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	hartrees
Energy at 0K	-313.246492
Energy at 298.15K
HF Energy	-313.246492
Nuclear repulsion energy	183.772785

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	3391	2981	2.72	28.84	0.02	0.04
2	A	3373	2965	8.50	39.16	0.70	0.82
3	A	3276	2879	0.49	60.21	0.02	0.04
4	A	1674	1471	0.33	16.26	0.75	0.86
5	A	1651	1451	2.67	15.29	0.75	0.86
6	A	1554	1366	9.31	6.08	0.67	0.80
7	A	1398	1229	0.34	26.98	0.74	0.85
8	A	1316	1157	0.58	8.67	0.73	0.84
9	A	1225	1076	11.28	1.38	0.75	0.85
10	A	1109	975	1.79	5.11	0.59	0.74
11	A	920	808	1.40	9.02	0.20	0.33
12	A	531	467	0.20	0.93	0.73	0.84
13	A	227	199	1.54	0.25	0.37	0.54
14	A	76	67	1.15	0.09	0.74	0.85
15	B	3504	3080	0.48	27.96	0.75	0.86
16	B	3374	2965	8.59	35.91	0.75	0.86
17	B	3275	2879	25.73	19.27	0.75	0.86
18	B	1673	1471	1.20	1.98	0.75	0.86
19	B	1517	1333	17.76	3.17	0.75	0.86
20	B	1502	1320	6.30	0.44	0.75	0.86
21	B	1323	1163	5.75	0.42	0.75	0.86
22	B	1247	1096	25.37	1.53	0.75	0.86
23	B	1174	1032	6.66	4.62	0.75	0.86
24	B	1040	914	0.28	3.16	0.75	0.86
25	B	844	742	1.10	1.28	0.75	0.86
26	B	408	359	1.76	0.37	0.75	0.86
27	B	120	106	2.23	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.005
C2	0.000	1.293	0.129
C3	0.000	-1.293	0.129
F4	1.172	1.400	-0.633
F5	-1.172	-1.400	-0.633
H6	0.891	-0.010	1.651
H7	-0.891	0.010	1.651
H8	-0.892	1.269	-0.539
H9	-0.107	2.180	0.796
H10	0.892	-1.269	-0.539
H11	0.107	-2.180	0.796

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5615	1.5615	2.4527	2.4527	1.1005	1.1005	2.1884	2.1929	2.1884	2.1929
C2	1.5615		2.5862	1.4023	3.0342	2.1922	2.1805	1.1150	1.1148	2.7942	3.5384
C3	1.5615	2.5862		3.0342	1.4023	2.1805	2.1922	2.7942	3.5384	1.1150	1.1148
F4	2.4527	1.4023	3.0342		3.6510	2.6986	3.3769	2.0704	2.0705	2.6851	3.9993
F5	2.4527	3.0342	1.4023	3.6510		3.3769	2.6986	2.6851	3.9993	2.0704	2.0705
H6	1.1005	2.1922	2.1805	2.6986	3.3769		1.7819	3.0999	2.5539	2.5258	2.4610
H7	1.1005	2.1805	2.1922	3.3769	2.6986	1.7819		2.5258	2.4610	3.0999	2.5539
H8	2.1884	1.1150	2.7942	2.0704	2.6851	3.0999	2.5258		1.7969	3.1028	3.8312
H9	2.1929	1.1148	3.5384	2.0705	3.9993	2.5539	2.4610	1.7969		3.8312	4.3658
H10	2.1884	2.7942	1.1150	2.6851	2.0704	2.5258	3.0999	3.1028	3.8312		1.7969
H11	2.1929	3.5384	1.1148	3.9993	2.0705	2.4610	2.5539	3.8312	4.3658	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.581	C1	C2	H8	108.551
C1	C2	H9	108.898	C1	C3	F5	111.581
C1	C3	H10	108.551	C1	C3	H11	108.898
C2	C1	C3	111.813	C2	C1	H6	109.662
C2	C1	H7	108.761	C3	C1	H6	108.761
C3	C1	H7	109.662	F4	C2	H8	110.147
F4	C2	H9	110.162	F5	C3	H10	110.147
F5	C3	H11	110.162	H6	C1	H7	108.111
H8	C2	H9	107.389	H10	C3	H11	107.389

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

using model chemistry: mPW1PW91/STO-3G

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	-0.161
2	C	-0.039
3	C	-0.039
4	F	-0.111
5	F	-0.111
6	H	0.083
7	H	0.083
8	H	0.075
9	H	0.072
10	H	0.075
11	H	0.072

	x	y	z
x	2.750	0.062	0.000
y	0.062	2.730	0.000
z	0.000	0.000	2.574

<r²>	133.722
(<r²>)^1/2	11.564

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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