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	hartrees
Energy at 0K	-317.575297
Energy at 298.15K
HF Energy	-317.575297
Nuclear repulsion energy	187.029570

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	3149	3017	24.94	43.96	0.71	0.83
2	A	3088	2959	4.30	292.23	0.01	0.02
3	A	3070	2942	6.48	75.45	0.18	0.31
4	A	1493	1430	0.20	7.26	0.72	0.84
5	A	1436	1376	11.64	4.55	0.73	0.84
6	A	1414	1355	4.64	0.80	0.05	0.10
7	A	1306	1251	1.22	10.41	0.63	0.77
8	A	1233	1181	0.50	3.83	0.57	0.73
9	A	1122	1075	23.40	1.56	0.75	0.86
10	A	1005	963	47.40	4.12	0.68	0.81
11	A	886	849	0.41	10.70	0.06	0.11
12	A	528	506	2.93	0.56	0.67	0.80
13	A	240	230	4.46	0.33	0.19	0.32
14	A	83	80	4.19	0.10	0.73	0.84
15	B	3149	3017	21.19	37.78	0.75	0.86
16	B	3123	2993	20.32	71.61	0.75	0.86
17	B	3084	2956	56.19	33.79	0.75	0.86
18	B	1491	1429	5.78	0.17	0.75	0.86
19	B	1409	1350	10.89	0.09	0.75	0.86
20	B	1371	1314	2.42	0.45	0.75	0.86
21	B	1249	1197	5.89	0.46	0.75	0.86
22	B	1124	1077	7.57	0.94	0.75	0.86
23	B	1087	1041	121.90	2.91	0.75	0.86
24	B	958	918	32.67	2.57	0.75	0.86
25	B	777	745	2.38	0.77	0.75	0.86
26	B	413	396	8.29	0.27	0.75	0.86
27	B	172	165	9.73	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.955
C2	0.000	1.265	0.127
C3	0.000	-1.265	0.127
F4	1.192	1.354	-0.600
F5	-1.192	-1.354	-0.600
H6	0.885	-0.008	1.607
H7	-0.885	0.008	1.607
H8	-0.824	1.275	-0.597
H9	-0.060	2.158	0.762
H10	0.824	-1.275	-0.597
H11	0.060	-2.158	0.762

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5117	1.5117	2.3819	2.3819	1.0992	1.0992	2.1711	2.1670	2.1711	2.1670
C2	1.5117		2.5294	1.3993	2.9677	2.1429	2.1335	1.0969	1.0974	2.7662	3.4812
C3	1.5117	2.5294		2.9677	1.3993	2.1335	2.1429	2.7662	3.4812	1.0969	1.0974
F4	2.3819	1.3993	2.9677		3.6079	2.6111	3.3162	2.0175	2.0173	2.6544	3.9331
F5	2.3819	2.9677	1.3993	3.6079		3.3162	2.6111	2.6544	3.9331	2.0175	2.0173
H6	1.0992	2.1429	2.1335	2.6111	3.3162		1.7710	3.0696	2.5091	2.5425	2.4526
H7	1.0992	2.1335	2.1429	3.3162	2.6111	1.7710		2.5425	2.4526	3.0696	2.5091
H8	2.1711	1.0969	2.7662	2.0175	2.6544	3.0696	2.5425		1.7919	3.0356	3.7960
H9	2.1670	1.0974	3.4812	2.0173	3.9331	2.5091	2.4526	1.7919		3.7960	4.3168
H10	2.1711	2.7662	1.0969	2.6544	2.0175	2.5425	3.0696	3.0356	3.7960		1.7919
H11	2.1670	3.4812	1.0974	3.9331	2.0173	2.4526	2.5091	3.7960	4.3168	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.760	C1	C2	H8	111.677
C1	C2	H9	111.326	C1	C3	F5	109.760
C1	C3	H10	111.677	C1	C3	H11	111.326
C2	C1	C3	113.567	C2	C1	H6	109.304
C2	C1	H7	108.572	C3	C1	H6	108.572
C3	C1	H7	109.304	F4	C2	H8	107.222
F4	C2	H9	107.176	F5	C3	H10	107.222
F5	C3	H11	107.176	H6	C1	H7	107.340
H8	C2	H9	109.496	H10	C3	H11	109.496

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.341
2	C	0.882
3	C	0.882
4	F	-0.470
5	F	-0.470
6	H	-0.170
7	H	-0.170
8	H	-0.205
9	H	-0.207
10	H	-0.205
11	H	-0.207

	x	y	z
x	5.867	0.057	0.000
y	0.057	6.485	0.000
z	0.000	0.000	5.854

<r²>	131.537
(<r²>)^1/2	11.469

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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