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	hartrees
Energy at 0K	-230.145378
Energy at 298.15K	-230.150283
HF Energy	-230.145378
Nuclear repulsion energy	194.756474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3346	3033	7.23
2	A₁	3333	3021	18.75
3	A₁	3314	3003	0.10
4	A₁	1627	1475	0.47
5	A₁	1570	1423	8.94
6	A₁	1224	1110	0.03
7	A₁	1083	982	1.76
8	A₁	1057	958	2.35
9	A₁	986	893	0.14
10	A₁	641	581	0.69
11	A₂	1012	917	0.00
12	A₂	855	775	0.00
13	A₂	408	370	0.00
14	B₁	1035	938	0.00
15	B₁	929	842	1.08
16	B₁	759	688	88.35
17	B₁	692	627	21.14
18	B₁	440	399	3.40
19	B₂	3340	3027	33.31
20	B₂	3322	3011	3.56
21	B₂	1655	1500	1.02
22	B₂	1549	1404	5.71
23	B₂	1391	1261	0.96
24	B₂	1365	1237	0.00
25	B₂	1225	1111	0.14
26	B₂	1111	1007	0.88
27	B₂	637	577	0.36

Atom	y (Å)	z (Å)
C1	0.000	1.401
C2	1.224	0.769
C3	-1.224	0.769
C4	1.213	-0.633
C5	-1.213	-0.633
C6	0.000	-1.320
H7	2.143	1.317
H8	-2.143	1.317
H9	2.134	-1.180
H10	-2.134	-1.180
H11	0.000	-2.391

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3776	1.3776	2.3680	2.3680	2.7212	2.1442	2.1442	3.3495	3.3495	3.7927
C2	1.3776		2.4473	1.4012	2.8105	2.4205	1.0700	3.4105	2.1509	3.8824	3.3886
C3	1.3776	2.4473		2.8105	1.4012	2.4205	3.4105	1.0700	3.8824	2.1509	3.3886
C4	2.3680	1.4012	2.8105		2.4254	1.3939	2.1598	3.8804	1.0719	3.3914	2.1363
C5	2.3680	2.8105	1.4012	2.4254		1.3939	3.8804	2.1598	3.3914	1.0719	2.1363
C6	2.7212	2.4205	2.4205	1.3939	1.3939		3.3974	3.3974	2.1388	2.1388	1.0715
H7	2.1442	1.0700	3.4105	2.1598	3.8804	3.3974		4.2850	2.4969	4.9523	4.2826
H8	2.1442	3.4105	1.0700	3.8804	2.1598	3.3974	4.2850		4.9523	2.4969	4.2826
H9	3.3495	2.1509	3.8824	1.0719	3.3914	2.1388	2.4969	4.9523		4.2685	2.4540
H10	3.3495	3.8824	2.1509	3.3914	1.0719	2.1388	4.9523	2.4969	4.2685		2.4540
H11	3.7927	3.3886	3.3886	2.1363	2.1363	1.0715	4.2826	4.2826	2.4540	2.4540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.894	C1	C2	H7	121.836
C1	C3	C5	116.894	C1	C3	H8	121.836
C2	C1	C3	125.313	C2	C4	C6	119.990
C2	C4	H9	120.265	C3	C5	C6	119.990
C3	C5	H10	120.265	C4	C2	H7	121.270
C4	C6	C5	120.918	C4	C6	H11	119.541
C5	C3	H8	121.270	C5	C6	H11	119.541
C6	C4	H9	119.745	C6	C5	H10	119.745

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: HF/Def2TZVPP

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	-0.031
2	C	-0.071
3	C	-0.071
4	C	-0.086
5	C	-0.086
6	C	-0.101
7	H	0.085
8	H	0.085
9	H	0.092
10	H	0.092
11	H	0.090

<r²>	121.705
(<r²>)^1/2	11.032

All results from a given calculation for C6H5 (phenyl)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅ (phenyl)