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	hartrees
Energy at 0K	-231.471936
Energy at 298.15K	-231.476660
Nuclear repulsion energy	194.435034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3080	9.46
2	A₁	3208	3069	9.44
3	A₁	3187	3049	1.17
4	A₁	1606	1537	0.47
5	A₁	1492	1427	7.83
6	A₁	1188	1136	0.09
7	A₁	1064	1018	8.10
8	A₁	1031	986	0.14
9	A₁	982	940	1.33
10	A₁	614	588	1.63
11	A₂	959	918	0.00
12	A₂	820	784	0.00
13	A₂	400	383	0.00
14	B₁	989	946	0.17
15	B₁	891	853	0.41
16	B₁	722	691	67.18
17	B₁	674	645	14.06
18	B₁	427	409	4.39
19	B₂	3210	3071	25.17
20	B₂	3194	3056	6.20
21	B₂	1662	1590	1.85
22	B₂	1480	1416	6.11
23	B₂	1364	1305	0.32
24	B₂	1319	1261	0.07
25	B₂	1187	1135	0.24
26	B₂	1088	1041	3.57
27	B₂	597	571	0.55

Atom	y (Å)	z (Å)
C1	0.000	1.398
C2	1.225	0.770
C3	-1.225	0.770
C4	1.213	-0.631
C5	-1.213	-0.631
C6	0.000	-1.322
H7	2.161	1.323
H8	-2.161	1.323
H9	2.153	-1.179
H10	-2.153	-1.179
H11	0.000	-2.409

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3763	1.3763	2.3638	2.3638	2.7200	2.1626	2.1626	3.3575	3.3575	3.8070
C2	1.3763		2.4502	1.4020	2.8121	2.4250	1.0872	3.4312	2.1587	3.9001	3.4076
C3	1.3763	2.4502		2.8121	1.4020	2.4250	3.4312	1.0872	3.9001	2.1587	3.4076
C4	2.3638	1.4020	2.8121		2.4253	1.3957	2.1726	3.8992	1.0880	3.4098	2.1520
C5	2.3638	2.8121	1.4020	2.4253		1.3957	3.8992	2.1726	3.4098	1.0880	2.1520
C6	2.7200	2.4250	2.4250	1.3957	1.3957		3.4161	3.4161	2.1578	2.1578	1.0869
H7	2.1626	1.0872	3.4312	2.1726	3.8992	3.4161		4.3226	2.5017	4.9872	4.3130
H8	2.1626	3.4312	1.0872	3.8992	2.1726	3.4161	4.3226		4.9872	2.5017	4.3130
H9	3.3575	2.1587	3.9001	1.0880	3.4098	2.1578	2.5017	4.9872		4.3060	2.4799
H10	3.3575	3.9001	2.1587	3.4098	1.0880	2.1578	4.9872	2.5017	4.3060		2.4799
H11	3.8070	3.4076	3.4076	2.1520	2.1520	1.0869	4.3130	4.3130	2.4799	2.4799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.602	C1	C2	H7	122.335
C1	C3	C5	116.602	C1	C3	H8	122.335
C2	C1	C3	125.778	C2	C4	C6	120.182
C2	C4	H9	119.684	C3	C5	C6	120.182
C3	C5	H10	119.684	C4	C2	H7	121.062
C4	C6	C5	120.653	C4	C6	H11	119.673
C5	C3	H8	121.062	C5	C6	H11	119.673
C6	C4	H9	120.134	C6	C5	H10	120.134

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.023	-0.063
2	C	-0.204	-0.091
3	C	-0.204	-0.091
4	C	-0.156	-0.143
5	C	-0.156	-0.143
6	C	-0.162	-0.099
7	H	0.178	0.127
8	H	0.178	0.127
9	H	0.168	0.129
10	H	0.168	0.129
11	H	0.167	0.118

<r²>	121.242
(<r²>)^1/2	11.011

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)