1.22	2.07	0.75	0.86
19	B	1511	1334	18.27	3.24	0.75	0.86
20	B	1494	1319	5.79	0.45	0.75	0.86
21	B	1318	1164	5.82	0.43	0.75	0.86
22	B	1245	1099	25.46	1.60	0.75	0.86
23	B	1170	1033	6.70	4.68	0.75	0.86
24	B	1035	914	0.28	3.21	0.75	0.86
25	B	840	741	1.11	1.28	0.75	0.86
26	B	406	358	1.76	0.37	0.75	0.86
27	B	118	104	2.28	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.004
C2	0.000	1.291	0.129
C3	0.000	-1.291	0.129
F4	1.170	1.398	-0.633
F5	-1.170	-1.398	-0.633
H6	0.890	-0.010	1.650
H7	-0.890	0.010	1.650
H8	-0.892	1.267	-0.538
H9	-0.108	2.178	0.795
H10	0.892	-1.267	-0.538
H11	0.108	-2.178	0.795

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5595	1.5595	2.4503	2.4503	1.0998	1.0998	2.1857	2.1907	2.1857	2.1907
C2	1.5595		2.5825	1.4009	3.0307	2.1902	2.1782	1.1144	1.1143	2.7900	3.5343
C3	1.5595	2.5825		3.0307	1.4009	2.1782	2.1902	2.7900	3.5343	1.1144	1.1143
F4	2.4503	1.4009	3.0307		3.6471	2.6966	3.3739	2.0691	2.0692	2.6811	3.9950
F5	2.4503	3.0307	1.4009	3.6471		3.3739	2.6966	2.6811	3.9950	2.0691	2.0692
H6	1.0998	2.1902	2.1782	2.6966	3.3739		1.7806	3.0971	2.5523	2.5226	2.4580
H7	1.0998	2.1782	2.1902	3.3739	2.6966	1.7806		2.5226	2.4580	3.0971	2.5523
H8	2.1857	1.1144	2.7900	2.0691	2.6811	3.0971	2.5226		1.7955	3.0986	3.8267
H9	2.1907	1.1143	3.5343	2.0692	3.9950	2.5523	2.4580	1.7955		3.8267	4.3615
H10	2.1857	2.7900	1.1144	2.6811	2.0691	2.5226	3.0971	3.0986	3.8267		1.7955
H11	2.1907	3.5343	1.1143	3.9950	2.0692	2.4580	2.5523	3.8267	4.3615	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.617	C1	C2	H8	108.507
C1	C2	H9	108.896	C1	C3	F5	111.617
C1	C3	H10	108.507	C1	C3	H11	108.896
C2	C1	C3	111.788	C2	C1	H6	109.686
C2	C1	H7	108.757	C3	C1	H6	108.757
C3	C1	H7	109.686	F4	C2	H8	110.171
F4	C2	H9	110.190	F5	C3	H10	110.171
F5	C3	H11	110.190	H6	C1	H7	108.094
H8	C2	H9	107.342	H10	C3	H11	107.342

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

using model chemistry: B1B95/STO-3G

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	-0.159
2	C	-0.035
3	C	-0.035
4	F	-0.114
5	F	-0.114
6	H	0.082
7	H	0.082
8	H	0.075
9	H	0.071
10	H	0.075
11	H	0.071

	x	y	z
x	2.757	0.060	0.000
y	0.060	2.745	0.000
z	0.000	0.000	2.584

<r²>	133.485
(<r²>)^1/2	11.554

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

using model chemistry: B1B95/STO-3G

States and conformations

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