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	hartrees
Energy at 0K	-522.723797
Energy at 298.15K	-522.727195
HF Energy	-522.723797
Nuclear repulsion energy	424.228819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3527	3100	16.49
2	A₁	3504	3080	0.01
3	A₁	1750	1538	8.77
4	A₁	1624	1427	98.75
5	A₁	1470	1292	3.53
6	A₁	1373	1207	14.47
7	A₁	1155	1015	1.50
8	A₁	875	769	1.39
9	A₁	727	639	3.21
10	A₁	482	424	0.02
11	A₁	293	257	0.82
12	A₂	944	829	0.00
13	A₂	591	519	0.00
14	A₂	252	222	0.00
15	B₁	1044	917	1.12
16	B₁	823	724	36.35
17	B₁	732	643	0.15
18	B₁	553	486	0.05
19	B₁	311	273	0.01
20	B₁	147	130	0.01
21	B₂	3517	3091	15.57
22	B₂	1742	1531	51.15
23	B₂	1624	1427	80.66
24	B₂	1381	1214	16.96
25	B₂	1326	1166	0.20
26	B₂	1253	1102	0.06
27	B₂	1100	967	20.69
28	B₂	581	510	2.14
29	B₂	511	449	0.00
30	B₂	248	218	0.09

Atom	y (Å)	z (Å)
C1	0.000	0.750
C2	1.237	0.017
C3	-1.237	0.017
C4	1.221	-1.402
C5	-1.221	-1.402
C6	0.000	-2.092
F7	0.000	2.117
F8	2.419	0.705
F9	-2.419	0.705
H10	2.175	-1.941
H11	-2.175	-1.941
H12	0.000	-3.190

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4378	1.4378	2.4739	2.4739	2.8418	1.3677	2.4191	2.4191	3.4597	3.4597	3.9395
C2	1.4378		2.4744	1.4190	2.8385	2.4454	2.4375	1.3669	3.7199	2.1709	3.9342	3.4373
C3	1.4378	2.4744		2.8385	1.4190	2.4454	2.4375	3.7199	1.3669	3.9342	2.1709	3.4373
C4	2.4739	1.4190	2.8385		2.4424	1.4028	3.7250	2.4229	4.2054	1.0957	3.4389	2.1653
C5	2.4739	2.8385	1.4190	2.4424		1.4028	3.7250	4.2054	2.4229	3.4389	1.0957	2.1653
C6	2.8418	2.4454	2.4454	1.4028	1.4028		4.2095	3.6975	3.6975	2.1805	2.1805	1.0977
F7	1.3677	2.4375	2.4375	3.7250	3.7250	4.2095		2.8010	2.8010	4.6042	4.6042	5.3072
F8	2.4191	1.3669	3.7199	2.4229	4.2054	3.6975	2.8010		4.8373	2.6563	5.3010	4.5843
F9	2.4191	3.7199	1.3669	4.2054	2.4229	3.6975	2.8010	4.8373		5.3010	2.6563	4.5843
H10	3.4597	2.1709	3.9342	1.0957	3.4389	2.1805	4.6042	2.6563	5.3010		4.3505	2.5084
H11	3.4597	3.9342	2.1709	3.4389	1.0957	2.1805	4.6042	5.3010	2.6563	4.3505		2.5084
H12	3.9395	3.4373	3.4373	2.1653	2.1653	1.0977	5.3072	4.5843	4.5843	2.5084	2.5084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.983	C1	C2	F8	119.179
C1	C3	C5	119.983	C1	C3	F9	119.179
C2	C1	C3	118.742	C2	C1	F7	120.629
C2	C4	C6	120.126	C2	C4	H10	118.810
C3	C1	F7	120.629	C3	C5	C6	120.126
C3	C5	H11	118.810	C4	C2	F8	120.838
C4	C6	C5	121.041	C4	C6	H12	119.480
C5	C3	F9	120.838	C5	C6	H12	119.480
C6	C4	H10	121.065	C6	C5	H11	121.065

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

using model chemistry: mPW1PW91/STO-3G

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	0.056
2	C	0.080
3	C	0.080
4	C	-0.110
5	C	-0.110
6	C	-0.084
7	F	-0.060
8	F	-0.062
9	F	-0.062
10	H	0.091
11	H	0.091
12	H	0.089

<r²>	296.443
(<r²>)^1/2	17.218

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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