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	hartrees
Energy at 0K	-315.544621
Energy at 298.15K
HF Energy	-315.544621
Nuclear repulsion energy	189.129257

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	3153	3026	26.39	43.78	0.72	0.84
2	A	3106	2981	4.03	153.59	0.05	0.09
3	A	3091	2967	0.05	88.12	0.17	0.29
4	A	1564	1501	1.90	21.30	0.74	0.85
5	A	1517	1456	10.11	11.35	0.75	0.86
6	A	1469	1410	5.62	4.67	0.75	0.86
7	A	1351	1296	0.37	27.25	0.71	0.83
8	A	1272	1221	0.02	14.57	0.74	0.85
9	A	1137	1091	10.03	2.42	0.74	0.85
10	A	1032	991	30.89	5.54	0.67	0.80
11	A	901	865	0.79	10.70	0.15	0.26
12	A	554	532	2.76	0.90	0.71	0.83
13	A	264	253	4.75	0.30	0.48	0.65
14	A	93	89	3.14	0.03	0.54	0.70
15	B	3166	3039	22.82	14.25	0.75	0.86
16	B	3143	3017	13.24	89.45	0.75	0.86
17	B	3090	2966	64.99	37.83	0.75	0.86
18	B	1579	1515	7.77	0.08	0.75	0.86
19	B	1441	1383	10.63	1.40	0.75	0.86
20	B	1422	1365	4.34	2.79	0.75	0.86
21	B	1264	1213	7.82	2.72	0.75	0.86
22	B	1141	1095	19.58	0.10	0.75	0.86
23	B	1105	1061	38.32	4.66	0.75	0.86
24	B	1000	959	17.73	4.74	0.75	0.86
25	B	798	766	2.44	0.65	0.75	0.86
26	B	392	376	7.56	0.34	0.75	0.86
27	B	215	207	16.04	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.041
C2	0.000	1.232	0.151
C3	0.000	-1.232	0.151
F4	1.166	1.178	-0.661
F5	-1.166	-1.178	-0.661
H6	0.892	-0.006	1.676
H7	-0.892	0.006	1.676
H8	-0.884	1.192	-0.492
H9	0.003	2.157	0.736
H10	0.884	-1.192	-0.492
H11	-0.003	-2.157	0.736

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5193	1.5193	2.3757	2.3757	1.0950	1.0950	2.1332	2.1786	2.1332	2.1786
C2	1.5193		2.4638	1.4225	2.7980	2.1565	2.1499	1.0936	1.0946	2.6592	3.4392
C3	1.5193	2.4638		2.7980	1.4225	2.1499	2.1565	2.6592	3.4392	1.0936	1.0946
F4	2.3757	1.4225	2.7980		3.3156	2.6338	3.3274	2.0570	2.0648	2.3932	3.8006
F5	2.3757	2.7980	1.4225	3.3156		3.3274	2.6338	2.3932	3.8006	2.0570	2.0648
H6	1.0950	2.1565	2.1499	2.6338	3.3274		1.7841	3.0473	2.5201	2.4709	2.5126
H7	1.0950	2.1499	2.1565	3.3274	2.6338	1.7841		2.4709	2.5126	3.0473	2.5201
H8	2.1332	1.0936	2.6592	2.0570	2.3932	3.0473	2.4709		1.7959	2.9681	3.6745
H9	2.1786	1.0946	3.4392	2.0648	3.8006	2.5201	2.5126	1.7959		3.6745	4.3145
H10	2.1332	2.6592	1.0936	2.3932	2.0570	2.4709	3.0473	2.9681	3.6745		1.7959
H11	2.1786	3.4392	1.0946	3.8006	2.0648	2.5126	2.5201	3.6745	4.3145	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.675	C1	C2	H8	108.353
C1	C2	H9	111.891	C1	C3	F5	107.675
C1	C3	H10	108.353	C1	C3	H11	111.891
C2	C1	C3	108.358	C2	C1	H6	110.101
C2	C1	H7	109.579	C3	C1	H6	109.579
C3	C1	H7	110.101	F4	C2	H8	108.976
F4	C2	H9	109.549	F5	C3	H10	108.976
F5	C3	H11	109.549	H6	C1	H7	109.111
H8	C2	H9	110.317	H10	C3	H11	110.317

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

using model chemistry: PBE1PBE/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	-0.559
2	C	-0.099
3	C	-0.099
4	F	-0.308
5	F	-0.308
6	H	0.240
7	H	0.240
8	H	0.232
9	H	0.215
10	H	0.232
11	H	0.215

	x	y	z
x	4.389	-0.028	0.000
y	-0.028	4.807	0.000
z	0.000	0.000	4.348

<r²>	123.288
(<r²>)^1/2	11.104

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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