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	hartrees
Energy at 0K	-317.747963
Energy at 298.15K
HF Energy	-317.747963
Nuclear repulsion energy	186.978742

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	3099	3099	32.81	46.33	0.72	0.84
2	A	3048	3048	4.14	284.95	0.01	0.02
3	A	3029	3029	6.75	70.99	0.25	0.40
4	A	1520	1520	0.29	9.59	0.71	0.83
5	A	1462	1462	6.33	5.44	0.75	0.86
6	A	1428	1428	8.05	1.41	0.15	0.26
7	A	1310	1310	0.50	13.97	0.66	0.80
8	A	1236	1236	0.82	5.70	0.65	0.78
9	A	1117	1117	16.85	1.70	0.72	0.83
10	A	991	991	51.10	4.20	0.74	0.85
11	A	865	865	0.11	10.03	0.09	0.16
12	A	521	521	3.20	0.66	0.70	0.82
13	A	234	234	3.90	0.32	0.27	0.43
14	A	83	83	3.85	0.07	0.75	0.86
15	B	3100	3100	28.14	37.58	0.75	0.86
16	B	3072	3072	27.41	76.12	0.75	0.86
17	B	3043	3043	58.38	42.81	0.75	0.86
18	B	1518	1518	3.34	0.12	0.75	0.86
19	B	1403	1403	10.56	0.49	0.75	0.86
20	B	1389	1389	1.83	0.48	0.75	0.86
21	B	1250	1250	5.62	1.01	0.75	0.86
22	B	1115	1115	13.33	0.64	0.75	0.86
23	B	1065	1065	107.12	2.84	0.75	0.86
24	B	952	952	34.90	3.03	0.75	0.86
25	B	775	775	3.17	0.96	0.75	0.86
26	B	405	405	7.74	0.35	0.75	0.86
27	B	168	168	9.21	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.962
C2	0.000	1.266	0.128
C3	0.000	-1.266	0.128
F4	1.194	1.348	-0.603
F5	-1.194	-1.348	-0.603
H6	0.882	-0.006	1.609
H7	-0.882	0.006	1.609
H8	-0.821	1.273	-0.592
H9	-0.054	2.158	0.756
H10	0.821	-1.273	-0.592
H11	0.054	-2.158	0.756

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5161	1.5161	2.3852	2.3852	1.0945	1.0945	2.1700	2.1680	2.1700	2.1680
C2	1.5161		2.5323	1.4021	2.9649	2.1430	2.1358	1.0916	1.0922	2.7640	3.4814
C3	1.5161	2.5323		2.9649	1.4021	2.1358	2.1430	2.7640	3.4814	1.0916	1.0922
F4	2.3852	1.4021	2.9649		3.6006	2.6123	3.3173	2.0158	2.0155	2.6472	3.9283
F5	2.3852	2.9649	1.4021	3.6006		3.3173	2.6123	2.6472	3.9283	2.0158	2.0155
H6	1.0945	2.1430	2.1358	2.6123	3.3173		1.7646	3.0632	2.5073	2.5409	2.4580
H7	1.0945	2.1358	2.1430	3.3173	2.6123	1.7646		2.5409	2.4580	3.0632	2.5073
H8	2.1700	1.0916	2.7640	2.0158	2.6472	3.0632	2.5409		1.7854	3.0294	3.7887
H9	2.1680	1.0922	3.4814	2.0155	3.9283	2.5073	2.4580	1.7854		3.7887	4.3165
H10	2.1700	2.7640	1.0916	2.6472	2.0158	2.5409	3.0632	3.0294	3.7887		1.7854
H11	2.1680	3.4814	1.0922	3.9283	2.0155	2.4580	2.5073	3.7887	4.3165	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.582	C1	C2	H8	111.599
C1	C2	H9	111.405	C1	C3	F5	109.582
C1	C3	H10	111.599	C1	C3	H11	111.405
C2	C1	C3	113.255	C2	C1	H6	109.279
C2	C1	H7	108.715	C3	C1	H6	108.715
C3	C1	H7	109.279	F4	C2	H8	107.221
F4	C2	H9	107.161	F5	C3	H10	107.221
F5	C3	H11	107.161	H6	C1	H7	107.435
H8	C2	H9	109.686	H10	C3	H11	109.686

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.031
2	C	0.135
3	C	0.135
4	F	-0.250
5	F	-0.250
6	H	0.030
7	H	0.030
8	H	0.053
9	H	0.047
10	H	0.053
11	H	0.047

<r²>	131.325
(<r²>)^1/2	11.460

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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