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	hartrees
Energy at 0K	-230.288690
Energy at 298.15K	-230.293541
Nuclear repulsion energy	194.100971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3097	5.33
2	A₁	3203	3081	7.63
3	A₁	3186	3065	0.50
4	A₁	1566	1506	0.00
5	A₁	1495	1438	13.91
6	A₁	1214	1168	0.05
7	A₁	1060	1020	5.75
8	A₁	1028	989	2.84
9	A₁	1018	979	0.02
10	A₁	645	621	1.17
11	A₂	990	952	0.00
12	A₂	833	801	0.00
13	A₂	412	397	0.00
14	B₁	1023	984	0.25
15	B₁	916	881	1.32
16	B₁	743	715	62.12
17	B₁	697	671	43.86
18	B₁	439	422	5.12
19	B₂	3207	3086	17.87
20	B₂	3192	3071	2.26
21	B₂	1616	1555	2.81
22	B₂	1490	1433	8.22
23	B₂	1357	1306	0.17
24	B₂	1297	1248	0.59
25	B₂	1224	1177	0.22
26	B₂	1084	1043	2.64
27	B₂	630	606	0.34

Atom	y (Å)	z (Å)
C1	0.000	1.405
C2	1.225	0.772
C3	-1.225	0.772
C4	1.216	-0.634
C5	-1.216	-0.634
C6	0.000	-1.326
H7	2.160	1.321
H8	-2.160	1.321
H9	2.154	-1.178
H10	-2.154	-1.178
H11	0.000	-2.410

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3791	1.3791	2.3743	2.3743	2.7315	2.1612	2.1612	3.3634	3.3634	3.8153
C2	1.3791		2.4503	1.4063	2.8169	2.4298	1.0837	3.4290	2.1600	3.9013	3.4098
C3	1.3791	2.4503		2.8169	1.4063	2.4298	3.4290	1.0837	3.9013	2.1600	3.4098
C4	2.3743	1.4063	2.8169		2.4311	1.3987	2.1713	3.9006	1.0844	3.4128	2.1520
C5	2.3743	2.8169	1.4063	2.4311		1.3987	3.9006	2.1713	3.4128	1.0844	2.1520
C6	2.7315	2.4298	2.4298	1.3987	1.3987		3.4164	3.4164	2.1588	2.1588	1.0839
H7	2.1612	1.0837	3.4290	2.1713	3.9006	3.4164		4.3191	2.4993	4.9850	4.3110
H8	2.1612	3.4290	1.0837	3.9006	2.1713	3.4164	4.3191		4.9850	2.4993	4.3110
H9	3.3634	2.1600	3.9013	1.0844	3.4128	2.1588	2.4993	4.9850		4.3074	2.4811
H10	3.3634	3.9013	2.1600	3.4128	1.0844	2.1588	4.9850	2.4993	4.3074		2.4811
H11	3.8153	3.4098	3.4098	2.1520	2.1520	1.0839	4.3110	4.3110	2.4811	2.4811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.939	C1	C2	H7	122.233
C1	C3	C5	116.939	C1	C3	H8	122.233
C2	C1	C3	125.336	C2	C4	C6	120.043
C2	C4	H9	119.714	C3	C5	C6	120.043
C3	C5	H10	119.714	C4	C2	H7	120.828
C4	C6	C5	120.699	C4	C6	H11	119.651
C5	C3	H8	120.828	C5	C6	H11	119.651
C6	C4	H9	120.243	C6	C5	H10	120.243

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3LYP/3-21G*

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	0.050
2	C	-0.248
3	C	-0.248
4	C	-0.176
5	C	-0.176
6	C	-0.190
7	H	0.205
8	H	0.205
9	H	0.193
10	H	0.193
11	H	0.191

<r²>	121.990
(<r²>)^1/2	11.045

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)