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	hartrees
Energy at 0K	-324.433088
Energy at 298.15K	-324.438076
Nuclear repulsion energy	299.552997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3111	2.22
2	A₁	3234	3099	7.23
3	A₁	3214	3080	0.02
4	A₁	2374	2275	26.86
5	A₁	1680	1610	0.76
6	A₁	1532	1468	9.83
7	A₁	1237	1185	0.57
8	A₁	1195	1146	0.76
9	A₁	1060	1016	3.77
10	A₁	1020	977	0.63
11	A₁	778	746	2.33
12	A₁	466	447	0.00
13	A₂	1002	960	0.00
14	A₂	867	831	0.00
15	A₂	409	392	0.00
16	B₁	1025	982	0.02
17	B₁	954	914	2.35
18	B₁	784	752	30.50
19	B₁	710	681	30.74
20	B₁	575	551	15.18
21	B₁	393	376	0.44
22	B₁	147	140	1.55
23	B₂	3243	3108	5.11
24	B₂	3225	3091	3.39
25	B₂	1654	1585	0.77
26	B₂	1484	1422	7.87
27	B₂	1385	1327	2.02
28	B₂	1331	1275	0.01
29	B₂	1180	1131	0.13
30	B₂	1109	1063	4.99
31	B₂	636	609	0.15
32	B₂	567	543	0.09
33	B₂	166	159	3.79

Atom	y (Å)	z (Å)
N1	0.000	3.203
C2	0.000	2.041
C3	0.000	0.608
C4	1.215	-0.091
C5	-1.215	-0.091
C6	1.208	-1.481
C7	-1.208	-1.481
C8	0.000	-2.177
H9	2.154	0.462
H10	-2.154	0.462
H11	2.153	-2.025
H12	-2.153	-2.025
H13	0.000	-3.267

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1617	2.5952	3.5105	3.5105	4.8373	4.8373	5.3794	3.4856	3.4856	5.6542	5.6542	6.4700
C2	1.1617		1.4335	2.4538	2.4538	3.7238	3.7238	4.2177	2.6705	2.6705	4.6014	4.6014	5.3083
C3	2.5952	1.4335		1.4014	1.4014	2.4132	2.4132	2.7842	2.1586	2.1586	3.4013	3.4013	3.8748
C4	3.5105	2.4538	1.4014		2.4299	1.3904	2.7940	2.4139	1.0895	3.4137	2.1501	3.8842	3.4008
C5	3.5105	2.4538	1.4014	2.4299		2.7940	1.3904	2.4139	3.4137	1.0895	3.8842	2.1501	3.4008
C6	4.8373	3.7238	2.4132	1.3904	2.7940		2.4170	1.3943	2.1609	3.8834	1.0902	3.4055	2.1565
C7	4.8373	3.7238	2.4132	2.7940	1.3904	2.4170		1.3943	3.8834	2.1609	3.4055	1.0902	2.1565
C8	5.3794	4.2177	2.7842	2.4139	2.4139	1.3943	1.3943		3.4060	3.4060	2.1585	2.1585	1.0906
H9	3.4856	2.6705	2.1586	1.0895	3.4137	2.1609	3.8834	3.4060		4.3074	2.4875	4.9736	4.3065
H10	3.4856	2.6705	2.1586	3.4137	1.0895	3.8834	2.1609	3.4060	4.3074		4.9736	2.4875	4.3065
H11	5.6542	4.6014	3.4013	2.1501	3.8842	1.0902	3.4055	2.1585	2.4875	4.9736		4.3064	2.4856
H12	5.6542	4.6014	3.4013	3.8842	2.1501	3.4055	1.0902	2.1585	4.9736	2.4875	4.3064		2.4856
H13	6.4700	5.3083	3.8748	3.4008	3.4008	2.1565	2.1565	1.0906	4.3065	4.3065	2.4856	2.4856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.892
C2	C3	C5	119.892	C3	C4	C6	119.627
C3	C4	H9	119.613	C3	C5	C7	119.627
C3	C5	H10	119.613	C4	C3	C5	120.216
C4	C6	C8	120.183	C4	C6	H11	119.680
C5	C7	C8	120.183	C5	C7	H12	119.680
C6	C4	H9	120.760	C6	C8	C7	120.164
C6	C8	H13	119.918	C7	C5	H10	120.760
C7	C8	H13	119.918	C8	C6	H11	120.138
C8	C7	H12	120.138

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

using model chemistry: mPW1PW91/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	-0.134
2	C	-0.030
3	C	-0.036
4	C	0.044
5	C	0.044
6	C	0.005
7	C	0.005
8	C	0.011
9	H	0.018
10	H	0.018
11	H	0.019
12	H	0.019
13	H	0.018

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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