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	hartrees
Energy at 0K	-315.502638
Energy at 298.15K
HF Energy	-315.332899
Nuclear repulsion energy	188.574525

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	3169	3169	26.51	43.23	0.75	0.86
2	A	3117	3117	5.96	176.76	0.01	0.02
3	A	3106	3106	0.71	52.30	0.49	0.66
4	A	1591	1591	1.76	21.71	0.74	0.85
5	A	1548	1548	6.86	11.82	0.75	0.86
6	A	1486	1486	6.90	4.51	0.75	0.86
7	A	1360	1360	0.74	27.64	0.71	0.83
8	A	1280	1280	0.25	15.13	0.74	0.85
9	A	1140	1140	6.21	3.11	0.75	0.86
10	A	1016	1016	31.53	5.45	0.63	0.77
11	A	887	887	0.69	11.73	0.14	0.24
12	A	557	557	3.01	1.00	0.69	0.82
13	A	266	266	4.80	0.32	0.48	0.65
14	A	92	92	3.22	0.04	0.62	0.76
15	B	3175	3175	31.20	8.85	0.75	0.86
16	B	3154	3154	8.69	89.80	0.75	0.86
17	B	3108	3108	65.28	38.39	0.75	0.86
18	B	1604	1604	5.25	0.09	0.75	0.86
19	B	1461	1461	8.32	1.49	0.75	0.86
20	B	1436	1436	3.94	2.85	0.75	0.86
21	B	1272	1272	7.64	2.85	0.75	0.86
22	B	1149	1149	16.35	0.08	0.75	0.86
23	B	1084	1084	32.25	5.19	0.75	0.86
24	B	993	993	21.24	4.89	0.75	0.86
25	B	803	803	2.88	0.90	0.75	0.86
26	B	391	391	8.01	0.37	0.75	0.86
27	B	216	216	16.17	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.049
C2	0.000	1.237	0.156
C3	0.000	-1.237	0.156
F4	1.170	1.169	-0.669
F5	-1.170	-1.169	-0.669
H6	0.890	-0.006	1.682
H7	-0.890	0.006	1.682
H8	-0.882	1.205	-0.483
H9	0.019	2.162	0.735
H10	0.882	-1.205	-0.483
H11	-0.019	-2.162	0.735

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5257	1.5257	2.3846	2.3846	1.0922	1.0922	2.1396	2.1845	2.1396	2.1845
C2	1.5257		2.4742	1.4330	2.8000	2.1599	2.1535	1.0898	1.0914	2.6740	3.4480
C3	1.5257	2.4742		2.8000	1.4330	2.1535	2.1599	2.6740	3.4480	1.0898	1.0914
F4	2.3846	1.4330	2.8000		3.3085	2.6428	3.3352	2.0607	2.0688	2.3989	3.8056
F5	2.3846	2.8000	1.4330	3.3085		3.3352	2.6428	2.3989	3.8056	2.0607	2.0688
H6	1.0922	2.1599	2.1535	2.6428	3.3352		1.7801	3.0487	2.5202	2.4754	2.5244
H7	1.0922	2.1535	2.1599	3.3352	2.6428	1.7801		2.4754	2.5244	3.0487	2.5202
H8	2.1396	1.0898	2.6740	2.0607	2.3989	3.0487	2.4754		1.7926	2.9865	3.6830
H9	2.1845	1.0914	3.4480	2.0688	3.8056	2.5202	2.5244	1.7926		3.6830	4.3238
H10	2.1396	2.6740	1.0898	2.3989	2.0607	2.4754	3.0487	2.9865	3.6830		1.7926
H11	2.1845	3.4480	1.0914	3.8056	2.0688	2.5244	2.5202	3.6830	4.3238	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.365	C1	C2	H8	108.629
C1	C2	H9	112.107	C1	C3	F5	107.365
C1	C3	H10	108.629	C1	C3	H11	112.107
C2	C1	C3	108.358	C2	C1	H6	110.080
C2	C1	H7	109.580	C3	C1	H6	109.580
C3	C1	H7	110.080	F4	C2	H8	108.769
F4	C2	H9	109.328	F5	C3	H10	108.769
F5	C3	H11	109.328	H6	C1	H7	109.153
H8	C2	H9	110.539	H10	C3	H11	110.539

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.497
2	C	-0.042
3	C	-0.042
4	F	-0.316
5	F	-0.316
6	H	0.211
7	H	0.211
8	H	0.207
9	H	0.189
10	H	0.207
11	H	0.189

<r²>	123.803
(<r²>)^1/2	11.127

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

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