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	hartrees
Energy at 0K	-317.514713
Energy at 298.15K
HF Energy	-317.514713
Nuclear repulsion energy	187.851493

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	3157	3020	25.62	51.50	0.72	0.84
2	A	3098	2963	3.56	253.34	0.01	0.03
3	A	3078	2945	6.67	79.25	0.22	0.35
4	A	1517	1452	0.38	12.38	0.75	0.86
5	A	1459	1396	11.62	6.96	0.74	0.85
6	A	1433	1371	9.06	1.51	0.32	0.49
7	A	1315	1258	0.70	18.02	0.70	0.83
8	A	1243	1189	0.39	6.19	0.66	0.79
9	A	1130	1081	25.94	1.85	0.74	0.85
10	A	1016	972	48.02	5.24	0.64	0.78
11	A	887	849	0.13	9.75	0.11	0.20
12	A	535	512	3.54	0.66	0.69	0.82
13	A	240	230	4.89	0.24	0.21	0.34
14	A	85	81	4.50	0.07	0.74	0.85
15	B	3158	3021	23.34	41.16	0.75	0.86
16	B	3131	2995	19.24	81.32	0.75	0.86
17	B	3094	2960	56.75	42.47	0.75	0.86
18	B	1517	1451	5.08	0.07	0.75	0.86
19	B	1421	1359	13.43	0.76	0.75	0.86
20	B	1387	1327	4.59	1.12	0.75	0.86
21	B	1259	1204	6.38	0.90	0.75	0.86
22	B	1127	1079	10.66	1.27	0.75	0.86
23	B	1097	1050	128.89	3.45	0.75	0.86
24	B	968	926	29.04	3.30	0.75	0.86
25	B	785	750	2.22	0.82	0.75	0.86
26	B	413	395	8.30	0.35	0.75	0.86
27	B	177	169	10.89	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.964
C2	0.000	1.259	0.130
C3	0.000	-1.259	0.130
F4	1.184	1.329	-0.606
F5	-1.184	-1.329	-0.606
H6	0.882	-0.005	1.612
H7	-0.882	0.005	1.612
H8	-0.827	1.268	-0.582
H9	-0.046	2.153	0.756
H10	0.827	-1.268	-0.582
H11	0.046	-2.153	0.756

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5103	1.5103	2.3734	2.3734	1.0942	1.0942	2.1643	2.1638	2.1643	2.1638
C2	1.5103		2.5188	1.3958	2.9400	2.1381	2.1319	1.0917	1.0920	2.7535	3.4698
C3	1.5103	2.5188		2.9400	1.3958	2.1319	2.1381	2.7535	3.4698	1.0917	1.0920
F4	2.3734	1.3958	2.9400		3.5593	2.6060	3.3073	2.0115	2.0117	2.6220	3.9084
F5	2.3734	2.9400	1.3958	3.5593		3.3073	2.6060	2.6220	3.9084	2.0115	2.0117
H6	1.0942	2.1381	2.1319	2.6060	3.3073		1.7637	3.0588	2.5006	2.5324	2.4587
H7	1.0942	2.1319	2.1381	3.3073	2.6060	1.7637		2.5324	2.4587	3.0588	2.5006
H8	2.1643	1.0917	2.7535	2.0115	2.6220	3.0588	2.5324		1.7841	3.0285	3.7765
H9	2.1638	1.0920	3.4698	2.0117	3.9084	2.5006	2.4587	1.7841		3.7765	4.3076
H10	2.1643	2.7535	1.0917	2.6220	2.0115	2.5324	3.0588	3.0285	3.7765		1.7841
H11	2.1638	3.4698	1.0920	3.9084	2.0117	2.4587	2.5006	3.7765	4.3076	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.448	C1	C2	H8	111.549
C1	C2	H9	111.499	C1	C3	F5	109.448
C1	C3	H10	111.549	C1	C3	H11	111.499
C2	C1	C3	112.996	C2	C1	H6	109.314
C2	C1	H7	108.831	C3	C1	H6	108.831
C3	C1	H7	109.314	F4	C2	H8	107.294
F4	C2	H9	107.298	F5	C3	H10	107.294
F5	C3	H11	107.298	H6	C1	H7	107.402
H8	C2	H9	109.573	H10	C3	H11	109.573

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

using model chemistry: B1B95/6-31+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	-0.345
2	C	0.004
3	C	0.004
4	F	-0.327
5	F	-0.327
6	H	0.179
7	H	0.179
8	H	0.167
9	H	0.149
10	H	0.167
11	H	0.149

	x	y	z
x	5.362	0.029	0.000
y	0.029	5.902	0.000
z	0.000	0.000	5.368

<r²>	129.958
(<r²>)^1/2	11.400

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

using model chemistry: B1B95/6-31+G**

States and conformations

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