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	hartrees
Energy at 0K	-317.635105
Energy at 298.15K
HF Energy	-317.635105
Nuclear repulsion energy	186.132433

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	3128	3016	26.38	48.49	0.74	0.85
2	A	3072	2962	4.21	241.81	0.02	0.04
3	A	3042	2933	8.78	94.39	0.16	0.28
4	A	1514	1460	0.38	12.18	0.75	0.86
5	A	1461	1409	9.42	6.99	0.74	0.85
6	A	1427	1376	10.00	1.56	0.35	0.52
7	A	1308	1261	0.46	17.23	0.70	0.83
8	A	1235	1191	0.75	6.47	0.68	0.81
9	A	1115	1075	15.60	1.63	0.75	0.86
10	A	984	949	57.45	5.87	0.66	0.79
11	A	865	834	0.52	10.13	0.10	0.17
12	A	528	509	3.68	0.74	0.68	0.81
13	A	242	233	4.91	0.30	0.21	0.35
14	A	84	81	4.93	0.09	0.74	0.85
15	B	3128	3016	22.27	51.95	0.75	0.86
16	B	3088	2978	33.73	64.52	0.75	0.86
17	B	3067	2957	46.66	52.74	0.75	0.86
18	B	1513	1459	4.66	0.08	0.75	0.86
19	B	1411	1360	10.74	0.81	0.75	0.86
20	B	1388	1339	6.17	1.05	0.75	0.86
21	B	1249	1204	5.22	1.11	0.75	0.86
22	B	1116	1076	11.72	1.05	0.75	0.86
23	B	1063	1025	110.52	3.19	0.75	0.86
24	B	952	918	49.39	3.64	0.75	0.86
25	B	781	753	4.70	1.14	0.75	0.86
26	B	414	399	8.78	0.39	0.75	0.86
27	B	173	166	10.97	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.960
C2	0.000	1.272	0.129
C3	0.000	-1.272	0.129
F4	1.202	1.358	-0.604
F5	-1.202	-1.358	-0.604
H6	0.884	-0.006	1.611
H7	-0.884	0.006	1.611
H8	-0.819	1.285	-0.595
H9	-0.053	2.163	0.763
H10	0.819	-1.285	-0.595
H11	0.053	-2.163	0.763

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5193	1.5193	2.3953	2.3953	1.0975	1.0975	2.1776	2.1726	2.1776	2.1726
C2	1.5193		2.5439	1.4110	2.9834	2.1471	2.1395	1.0938	1.0943	2.7808	3.4932
C3	1.5193	2.5439		2.9834	1.4110	2.1395	2.1471	2.7808	3.4932	1.0938	1.0943
F4	2.3953	1.4110	2.9834		3.6277	2.6209	3.3294	2.0226	2.0226	2.6706	3.9480
F5	2.3953	2.9834	1.4110	3.6277		3.3294	2.6209	2.6706	3.9480	2.0226	2.0226
H6	1.0975	2.1471	2.1395	2.6209	3.3294		1.7679	3.0716	2.5107	2.5506	2.4619
H7	1.0975	2.1395	2.1471	3.3294	2.6209	1.7679		2.5506	2.4619	3.0716	2.5107
H8	2.1776	1.0938	2.7808	2.0226	2.6706	3.0716	2.5506		1.7895	3.0473	3.8067
H9	2.1726	1.0943	3.4932	2.0226	3.9480	2.5107	2.4619	1.7895		3.8067	4.3272
H10	2.1776	2.7808	1.0938	2.6706	2.0226	2.5506	3.0716	3.0473	3.8067		1.7895
H11	2.1726	3.4932	1.0943	3.9480	2.0226	2.4619	2.5107	3.8067	4.3272	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.603	C1	C2	H8	111.853
C1	C2	H9	111.422	C1	C3	F5	109.603
C1	C3	H10	111.853	C1	C3	H11	111.422
C2	C1	C3	113.688	C2	C1	H6	109.209
C2	C1	H7	108.618	C3	C1	H6	108.618
C3	C1	H7	109.209	F4	C2	H8	107.027
F4	C2	H9	106.991	F5	C3	H10	107.027
F5	C3	H11	106.991	H6	C1	H7	107.308
H8	C2	H9	109.733	H10	C3	H11	109.733

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

using model chemistry: B3LYP/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	-0.289
2	C	0.029
3	C	0.029
4	F	-0.339
5	F	-0.339
6	H	0.162
7	H	0.162
8	H	0.156
9	H	0.136
10	H	0.156
11	H	0.136

	x	y	z
x	5.490	0.049	0.000
y	0.049	6.010	0.000
z	0.000	0.000	5.475

<r²>	132.926
(<r²>)^1/2	11.529

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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