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	hartrees
Energy at 0K	-315.987467
Energy at 298.15K
HF Energy	-315.987467
Nuclear repulsion energy	188.516632

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	3303	2986	35.37	46.71	0.75	0.85
2	A	3245	2934	6.20	217.27	0.02	0.04
3	A	3193	2888	14.33	89.41	0.18	0.31
4	A	1649	1491	0.15	11.28	0.75	0.86
5	A	1589	1437	10.57	7.47	0.69	0.82
6	A	1564	1414	11.35	1.38	0.22	0.35
7	A	1421	1284	1.18	17.78	0.70	0.82
8	A	1346	1217	1.36	5.52	0.64	0.78
9	A	1220	1103	26.20	2.35	0.74	0.85
10	A	1090	986	60.94	5.51	0.67	0.81
11	A	925	836	0.31	12.47	0.11	0.20
12	A	573	518	4.98	0.55	0.66	0.80
13	A	260	236	5.54	0.25	0.17	0.29
14	A	90	82	5.81	0.03	0.73	0.85
15	B	3302	2985	31.42	52.17	0.75	0.86
16	B	3247	2936	91.90	25.85	0.75	0.86
17	B	3232	2923	12.69	88.64	0.75	0.86
18	B	1649	1491	2.21	0.02	0.75	0.86
19	B	1554	1405	17.15	0.11	0.75	0.86
20	B	1515	1370	6.59	0.93	0.75	0.86
21	B	1366	1235	7.62	0.73	0.75	0.86
22	B	1213	1097	27.96	1.35	0.75	0.86
23	B	1175	1062	139.00	4.86	0.75	0.86
24	B	1037	938	37.94	3.54	0.75	0.86
25	B	851	769	7.10	1.29	0.75	0.86
26	B	447	405	10.74	0.28	0.75	0.86
27	B	192	173	13.12	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.958
C2	0.000	1.266	0.127
C3	0.000	-1.266	0.127
F4	1.172	1.336	-0.601
F5	-1.172	-1.336	-0.601
H6	0.877	-0.005	1.600
H7	-0.877	0.005	1.600
H8	-0.818	1.283	-0.580
H9	-0.041	2.147	0.753
H10	0.818	-1.283	-0.580
H11	0.041	-2.147	0.753

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5145	1.5145	2.3644	2.3644	1.0869	1.0869	2.1642	2.1574	2.1642	2.1574
C2	1.5145		2.5311	1.3814	2.9446	2.1342	2.1287	1.0812	1.0823	2.7688	3.4700
C3	1.5145	2.5311		2.9446	1.3814	2.1287	2.1342	2.7688	3.4700	1.0812	1.0823
F4	2.3644	1.3814	2.9446		3.5545	2.5942	3.2890	1.9911	1.9908	2.6432	3.9044
F5	2.3644	2.9446	1.3814	3.5545		3.2890	2.5942	2.6432	3.9044	1.9911	1.9908
H6	1.0869	2.1342	2.1287	2.5942	3.2890		1.7540	3.0475	2.4883	2.5286	2.4511
H7	1.0869	2.1287	2.1342	3.2890	2.5942	1.7540		2.5286	2.4511	3.0475	2.4883
H8	2.1642	1.0812	2.7688	1.9911	2.6432	3.0475	2.5286		1.7683	3.0440	3.7795
H9	2.1574	1.0823	3.4700	1.9908	3.9044	2.4883	2.4511	1.7683		3.7795	4.2953
H10	2.1642	2.7688	1.0812	2.6432	1.9911	2.5286	3.0475	3.0440	3.7795		1.7683
H11	2.1574	3.4700	1.0823	3.9044	1.9908	2.4511	2.4883	3.7795	4.2953	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.378	C1	C2	H8	111.891
C1	C2	H9	111.280	C1	C3	F5	109.378
C1	C3	H10	111.891	C1	C3	H11	111.280
C2	C1	C3	113.369	C2	C1	H6	109.148
C2	C1	H7	108.714	C3	C1	H6	108.714
C3	C1	H7	109.148	F4	C2	H8	107.273
F4	C2	H9	107.187	F5	C3	H10	107.273
F5	C3	H11	107.187	H6	C1	H7	107.590
H8	C2	H9	109.640	H10	C3	H11	109.640

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

using model chemistry: HF/6-31+G**

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	-0.301
2	C	0.140
3	C	0.140
4	F	-0.404
5	F	-0.404
6	H	0.151
7	H	0.151
8	H	0.139
9	H	0.124
10	H	0.139
11	H	0.124

	x	y	z
x	4.949	0.007	0.000
y	0.007	5.371	0.000
z	0.000	0.000	4.947

<r²>	129.794
(<r²>)^1/2	11.393

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

using model chemistry: HF/6-31+G**

States and conformations

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