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	hartrees
Energy at 0K	-317.482751
Energy at 298.15K
HF Energy	-317.482751
Nuclear repulsion energy	189.462299

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	2989	38.57	50.26	0.73	0.84
2	A	3097	2940	6.48	227.62	0.00	0.01
3	A	3087	2930	2.65	39.56	0.73	0.84
4	A	1543	1465	1.11	16.59	0.72	0.84
5	A	1491	1415	8.82	10.52	0.75	0.86
6	A	1462	1387	13.49	3.02	0.69	0.82
7	A	1327	1260	0.17	26.98	0.71	0.83
8	A	1262	1198	0.44	9.69	0.70	0.82
9	A	1145	1087	31.19	1.38	0.74	0.85
10	A	1041	988	31.96	5.12	0.70	0.83
11	A	900	854	0.01	9.65	0.16	0.28
12	A	544	517	3.55	0.64	0.73	0.84
13	A	235	223	3.49	0.18	0.21	0.35
14	A	89	85	2.79	0.01	0.36	0.53
15	B	3154	2994	42.21	15.20	0.75	0.86
16	B	3136	2977	14.86	102.48	0.75	0.86
17	B	3091	2934	72.53	42.82	0.75	0.86
18	B	1547	1469	4.04	0.07	0.75	0.86
19	B	1435	1362	14.31	2.60	0.75	0.86
20	B	1410	1338	5.03	1.05	0.75	0.86
21	B	1275	1210	7.14	0.99	0.75	0.86
22	B	1146	1088	45.26	0.54	0.75	0.86
23	B	1127	1070	66.11	4.44	0.75	0.86
24	B	988	938	15.87	3.97	0.75	0.86
25	B	786	746	1.14	0.66	0.75	0.86
26	B	415	394	6.39	0.27	0.75	0.86
27	B	180	171	10.91	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.993
C2	0.000	1.250	0.144
C3	0.000	-1.250	0.144
F4	1.144	1.268	-0.636
F5	-1.144	-1.268	-0.636
H6	0.883	-0.004	1.640
H7	-0.883	0.004	1.640
H8	-0.867	1.259	-0.522
H9	-0.010	2.153	0.760
H10	0.867	-1.259	-0.522
H11	0.010	-2.153	0.760

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5110	1.5110	2.3599	2.3599	1.0943	1.0943	2.1522	2.1657	2.1522	2.1657
C2	1.5110		2.4993	1.3842	2.8731	2.1423	2.1373	1.0928	1.0936	2.7365	3.4581
C3	1.5110	2.4993		2.8731	1.3842	2.1373	2.1423	2.7365	3.4581	1.0928	1.0936
F4	2.3599	1.3842	2.8731		3.4154	2.6199	3.2987	2.0135	2.0155	2.5451	3.8648
F5	2.3599	2.8731	1.3842	3.4154		3.2987	2.6199	2.5451	3.8648	2.0135	2.0155
H6	1.0943	2.1423	2.1373	2.6199	3.2987		1.7659	3.0544	2.4952	2.4995	2.4805
H7	1.0943	2.1373	2.1423	3.2987	2.6199	1.7659		2.4995	2.4805	3.0544	2.4952
H8	2.1522	1.0928	2.7365	2.0135	2.5451	3.0544	2.4995		1.7819	3.0571	3.7491
H9	2.1657	1.0936	3.4581	2.0155	3.8648	2.4952	2.4805	1.7819		3.7491	4.3062
H10	2.1522	2.7365	1.0928	2.5451	2.0135	2.4995	3.0544	3.0571	3.7491		1.7819
H11	2.1657	3.4581	1.0936	3.8648	2.0155	2.4805	2.4952	3.7491	4.3062	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.122	C1	C2	H8	110.467
C1	C2	H9	111.504	C1	C3	F5	109.122
C1	C3	H10	110.467	C1	C3	H11	111.504
C2	C1	C3	111.595	C2	C1	H6	109.589
C2	C1	H7	109.201	C3	C1	H6	109.201
C3	C1	H7	109.589	F4	C2	H8	108.183
F4	C2	H9	108.300	F5	C3	H10	108.183
F5	C3	H11	108.300	H6	C1	H7	107.578
H8	C2	H9	109.179	H10	C3	H11	109.179

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

using model chemistry: B1B95/6-31G*

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	-0.388
2	C	0.020
3	C	0.020
4	F	-0.324
5	F	-0.324
6	H	0.175
7	H	0.175
8	H	0.168
9	H	0.154
10	H	0.168
11	H	0.154

	x	y	z
x	4.737	-0.012	0.000
y	-0.012	5.326	0.000
z	0.000	0.000	4.774

<r²>	125.630
(<r²>)^1/2	11.208

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

using model chemistry: B1B95/6-31G*

States and conformations

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