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	hartrees
Energy at 0K	-317.655118
Energy at 298.15K
HF Energy	-317.655118
Nuclear repulsion energy	187.729203

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	3127	2987	28.97	46.68	0.67	0.80
2	A	3074	2937	3.89	288.41	0.01	0.01
3	A	3061	2924	4.40	50.53	0.39	0.56
4	A	1521	1453	0.49	9.40	0.72	0.84
5	A	1464	1399	9.55	5.07	0.73	0.84
6	A	1442	1377	7.11	1.25	0.12	0.21
7	A	1325	1266	0.99	13.90	0.67	0.80
8	A	1252	1196	0.56	5.36	0.63	0.77
9	A	1135	1084	22.51	1.70	0.70	0.82
10	A	1018	973	48.67	3.91	0.73	0.84
11	A	881	841	0.04	9.61	0.09	0.16
12	A	538	514	3.25	0.62	0.69	0.82
13	A	248	237	3.86	0.31	0.25	0.40
14	A	84	80	4.03	0.06	0.75	0.86
15	B	3129	2988	24.88	27.95	0.75	0.86
16	B	3110	2970	17.80	84.59	0.75	0.86
17	B	3070	2932	58.07	37.58	0.75	0.86
18	B	1521	1453	5.64	0.07	0.75	0.86
19	B	1425	1361	11.53	0.31	0.75	0.86
20	B	1400	1337	2.04	0.54	0.75	0.86
21	B	1270	1214	5.99	0.83	0.75	0.86
22	B	1129	1079	15.20	0.76	0.75	0.86
23	B	1098	1048	117.78	2.93	0.75	0.86
24	B	974	930	29.53	2.69	0.75	0.86
25	B	792	756	2.79	0.91	0.75	0.86
26	B	424	405	8.00	0.33	0.75	0.86
27	B	181	173	9.25	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.957
C2	0.000	1.264	0.127
C3	0.000	-1.264	0.127
F4	1.179	1.352	-0.601
F5	-1.179	-1.352	-0.601
H6	0.880	-0.007	1.604
H7	-0.880	0.007	1.604
H8	-0.827	1.271	-0.584
H9	-0.062	2.150	0.761
H10	0.827	-1.271	-0.584
H11	0.062	-2.150	0.761

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5124	1.5124	2.3767	2.3767	1.0924	1.0924	2.1626	2.1593	2.1626	2.1593
C2	1.5124		2.5279	1.3889	2.9606	2.1381	2.1303	1.0908	1.0910	2.7600	3.4724
C3	1.5124	2.5279		2.9606	1.3889	2.1303	2.1381	2.7600	3.4724	1.0908	1.0910
F4	2.3767	1.3889	2.9606		3.5885	2.6076	3.3041	2.0085	2.0080	2.6471	3.9201
F5	2.3767	2.9606	1.3889	3.5885		3.3041	2.6076	2.6471	3.9201	2.0085	2.0080
H6	1.0924	2.1381	2.1303	2.6076	3.3041		1.7606	3.0557	2.4993	2.5280	2.4440
H7	1.0924	2.1303	2.1381	3.3041	2.6076	1.7606		2.5280	2.4440	3.0557	2.4993
H8	2.1626	1.0908	2.7600	2.0085	2.6471	3.0557	2.5280		1.7795	3.0338	3.7818
H9	2.1593	1.0910	3.4724	2.0080	3.9201	2.4993	2.4440	1.7795		3.7818	4.3008
H10	2.1626	2.7600	1.0908	2.6471	2.0085	2.5280	3.0557	3.0338	3.7818		1.7795
H11	2.1593	3.4724	1.0910	3.9201	2.0080	2.4440	2.4993	3.7818	4.3008	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.937	C1	C2	H8	111.319
C1	C2	H9	111.048	C1	C3	F5	109.937
C1	C3	H10	111.319	C1	C3	H11	111.048
C2	C1	C3	113.385	C2	C1	H6	109.278
C2	C1	H7	108.672	C3	C1	H6	108.672
C3	C1	H7	109.278	F4	C2	H8	107.575
F4	C2	H9	107.531	F5	C3	H10	107.575
F5	C3	H11	107.531	H6	C1	H7	107.386
H8	C2	H9	109.295	H10	C3	H11	109.295

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

using model chemistry: wB97X-D/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	-0.131
2	C	0.102
3	C	0.102
4	F	-0.255
5	F	-0.255
6	H	0.064
7	H	0.064
8	H	0.078
9	H	0.076
10	H	0.078
11	H	0.076

	x	y	z
x	5.491	0.016	0.000
y	0.016	6.099	0.000
z	0.000	0.000	5.510

<r²>	130.598
(<r²>)^1/2	11.428

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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