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	hartrees
Energy at 0K	-315.775343
Energy at 298.15K
HF Energy	-315.775343
Nuclear repulsion energy	186.759527

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	3030	3013	42.71	38.55	0.63	0.77
2	A	3001	2984	3.73	145.67	0.09	0.17
3	A	2977	2960	0.05	115.56	0.12	0.21
4	A	1524	1516	2.44	22.41	0.74	0.85
5	A	1489	1481	6.09	12.87	0.75	0.86
6	A	1428	1420	6.47	6.11	0.75	0.86
7	A	1306	1298	0.89	28.19	0.72	0.84
8	A	1230	1223	0.04	16.45	0.74	0.85
9	A	1093	1087	4.43	4.29	0.75	0.85
10	A	962	956	32.91	4.63	0.63	0.77
11	A	849	844	0.70	10.86	0.15	0.27
12	A	529	526	2.72	1.00	0.70	0.83
13	A	257	255	3.42	0.37	0.57	0.72
14	A	95	95	2.40	0.06	0.60	0.75
15	B	3050	3033	35.27	23.45	0.75	0.86
16	B	3021	3005	19.99	86.85	0.75	0.86
17	B	2975	2958	84.86	38.92	0.75	0.86
18	B	1542	1533	6.16	0.06	0.75	0.86
19	B	1399	1391	8.78	2.03	0.75	0.86
20	B	1374	1367	2.48	4.06	0.75	0.86
21	B	1218	1211	5.07	4.14	0.75	0.86
22	B	1098	1092	13.77	0.10	0.75	0.86
23	B	1020	1014	31.38	3.54	0.75	0.86
24	B	948	943	24.58	5.15	0.75	0.86
25	B	769	765	4.42	0.79	0.75	0.86
26	B	378	376	6.32	0.36	0.75	0.86
27	B	206	205	14.73	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.054
C2	0.000	1.247	0.152
C3	0.000	-1.247	0.152
F4	1.188	1.192	-0.668
F5	-1.188	-1.192	-0.668
H6	0.898	-0.006	1.693
H7	-0.898	0.006	1.693
H8	-0.889	1.196	-0.496
H9	-0.005	2.179	0.741
H10	0.889	-1.196	-0.496
H11	0.005	-2.179	0.741

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5385	1.5385	2.4079	2.4079	1.1018	1.1018	2.1498	2.2018	2.1498	2.2018
C2	1.5385		2.4937	1.4453	2.8342	2.1787	2.1722	1.1017	1.1027	2.6789	3.4764
C3	1.5385	2.4937		2.8342	1.4453	2.1722	2.1787	2.6789	3.4764	1.1017	1.1027
F4	2.4079	1.4453	2.8342		3.3661	2.6630	3.3663	2.0849	2.0938	2.4122	3.8408
F5	2.4079	2.8342	1.4453	3.3661		3.3663	2.6630	2.4122	3.8408	2.0849	2.0938
H6	1.1018	2.1787	2.1722	2.6630	3.3663		1.7955	3.0701	2.5485	2.4909	2.5354
H7	1.1018	2.1722	2.1787	3.3663	2.6630	1.7955		2.4909	2.5354	3.0701	2.5485
H8	2.1498	1.1017	2.6789	2.0849	2.4122	3.0701	2.4909		1.8110	2.9802	3.7039
H9	2.2018	1.1027	3.4764	2.0938	3.8408	2.5485	2.5354	1.8110		3.7039	4.3588
H10	2.1498	2.6789	1.1017	2.4122	2.0849	2.4909	3.0701	2.9802	3.7039		1.8110
H11	2.2018	3.4764	1.1027	3.8408	2.0938	2.5354	2.5485	3.7039	4.3588	1.8110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.563	C1	C2	H8	107.881
C1	C2	H9	111.887	C1	C3	F5	107.563
C1	C3	H10	107.881	C1	C3	H11	111.887
C2	C1	C3	108.271	C2	C1	H6	110.113
C2	C1	H7	109.599	C3	C1	H6	109.599
C3	C1	H7	110.113	F4	C2	H8	109.143
F4	C2	H9	109.791	F5	C3	H10	109.143
F5	C3	H11	109.791	H6	C1	H7	109.134
H8	C2	H9	110.485	H10	C3	H11	110.485

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

using model chemistry: BLYP/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	-0.443
2	C	-0.067
3	C	-0.067
4	F	-0.266
5	F	-0.266
6	H	0.192
7	H	0.192
8	H	0.189
9	H	0.174
10	H	0.189
11	H	0.174

	x	y	z
x	4.588	-0.017	0.000
y	-0.017	5.085	0.000
z	0.000	0.000	4.534

<r²>	126.029
(<r²>)^1/2	11.226

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

using model chemistry: BLYP/3-21G

States and conformations

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