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	hartrees
Energy at 0K	-315.515563
Energy at 298.15K
HF Energy	-315.515563
Nuclear repulsion energy	187.546011

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	3041	3013	37.55	41.59	0.52	0.68
2	A	3012	2985	1.61	134.66	0.13	0.23
3	A	2983	2956	0.01	125.72	0.08	0.15
4	A	1513	1499	2.41	22.08	0.73	0.85
5	A	1472	1459	8.91	12.19	0.75	0.86
6	A	1421	1408	5.40	6.13	0.75	0.86
7	A	1305	1293	0.64	27.76	0.72	0.84
8	A	1230	1219	0.00	15.74	0.74	0.85
9	A	1097	1087	6.55	3.48	0.74	0.85
10	A	986	977	31.45	5.07	0.65	0.79
11	A	870	862	0.79	10.09	0.16	0.27
12	A	531	526	2.51	0.94	0.71	0.83
13	A	258	256	3.60	0.36	0.55	0.71
14	A	95	94	2.42	0.05	0.56	0.72
15	B	3070	3042	23.36	32.32	0.75	0.86
16	B	3033	3005	22.89	78.35	0.75	0.86
17	B	2981	2954	78.93	37.38	0.75	0.86
18	B	1531	1517	7.56	0.06	0.75	0.86
19	B	1390	1378	11.11	2.03	0.75	0.86
20	B	1371	1358	2.91	3.70	0.75	0.86
21	B	1218	1207	5.62	3.95	0.75	0.86
22	B	1099	1089	15.09	0.08	0.75	0.86
23	B	1050	1040	36.17	3.53	0.75	0.86
24	B	962	953	19.68	5.13	0.75	0.86
25	B	770	763	3.71	0.57	0.75	0.86
26	B	380	376	6.25	0.35	0.75	0.86
27	B	211	209	14.95	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.048
C2	0.000	1.239	0.150
C3	0.000	-1.239	0.150
F4	1.183	1.189	-0.664
F5	-1.183	-1.189	-0.664
H6	0.899	-0.006	1.688
H7	-0.899	0.006	1.688
H8	-0.891	1.183	-0.499
H9	-0.012	2.173	0.740
H10	0.891	-1.183	-0.499
H11	0.012	-2.173	0.740

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5304	1.5304	2.3964	2.3964	1.1035	1.1035	2.1419	2.1949	2.1419	2.1949
C2	1.5304		2.4783	1.4364	2.8208	2.1733	2.1666	1.1041	1.1046	2.6614	3.4628
C3	1.5304	2.4783		2.8208	1.4364	2.1666	2.1733	2.6614	3.4628	1.1041	1.1046
F4	2.3964	1.4364	2.8208		3.3543	2.6527	3.3560	2.0807	2.0893	2.3956	3.8267
F5	2.3964	2.8208	1.4364	3.3543		3.3560	2.6527	2.3956	3.8267	2.0807	2.0893
H6	1.1035	2.1733	2.1666	2.6527	3.3560		1.7986	3.0662	2.5451	2.4834	2.5263
H7	1.1035	2.1666	2.1733	3.3560	2.6527	1.7986		2.4834	2.5263	3.0662	2.5451
H8	2.1419	1.1041	2.6614	2.0807	2.3956	3.0662	2.4834		1.8131	2.9626	3.6898
H9	2.1949	1.1046	3.4628	2.0893	3.8267	2.5451	2.5263	1.8131		3.6898	4.3462
H10	2.1419	2.6614	1.1041	2.3956	2.0807	2.4834	3.0662	2.9626	3.6898		1.8131
H11	2.1949	3.4628	1.1046	3.8267	2.0893	2.5263	2.5451	3.6898	4.3462	1.8131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.708	C1	C2	H8	107.688
C1	C2	H9	111.794	C1	C3	F5	107.708
C1	C3	H10	107.688	C1	C3	H11	111.794
C2	C1	C3	108.130	C2	C1	H6	110.149
C2	C1	H7	109.619	C3	C1	H6	109.619
C3	C1	H7	110.149	F4	C2	H8	109.276
F4	C2	H9	109.934	F5	C3	H10	109.276
F5	C3	H11	109.934	H6	C1	H7	109.162
H8	C2	H9	110.356	H10	C3	H11	110.356

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

using model chemistry: PBEPBEultrafine/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	-0.514
2	C	-0.114
3	C	-0.114
4	F	-0.264
5	F	-0.264
6	H	0.222
7	H	0.222
8	H	0.213
9	H	0.200
10	H	0.213
11	H	0.200

	x	y	z
x	4.579	-0.024	0.000
y	-0.024	5.082	0.000
z	0.000	0.000	4.534

<r²>	125.076
(<r²>)^1/2	11.184

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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