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	hartrees
Energy at 0K	-324.103440
Energy at 298.15K	-324.108211
Nuclear repulsion energy	297.260007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3130	2.14
2	A₁	3136	3118	8.85
3	A₁	3117	3099	0.01
4	A₁	2252	2239	18.25
5	A₁	1609	1599	0.65
6	A₁	1471	1463	7.07
7	A₁	1196	1189	0.60
8	A₁	1154	1148	0.55
9	A₁	1024	1018	3.26
10	A₁	985	979	0.55
11	A₁	754	749	1.90
12	A₁	452	449	0.00
13	A₂	955	949	0.00
14	A₂	830	826	0.00
15	A₂	393	390	0.00
16	B₁	980	974	0.03
17	B₁	912	906	2.15
18	B₁	754	750	25.89
19	B₁	685	681	27.07
20	B₁	553	550	12.36
21	B₁	376	374	0.33
22	B₁	140	139	1.39
23	B₂	3146	3127	6.78
24	B₂	3127	3109	4.01
25	B₂	1582	1573	0.79
26	B₂	1428	1420	6.46
27	B₂	1361	1353	0.70
28	B₂	1281	1274	0.02
29	B₂	1141	1134	0.02
30	B₂	1071	1065	4.93
31	B₂	614	611	0.09
32	B₂	544	541	0.00
33	B₂	159	158	3.16

Atom	y (Å)	z (Å)
N1	0.000	3.229
C2	0.000	2.051
C3	0.000	0.616
C4	1.224	-0.092
C5	-1.224	-0.092
C6	1.217	-1.492
C7	-1.217	-1.492
C8	0.000	-2.193
H9	2.171	0.466
H10	-2.171	0.466
H11	2.170	-2.040
H12	-2.170	-2.040
H13	0.000	-3.293

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1775	2.6132	3.5392	3.5392	4.8751	4.8751	5.4223	3.5135	3.5135	5.6985	5.6985	6.5220
C2	1.1775		1.4358	2.4683	2.4683	3.7465	3.7465	4.2448	2.6879	2.6879	4.6315	4.6315	5.3445
C3	2.6132	1.4358		1.4140	1.4140	2.4337	2.4337	2.8090	2.1757	2.1757	3.4296	3.4296	3.9087
C4	3.5392	2.4683	1.4140		2.4485	1.4001	2.8142	2.4321	1.0985	3.4403	2.1658	3.9136	3.4273
C5	3.5392	2.4683	1.4140	2.4485		2.8142	1.4001	2.4321	3.4403	1.0985	3.9136	2.1658	3.4273
C6	4.8751	3.7465	2.4337	1.4001	2.8142		2.4339	1.4046	2.1778	3.9126	1.0995	3.4310	2.1737
C7	4.8751	3.7465	2.4337	2.8142	1.4001	2.4339		1.4046	3.9126	2.1778	3.4310	1.0995	2.1737
C8	5.4223	4.2448	2.8090	2.4321	2.4321	1.4046	1.4046		3.4327	3.4327	2.1753	2.1753	1.0997
H9	3.5135	2.6879	2.1757	1.0985	3.4403	2.1778	3.9126	3.4327		4.3411	2.5063	5.0121	4.3407
H10	3.5135	2.6879	2.1757	3.4403	1.0985	3.9126	2.1778	3.4327	4.3411		5.0121	2.5063	4.3407
H11	5.6985	4.6315	3.4296	2.1658	3.9136	1.0995	3.4310	2.1753	2.5063	5.0121		4.3398	2.5056
H12	5.6985	4.6315	3.4296	3.9136	2.1658	3.4310	1.0995	2.1753	5.0121	2.5063	4.3398		2.5056
H13	6.5220	5.3445	3.9087	3.4273	3.4273	2.1737	2.1737	1.0997	4.3407	4.3407	2.5056	2.5056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	120.026
C2	C3	C5	120.026	C3	C4	C6	119.728
C3	C4	H9	119.454	C3	C5	C7	119.728
C3	C5	H10	119.454	C4	C3	C5	119.949
C4	C6	C8	120.256	C4	C6	H11	119.618
C5	C7	C8	120.256	C5	C7	H12	119.618
C6	C4	H9	120.817	C6	C8	C7	120.082
C6	C8	H13	119.959	C7	C5	H10	120.817
C7	C8	H13	119.959	C8	C6	H11	120.125
C8	C7	H12	120.125

All results from a given calculation for C₆H₅CN (phenyl cyanide)

using model chemistry: PBEPBE/cc-pVDZ

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	N	-0.105
2	C	-0.071
3	C	0.017
4	C	0.050
5	C	0.050
6	C	0.029
7	C	0.029
8	C	0.032
9	H	-0.008
10	H	-0.008
11	H	-0.004
12	H	-0.004
13	H	-0.006

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CN (phenyl cyanide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CN (phenyl cyanide)