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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	3011	26.38	48.49	0.74	0.85
2	A	3072	2957	4.21	241.81	0.02	0.04
3	A	3042	2929	8.78	94.39	0.16	0.28
4	A	1514	1458	0.38	12.18	0.75	0.86
5	A	1461	1407	9.42	6.99	0.74	0.85
6	A	1427	1374	10.00	1.56	0.35	0.52
7	A	1308	1259	0.46	17.23	0.70	0.83
8	A	1235	1189	0.75	6.47	0.68	0.81
9	A	1115	1074	15.60	1.63	0.75	0.86
10	A	984	947	57.45	5.87	0.66	0.79
11	A	865	833	0.52	10.13	0.10	0.17
12	A	528	508	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	3011	22.27	51.95	0.75	0.86
16	B	3088	2973	33.73	64.52	0.75	0.86
17	B	3067	2953	46.66	52.74	0.75	0.86
18	B	1513	1457	4.66	0.08	0.75	0.86
19	B	1411	1358	10.74	0.81	0.75	0.86
20	B	1388	1337	6.17	1.05	0.75	0.86
21	B	1249	1202	5.22	1.11	0.75	0.86
22	B	1116	1074	11.72	1.05	0.75	0.86
23	B	1063	1023	110.52	3.19	0.75	0.86
24	B	952	917	49.39	3.64	0.75	0.86
25	B	781	752	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: B3LYPultrafine/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: B3LYPultrafine/6-31+G**

States and conformations

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