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	hartrees
Energy at 0K	-317.150203
Energy at 298.15K
HF Energy	-316.976480
Nuclear repulsion energy	185.649856

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	3186	3186	26.13	48.24	0.75	0.86
2	A	3118	3118	1.52	182.72	0.02	0.03
3	A	3079	3079	9.36	76.67	0.19	0.33
4	A	1572	1572	0.66	20.40	0.73	0.85
5	A	1534	1534	7.76	11.61	0.75	0.86
6	A	1459	1459	8.10	2.50	0.73	0.84
7	A	1339	1339	0.37	26.56	0.71	0.83
8	A	1242	1242	0.79	16.62	0.74	0.85
9	A	1131	1131	5.69	3.45	0.75	0.86
10	A	974	974	37.69	7.21	0.74	0.85
11	A	884	884	1.92	10.87	0.06	0.12
12	A	542	542	3.75	1.18	0.69	0.82
13	A	251	251	6.40	0.35	0.38	0.55
14	A	90	90	5.31	0.07	0.71	0.83
15	B	3186	3186	23.22	44.01	0.75	0.86
16	B	3130	3130	36.33	46.59	0.75	0.86
17	B	3113	3113	36.50	64.28	0.75	0.86
18	B	1574	1574	4.26	0.14	0.75	0.86
19	B	1452	1452	2.31	0.41	0.75	0.86
20	B	1428	1428	10.73	3.91	0.75	0.86
21	B	1242	1242	6.86	1.82	0.75	0.86
22	B	1156	1156	10.68	1.72	0.75	0.86
23	B	1091	1091	33.45	3.44	0.75	0.86
24	B	957	957	46.86	5.25	0.75	0.86
25	B	802	802	5.40	1.72	0.75	0.86
26	B	406	406	9.47	0.48	0.75	0.86
27	B	191	191	16.34	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.001
C2	0.000	1.260	0.151
C3	0.000	-1.260	0.151
F4	1.220	1.270	-0.641
F5	-1.220	-1.270	-0.641
H6	0.885	-0.004	1.649
H7	-0.885	0.004	1.649
H8	-0.837	1.267	-0.548
H9	0.001	2.168	0.757
H10	0.837	-1.267	-0.548
H11	-0.001	-2.168	0.757

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5197	1.5197	2.4079	2.4079	1.0962	1.0962	2.1692	2.1821	2.1692	2.1821
C2	1.5197		2.5195	1.4545	2.9178	2.1500	2.1450	1.0907	1.0917	2.7519	3.4811
C3	1.5197	2.5195		2.9178	1.4545	2.1450	2.1500	2.7519	3.4811	1.0907	1.0917
F4	2.4079	1.4545	2.9178		3.5210	2.6418	3.3575	2.0588	2.0603	2.5669	3.9070
F5	2.4079	2.9178	1.4545	3.5210		3.3575	2.6418	2.5669	3.9070	2.0588	2.0603
H6	1.0962	2.1500	2.1450	2.6418	3.3575		1.7695	3.0667	2.5092	2.5338	2.5029
H7	1.0962	2.1450	2.1500	3.3575	2.6418	1.7695		2.5338	2.5029	3.0667	2.5092
H8	2.1692	1.0907	2.7519	2.0588	2.5669	3.0667	2.5338		1.7936	3.0369	3.7683
H9	2.1821	1.0917	3.4811	2.0603	3.9070	2.5092	2.5029	1.7936		3.7683	4.3367
H10	2.1692	2.7519	1.0907	2.5669	2.0588	2.5338	3.0667	3.0369	3.7683		1.7936
H11	2.1821	3.4811	1.0917	3.9070	2.0603	2.5029	2.5092	3.7683	4.3367	1.7936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.090	C1	C2	H8	111.339
C1	C2	H9	112.324	C1	C3	F5	108.090
C1	C3	H10	111.339	C1	C3	H11	112.324
C2	C1	C3	111.978	C2	C1	H6	109.480
C2	C1	H7	109.089	C3	C1	H6	109.089
C3	C1	H7	109.480	F4	C2	H8	107.112
F4	C2	H9	107.175	F5	C3	H10	107.112
F5	C3	H11	107.175	H6	C1	H7	107.626
H8	C2	H9	110.541	H10	C3	H11	110.541

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.333
2	C	0.065
3	C	0.065
4	F	-0.376
5	F	-0.376
6	H	0.160
7	H	0.160
8	H	0.169
9	H	0.148
10	H	0.169
11	H	0.148

	x	y	z
x	4.697	0.029	0.000
y	0.029	4.904	0.000
z	0.000	0.000	4.577

<r²>	130.314
(<r²>)^1/2	11.416

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

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