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	hartrees
Energy at 0K	-713.150232
Energy at 298.15K
HF Energy	-712.580078
Nuclear repulsion energy	510.220470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1836	1836	170.16
2	A'	1398	1398	248.00
3	A'	1336	1336	214.35
4	A'	1219	1219	89.53
5	A'	1209	1209	262.06
6	A'	1043	1043	308.31
7	A'	770	770	12.86
8	A'	661	661	13.13
9	A'	606	606	0.20
10	A'	517	517	3.46
11	A'	374	374	0.36
12	A'	365	365	1.22
13	A'	262	262	1.06
14	A'	178	178	1.69
15	A"	1167	1167	319.65
16	A"	662	662	2.08
17	A"	569	569	0.85
18	A"	465	465	2.82
19	A"	245	245	1.01
20	A"	125	125	0.40
21	A"	34	34	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.421	0.000
C2	-0.500	0.181	0.000
C3	0.279	-1.099	0.000
F4	-0.804	2.475	0.000
F5	1.245	1.747	0.000
F6	-1.828	-0.006	0.000
F7	1.598	-0.879	0.000
F8	-0.024	-1.836	1.081
F9	-0.024	-1.836	-1.081

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3280	2.5383	1.3114	1.3097	2.3005	2.8141	3.4319	3.4319
C2	1.3280		1.4989	2.3134	2.3443	1.3413	2.3504	2.3379	2.3379
C3	2.5383	1.4989		3.7344	3.0056	2.3740	1.3367	1.3429	1.3429
F4	1.3114	2.3134	3.7344		2.1745	2.6835	4.1253	4.5124	4.5124
F5	1.3097	2.3443	3.0056	2.1745		3.5378	2.6499	3.9520	3.9520
F6	2.3005	1.3413	2.3740	2.6835	3.5378		3.5354	2.7882	2.7882
F7	2.8141	2.3504	1.3367	4.1253	2.6499	3.5354		2.1711	2.1711
F8	3.4319	2.3379	1.3429	4.5124	3.9520	2.7882	2.1711		2.1616
F9	3.4319	2.3379	1.3429	4.5124	3.9520	2.7882	2.1711	2.1616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.663	C1	C2	F6	119.041
C2	C1	F4	122.443	C2	C1	F5	125.440
C2	C3	F7	111.846	C2	C3	F8	110.588
C2	C3	F9	110.588	C3	C2	F6	113.296
F4	C1	F5	112.117	F7	C3	F8	108.234
F7	C3	F9	108.234	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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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All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)