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	hartrees
Energy at 0K	-317.554825
Energy at 298.15K
HF Energy	-317.554825
Nuclear repulsion energy	187.274171

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	3158	3006	25.04	48.98	0.74	0.85
2	A	3098	2948	4.08	250.08	0.02	0.03
3	A	3075	2927	6.97	83.43	0.19	0.32
4	A	1520	1447	0.41	12.14	0.75	0.86
5	A	1463	1393	12.05	6.79	0.74	0.85
6	A	1436	1367	8.53	1.52	0.32	0.48
7	A	1319	1255	0.75	17.44	0.70	0.83
8	A	1246	1186	0.41	6.17	0.66	0.80
9	A	1131	1076	23.67	1.82	0.75	0.85
10	A	1016	967	49.85	5.23	0.64	0.78
11	A	884	841	0.12	9.47	0.11	0.19
12	A	534	509	3.38	0.67	0.69	0.82
13	A	241	230	4.86	0.28	0.21	0.34
14	A	85	81	4.67	0.07	0.74	0.85
15	B	3158	3006	21.92	44.75	0.75	0.86
16	B	3128	2977	20.10	78.10	0.75	0.86
17	B	3094	2945	56.35	42.83	0.75	0.86
18	B	1519	1446	5.50	0.05	0.75	0.86
19	B	1424	1355	12.85	0.73	0.75	0.86
20	B	1392	1325	4.60	1.07	0.75	0.86
21	B	1262	1201	5.86	0.98	0.75	0.86
22	B	1129	1075	10.84	1.18	0.75	0.86
23	B	1096	1043	128.09	3.36	0.75	0.86
24	B	969	922	31.66	3.22	0.75	0.86
25	B	787	749	2.29	0.86	0.75	0.86
26	B	417	397	8.46	0.37	0.75	0.86
27	B	174	166	10.80	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.958
C2	0.000	1.265	0.129
C3	0.000	-1.265	0.129
F4	1.187	1.348	-0.603
F5	-1.187	-1.348	-0.603
H6	0.882	-0.006	1.608
H7	-0.882	0.006	1.608
H8	-0.825	1.277	-0.588
H9	-0.053	2.155	0.762
H10	0.825	-1.277	-0.588
H11	0.053	-2.155	0.762

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5130	1.5130	2.3805	2.3805	1.0956	1.0956	2.1685	2.1647	2.1685	2.1647
C2	1.5130		2.5304	1.3973	2.9624	2.1406	2.1336	1.0927	1.0932	2.7671	3.4787
C3	1.5130	2.5304		2.9624	1.3973	2.1336	2.1406	2.7671	3.4787	1.0927	1.0932
F4	2.3805	1.3973	2.9624		3.5931	2.6108	3.3128	2.0133	2.0132	2.6504	3.9271
F5	2.3805	2.9624	1.3973	3.5931		3.3128	2.6108	2.6504	3.9271	2.0133	2.0132
H6	1.0956	2.1406	2.1336	2.6108	3.3128		1.7648	3.0630	2.5024	2.5379	2.4540
H7	1.0956	2.1336	2.1406	3.3128	2.6108	1.7648		2.5379	2.4540	3.0630	2.5024
H8	2.1685	1.0927	2.7671	2.0133	2.6504	3.0630	2.5379		1.7851	3.0405	3.7910
H9	2.1647	1.0932	3.4787	2.0132	3.9271	2.5024	2.4540	1.7851		3.7910	4.3115
H10	2.1685	2.7671	1.0927	2.6504	2.0133	2.5379	3.0630	3.0405	3.7910		1.7851
H11	2.1647	3.4787	1.0932	3.9271	2.0132	2.4540	2.5024	3.7910	4.3115	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.698	C1	C2	H8	111.641
C1	C2	H9	111.304	C1	C3	F5	109.698
C1	C3	H10	111.641	C1	C3	H11	111.304
C2	C1	C3	113.488	C2	C1	H6	109.244
C2	C1	H7	108.695	C3	C1	H6	108.695
C3	C1	H7	109.244	F4	C2	H8	107.278
F4	C2	H9	107.238	F5	C3	H10	107.278
F5	C3	H11	107.238	H6	C1	H7	107.293
H8	C2	H9	109.504	H10	C3	H11	109.504

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.341
2	C	-0.033
3	C	-0.033
4	F	-0.317
5	F	-0.317
6	H	0.188
7	H	0.188
8	H	0.175
9	H	0.157
10	H	0.175
11	H	0.157

	x	y	z
x	5.365	0.032	0.000
y	0.032	5.897	0.000
z	0.000	0.000	5.367

<r²>	131.168
(<r²>)^1/2	11.453

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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