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	hartrees
Energy at 0K	-317.310558
Energy at 298.15K
HF Energy	-317.310558
Nuclear repulsion energy	188.243887

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	3009	33.94	58.57	0.70	0.82
2	A	3072	2955	4.69	280.49	0.00	0.01
3	A	3061	2944	3.63	40.59	0.74	0.85
4	A	1481	1425	0.81	14.56	0.73	0.84
5	A	1429	1375	19.78	6.79	0.63	0.77
6	A	1423	1369	1.44	4.01	0.68	0.81
7	A	1305	1255	0.46	20.60	0.70	0.82
8	A	1235	1188	0.58	8.08	0.70	0.82
9	A	1128	1085	29.06	1.88	0.72	0.84
10	A	1022	983	37.90	4.76	0.75	0.86
11	A	896	862	0.14	8.53	0.13	0.23
12	A	533	512	3.40	0.63	0.68	0.81
13	A	242	233	3.44	0.23	0.29	0.45
14	A	90	87	3.28	0.02	0.40	0.57
15	B	3132	3013	32.45	20.82	0.75	0.86
16	B	3115	2996	15.51	114.76	0.75	0.86
17	B	3065	2949	66.36	43.71	0.75	0.86
18	B	1485	1429	4.58	0.02	0.75	0.86
19	B	1412	1359	12.25	1.00	0.75	0.86
20	B	1374	1321	4.59	0.94	0.75	0.86
21	B	1250	1202	7.84	0.99	0.75	0.86
22	B	1125	1082	8.94	1.26	0.75	0.86
23	B	1108	1066	110.26	3.12	0.75	0.86
24	B	969	932	22.11	3.30	0.75	0.86
25	B	779	749	1.85	0.70	0.75	0.86
26	B	416	400	6.94	0.32	0.75	0.86
27	B	181	174	10.19	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.975
C2	0.000	1.254	0.132
C3	0.000	-1.254	0.132
F4	1.169	1.310	-0.615
F5	-1.169	-1.310	-0.615
H6	0.889	-0.004	1.628
H7	-0.889	0.004	1.628
H8	-0.851	1.248	-0.568
H9	-0.051	2.160	0.758
H10	0.851	-1.248	-0.568
H11	0.051	-2.160	0.758

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5110	1.5110	2.3694	2.3694	1.1029	1.1029	2.1590	2.1715	2.1590	2.1715
C2	1.5110		2.5084	1.3892	2.9162	2.1471	2.1423	1.1019	1.1019	2.7340	3.4714
C3	1.5110	2.5084		2.9162	1.3892	2.1423	2.1471	2.7340	3.4714	1.1019	1.1019
F4	2.3694	1.3892	2.9162		3.5128	2.6153	3.3129	2.0219	2.0241	2.5786	3.8962
F5	2.3694	2.9162	1.3892	3.5128		3.3129	2.6153	2.5786	3.8962	2.0219	2.0241
H6	1.1029	2.1471	2.1423	2.6153	3.3129		1.7775	3.0684	2.5149	2.5238	2.4712
H7	1.1029	2.1423	2.1471	3.3129	2.6153	1.7775		2.5238	2.4712	3.0684	2.5149
H8	2.1590	1.1019	2.7340	2.0219	2.5786	3.0684	2.5238		1.7967	3.0209	3.7663
H9	2.1715	1.1019	3.4714	2.0241	3.8962	2.5149	2.4712	1.7967		3.7663	4.3213
H10	2.1590	2.7340	1.1019	2.5786	2.0219	2.5238	3.0684	3.0209	3.7663		1.7967
H11	2.1715	3.4714	1.1019	3.8962	2.0241	2.4712	2.5149	3.7663	4.3213	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.498	C1	C2	H8	110.464
C1	C2	H9	111.464	C1	C3	F5	109.498
C1	C3	H10	110.464	C1	C3	H11	111.464
C2	C1	C3	112.209	C2	C1	H6	109.470
C2	C1	H7	109.092	C3	C1	H6	109.092
C3	C1	H7	109.470	F4	C2	H8	107.959
F4	C2	H9	108.133	F5	C3	H10	107.959
F5	C3	H11	108.133	H6	C1	H7	107.387
H8	C2	H9	109.228	H10	C3	H11	109.228

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.154
2	C	0.199
3	C	0.199
4	F	-0.257
5	F	-0.257
6	H	0.049
7	H	0.049
8	H	0.048
9	H	0.038
10	H	0.048
11	H	0.038

	x	y	z
x	4.884	-0.054	0.000
y	-0.054	5.536	0.000
z	0.000	0.000	4.959

<r²>	128.347
(<r²>)^1/2	11.329

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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