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	hartrees
Energy at 0K	-315.875971
Energy at 298.15K
HF Energy	-315.875971
Nuclear repulsion energy	188.400630

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	3129	3019	31.25	42.02	0.73	0.85
2	A	3086	2978	5.64	162.14	0.04	0.07
3	A	3072	2964	0.07	81.28	0.22	0.37
4	A	1566	1511	2.06	21.75	0.74	0.85
5	A	1526	1473	7.38	11.99	0.75	0.86
6	A	1468	1416	6.48	5.00	0.75	0.86
7	A	1345	1298	0.61	27.60	0.71	0.83
8	A	1267	1222	0.10	15.32	0.74	0.85
9	A	1127	1088	6.74	3.14	0.75	0.86
10	A	1008	972	33.23	5.19	0.65	0.79
11	A	881	850	0.64	11.16	0.15	0.26
12	A	550	530	2.92	0.95	0.70	0.83
13	A	263	254	4.35	0.32	0.50	0.67
14	A	94	91	2.98	0.04	0.58	0.73
15	B	3139	3029	32.54	10.31	0.75	0.86
16	B	3117	3008	12.15	93.77	0.75	0.86
17	B	3071	2963	70.42	39.16	0.75	0.86
18	B	1581	1526	6.38	0.07	0.75	0.86
19	B	1442	1391	8.58	1.51	0.75	0.86
20	B	1418	1369	3.49	3.25	0.75	0.86
21	B	1257	1213	6.93	3.07	0.75	0.86
22	B	1134	1094	17.00	0.06	0.75	0.86
23	B	1072	1035	35.37	4.49	0.75	0.86
24	B	984	950	21.78	4.88	0.75	0.86
25	B	795	767	3.15	0.81	0.75	0.86
26	B	390	376	7.43	0.36	0.75	0.86
27	B	212	204	15.69	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.046
C2	0.000	1.238	0.153
C3	0.000	-1.238	0.153
F4	1.172	1.180	-0.665
F5	-1.172	-1.180	-0.665
H6	0.891	-0.006	1.680
H7	-0.891	0.006	1.680
H8	-0.883	1.199	-0.489
H9	0.007	2.163	0.737
H10	0.883	-1.199	-0.489
H11	-0.007	-2.163	0.737

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5260	1.5260	2.3860	2.3860	1.0943	1.0943	2.1387	2.1850	2.1387	2.1850
C2	1.5260		2.4760	1.4308	2.8093	2.1618	2.1552	1.0929	1.0941	2.6708	3.4509
C3	1.5260	2.4760		2.8093	1.4308	2.1552	2.1618	2.6708	3.4509	1.0929	1.0941
F4	2.3860	1.4308	2.8093		3.3272	2.6432	3.3375	2.0630	2.0714	2.4036	3.8125
F5	2.3860	2.8093	1.4308	3.3272		3.3375	2.6432	2.4036	3.8125	2.0630	2.0714
H6	1.0943	2.1618	2.1552	2.6432	3.3375		1.7825	3.0510	2.5251	2.4764	2.5200
H7	1.0943	2.1552	2.1618	3.3375	2.6432	1.7825		2.4764	2.5200	3.0510	2.5251
H8	2.1387	1.0929	2.6708	2.0630	2.4036	3.0510	2.4764		1.7959	2.9787	3.6849
H9	2.1850	1.0941	3.4509	2.0714	3.8125	2.5251	2.5200	1.7959		3.6849	4.3263
H10	2.1387	2.6708	1.0929	2.4036	2.0630	2.4764	3.0510	2.9787	3.6849		1.7959
H11	2.1850	3.4509	1.0941	3.8125	2.0714	2.5200	2.5251	3.6849	4.3263	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.559	C1	C2	H8	108.366
C1	C2	H9	111.958	C1	C3	F5	107.559
C1	C3	H10	108.366	C1	C3	H11	111.958
C2	C1	C3	108.436	C2	C1	H6	110.091
C2	C1	H7	109.572	C3	C1	H6	109.572
C3	C1	H7	110.091	F4	C2	H8	108.933
F4	C2	H9	109.529	F5	C3	H10	108.933
F5	C3	H11	109.529	H6	C1	H7	109.068
H8	C2	H9	110.408	H10	C3	H11	110.408

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.486
2	C	-0.059
3	C	-0.059
4	F	-0.301
5	F	-0.301
6	H	0.209
7	H	0.209
8	H	0.206
9	H	0.189
10	H	0.206
11	H	0.189

	x	y	z
x	4.421	-0.023	0.000
y	-0.023	4.842	0.000
z	0.000	0.000	4.369

<r²>	124.118
(<r²>)^1/2	11.141

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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