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	hartrees
Energy at 0K	-313.196183
Energy at 298.15K
HF Energy	-313.196183
Nuclear repulsion energy	183.157684

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	3363	2976	2.35	31.60	0.04	0.08
2	A	3339	2955	10.70	36.72	0.73	0.84
3	A	3243	2870	0.61	61.89	0.02	0.04
4	A	1663	1472	0.36	16.46	0.75	0.86
5	A	1640	1452	2.55	15.29	0.75	0.86
6	A	1541	1364	9.52	6.36	0.67	0.80
7	A	1388	1228	0.34	27.02	0.74	0.85
8	A	1307	1156	0.56	8.70	0.73	0.84
9	A	1212	1073	11.42	1.21	0.74	0.85
10	A	1100	973	2.11	5.11	0.60	0.75
11	A	906	802	1.53	9.12	0.20	0.33
12	A	526	466	0.17	0.96	0.73	0.84
13	A	225	199	1.44	0.27	0.37	0.54
14	A	75	66	1.10	0.09	0.74	0.85
15	B	3475	3076	0.70	28.23	0.75	0.86
16	B	3339	2955	9.71	36.71	0.75	0.86
17	B	3242	2870	29.12	19.37	0.75	0.86
18	B	1662	1471	1.20	2.00	0.75	0.86
19	B	1503	1330	20.75	3.28	0.75	0.86
20	B	1490	1318	4.10	0.58	0.75	0.86
21	B	1314	1163	5.30	0.46	0.75	0.86
22	B	1233	1091	26.54	1.26	0.75	0.86
23	B	1161	1027	7.22	4.64	0.75	0.86
24	B	1031	912	0.31	3.14	0.75	0.86
25	B	837	741	1.14	1.37	0.75	0.86
26	B	405	359	1.64	0.39	0.75	0.86
27	B	120	107	2.09	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.004
C2	0.000	1.299	0.129
C3	0.000	-1.299	0.129
F4	1.175	1.413	-0.634
F5	-1.175	-1.413	-0.634
H6	0.892	-0.010	1.652
H7	-0.892	0.010	1.652
H8	-0.894	1.276	-0.540
H9	-0.110	2.185	0.802
H10	0.894	-1.276	-0.540
H11	0.110	-2.185	0.802

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5660	1.5660	2.4613	2.4613	1.1025	1.1025	2.1940	2.1967	2.1940	2.1967
C2	1.5660		2.5978	1.4053	3.0521	2.1971	2.1851	1.1173	1.1173	2.8070	3.5495
C3	1.5660	2.5978		3.0521	1.4053	2.1851	2.1971	2.8070	3.5495	1.1173	1.1173
F4	2.4613	1.4053	3.0521		3.6748	2.7069	3.3855	2.0754	2.0751	2.7053	4.0167
F5	2.4613	3.0521	1.4053	3.6748		3.3855	2.7069	2.7053	4.0167	2.0754	2.0751
H6	1.1025	2.1971	2.1851	2.7069	3.3855		1.7846	3.1066	2.5584	2.5314	2.4621
H7	1.1025	2.1851	2.1971	3.3855	2.7069	1.7846		2.5314	2.4621	3.1066	2.5584
H8	2.1940	1.1173	2.8070	2.0754	2.7053	3.1066	2.5314		1.7999	3.1166	3.8454
H9	2.1967	1.1173	3.5495	2.0751	4.0167	2.5584	2.4621	1.7999		3.8454	4.3748
H10	2.1940	2.8070	1.1173	2.7053	2.0754	2.5314	3.1066	3.1166	3.8454		1.7999
H11	2.1967	3.5495	1.1173	4.0167	2.0751	2.4621	2.5584	3.8454	4.3748	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.747	C1	C2	H8	108.540
C1	C2	H9	108.750	C1	C3	F5	111.747
C1	C3	H10	108.540	C1	C3	H11	108.750
C2	C1	C3	112.082	C2	C1	H6	109.619
C2	C1	H7	108.689	C3	C1	H6	108.689
C3	C1	H7	109.619	F4	C2	H8	110.192
F4	C2	H9	110.175	F5	C3	H10	110.192
F5	C3	H11	110.175	H6	C1	H7	108.060
H8	C2	H9	107.312	H10	C3	H11	107.312

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

using model chemistry: B3PW91/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	-0.160
2	C	-0.040
3	C	-0.040
4	F	-0.107
5	F	-0.107
6	H	0.082
7	H	0.082
8	H	0.074
9	H	0.071
10	H	0.074
11	H	0.071

	x	y	z
x	2.775	0.069	0.000
y	0.069	2.769	0.000
z	0.000	0.000	2.599

<r²>	134.789
(<r²>)^1/2	11.610

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

using model chemistry: B3PW91/STO-3G

States and conformations

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