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	hartrees
Energy at 0K	-527.173834
Energy at 298.15K	-527.178205
HF Energy	-527.173834
Nuclear repulsion energy	431.024754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3447	3104	1.93
2	A₁	3421	3080	5.31
3	A₁	1811	1630	3.22
4	A₁	1676	1509	147.60
5	A₁	1421	1280	66.27
6	A₁	1325	1193	12.99
7	A₁	1164	1048	16.01
8	A₁	900	810	13.69
9	A₁	722	650	34.20
10	A₁	518	467	0.22
11	A₁	316	285	4.30
12	A₂	1039	936	0.00
13	A₂	644	580	0.00
14	A₂	278	250	0.00
15	B₁	1125	1013	3.23
16	B₁	921	829	101.17
17	B₁	825	743	24.18
18	B₁	604	544	0.02
19	B₁	330	298	0.17
20	B₁	167	151	0.75
21	B₂	3438	3095	1.47
22	B₂	1811	1631	59.92
23	B₂	1637	1474	71.92
24	B₂	1385	1247	19.49
25	B₂	1341	1208	5.11
26	B₂	1276	1149	2.08
27	B₂	1072	965	141.78
28	B₂	618	556	6.50
29	B₂	532	479	0.73
30	B₂	291	262	0.29

Atom	y (Å)	z (Å)
C1	0.000	0.716
C2	1.195	0.012
C3	-1.195	0.012
C4	1.211	-1.374
C5	-1.211	-1.374
C6	0.000	-2.065
F7	0.000	2.070
F8	2.362	0.705
F9	-2.362	0.705
H10	2.151	-1.884
H11	-2.151	-1.884
H12	0.000	-3.135

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3871	1.3871	2.4152	2.4152	2.7814	1.3540	2.3622	2.3622	3.3745	3.3745	3.8516
C2	1.3871		2.3906	1.3861	2.7768	2.3969	2.3798	1.3572	3.6244	2.1234	3.8464	3.3671
C3	1.3871	2.3906		2.7768	1.3861	2.3969	2.3798	3.6244	1.3572	3.8464	2.1234	3.3671
C4	2.4152	1.3861	2.7768		2.4217	1.3944	3.6505	2.3765	4.1339	1.0699	3.4006	2.1378
C5	2.4152	2.7768	1.3861	2.4217		1.3944	3.6505	4.1339	2.3765	3.4006	1.0699	2.1378
C6	2.7814	2.3969	2.3969	1.3944	1.3944		4.1354	3.6409	3.6409	2.1589	2.1589	1.0702
F7	1.3540	2.3798	2.3798	3.6505	3.6505	4.1354		2.7282	2.7282	4.5012	4.5012	5.2056
F8	2.3622	1.3572	3.6244	2.3765	4.1339	3.6409	2.7282		4.7245	2.5976	5.2034	4.5091
F9	2.3622	3.6244	1.3572	4.1339	2.3765	3.6409	2.7282	4.7245		5.2034	2.5976	4.5091
H10	3.3745	2.1234	3.8464	1.0699	3.4006	2.1589	4.5012	2.5976	5.2034		4.3026	2.4890
H11	3.3745	3.8464	2.1234	3.4006	1.0699	2.1589	4.5012	5.2034	2.5976	4.3026		2.4890
H12	3.8516	3.3671	3.3671	2.1378	2.1378	1.0702	5.2056	4.5091	4.5091	2.4890	2.4890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.132	C1	C2	F8	118.807
C1	C3	C5	121.132	C1	C3	F9	118.807
C2	C1	C3	119.021	C2	C1	F7	120.490
C2	C4	C6	119.093	C2	C4	H10	119.116
C3	C1	F7	120.490	C3	C5	C6	119.093
C3	C5	H11	119.116	C4	C2	F8	120.061
C4	C6	C5	120.529	C4	C6	H12	119.736
C5	C3	F9	120.061	C5	C6	H12	119.736
C6	C4	H10	121.791	C6	C5	H11	121.791

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)

using model chemistry: HF/SDD

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	0.205
2	C	0.385
3	C	0.385
4	C	-0.325
5	C	-0.325
6	C	-0.140
7	F	-0.307
8	F	-0.325
9	F	-0.325
10	H	0.269
11	H	0.269
12	H	0.236

<r²>	292.706
(<r²>)^1/2	17.109

All results from a given calculation for C6H3F3 (Benzene trifluoride 123)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)