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	hartrees
Energy at 0K	-317.616384
Energy at 298.15K
HF Energy	-317.616384
Nuclear repulsion energy	188.384541

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	3138	3003	28.77	49.62	0.68	0.81
2	A	3084	2951	3.09	276.78	0.01	0.01
3	A	3071	2939	4.55	62.87	0.31	0.48
4	A	1517	1452	0.73	12.20	0.72	0.84
5	A	1455	1392	11.56	6.02	0.73	0.84
6	A	1443	1381	6.99	1.86	0.45	0.62
7	A	1323	1266	0.64	19.45	0.71	0.83
8	A	1253	1199	0.50	7.07	0.64	0.78
9	A	1133	1085	23.80	2.03	0.73	0.84
10	A	1017	973	48.61	4.49	0.72	0.84
11	A	887	848	0.11	8.87	0.12	0.21
12	A	539	516	3.68	0.66	0.73	0.84
13	A	244	234	4.25	0.37	0.21	0.34
14	A	87	83	4.34	0.04	0.73	0.84
15	B	3139	3004	25.62	28.57	0.75	0.86
16	B	3119	2985	18.49	88.13	0.75	0.86
17	B	3080	2947	57.51	41.93	0.75	0.86
18	B	1518	1453	5.56	0.02	0.75	0.86
19	B	1424	1362	13.15	0.94	0.75	0.86
20	B	1396	1336	3.15	1.14	0.75	0.86
21	B	1272	1217	5.98	1.15	0.75	0.86
22	B	1129	1081	13.23	0.81	0.75	0.86
23	B	1097	1050	119.37	3.33	0.75	0.86
24	B	971	929	29.21	3.26	0.75	0.86
25	B	786	752	2.51	0.89	0.75	0.86
26	B	416	398	8.13	0.43	0.75	0.86
27	B	183	175	10.37	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.964
C2	0.000	1.256	0.131
C3	0.000	-1.256	0.131
F4	1.175	1.328	-0.608
F5	-1.175	-1.328	-0.608
H6	0.880	-0.007	1.610
H7	-0.880	0.007	1.610
H8	-0.833	1.262	-0.572
H9	-0.050	2.145	0.758
H10	0.833	-1.262	-0.572
H11	0.050	-2.145	0.758

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5070	1.5070	2.3696	2.3696	1.0913	1.0913	2.1548	2.1559	2.1548	2.1559
C2	1.5070		2.5117	1.3897	2.9328	2.1341	2.1264	1.0895	1.0897	2.7430	3.4590
C3	1.5070	2.5117		2.9328	1.3897	2.1264	2.1341	2.7430	3.4590	1.0895	1.0897
F4	2.3696	1.3897	2.9328		3.5454	2.6052	3.2994	2.0087	2.0087	2.6120	3.8982
F5	2.3696	2.9328	1.3897	3.5454		3.2994	2.6052	2.6120	3.8982	2.0087	2.0087
H6	1.0913	2.1341	2.1264	2.6052	3.2994		1.7597	3.0494	2.4940	2.5170	2.4473
H7	1.0913	2.1264	2.1341	3.2994	2.6052	1.7597		2.5170	2.4473	3.0494	2.4940
H8	2.1548	1.0895	2.7430	2.0087	2.6120	3.0494	2.5170		1.7785	3.0232	3.7623
H9	2.1559	1.0897	3.4590	2.0087	3.8982	2.4940	2.4473	1.7785		3.7623	4.2921
H10	2.1548	2.7430	1.0895	2.6120	2.0087	2.5170	3.0494	3.0232	3.7623		1.7785
H11	2.1559	3.4590	1.0897	3.8982	2.0087	2.4473	2.4940	3.7623	4.2921	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.708	C1	C2	H8	111.151
C1	C2	H9	111.230	C1	C3	F5	109.708
C1	C3	H10	111.151	C1	C3	H11	111.230
C2	C1	C3	112.882	C2	C1	H6	109.395
C2	C1	H7	108.788	C3	C1	H6	108.788
C3	C1	H7	109.395	F4	C2	H8	107.619
F4	C2	H9	107.606	F5	C3	H10	107.619
F5	C3	H11	107.606	H6	C1	H7	107.449
H8	C2	H9	109.396	H10	C3	H11	109.396

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

using model chemistry: B1B95/TZVP

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	-0.248
2	C	-0.005
3	C	-0.005
4	F	-0.250
5	F	-0.250
6	H	0.130
7	H	0.130
8	H	0.130
9	H	0.119
10	H	0.130
11	H	0.119

	x	y	z
x	5.271	-0.008	0.000
y	-0.008	5.833	0.000
z	0.000	0.000	5.297

<r²>	129.233
(<r²>)^1/2	11.368

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

using model chemistry: B1B95/TZVP

States and conformations

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