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	hartrees
Energy at 0K	-322.581054
Energy at 298.15K	-322.586008
Nuclear repulsion energy	296.929802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3127	4.29
2	A₁	3133	3113	11.31
3	A₁	3115	3095	0.00
4	A₁	2228	2214	9.39
5	A₁	1569	1559	0.82
6	A₁	1498	1488	9.96
7	A₁	1211	1203	0.24
8	A₁	1187	1179	0.95
9	A₁	1028	1022	2.69
10	A₁	1000	993	0.03
11	A₁	761	756	1.81
12	A₁	465	462	0.02
13	A₂	966	960	0.00
14	A₂	838	832	0.00
15	A₂	405	402	0.00
16	B₁	996	989	0.07
17	B₁	924	918	3.57
18	B₁	783	778	21.37
19	B₁	702	697	47.20
20	B₁	614	610	22.02
21	B₁	399	396	0.01
22	B₁	148	147	0.75
23	B₂	3142	3121	12.29
24	B₂	3124	3103	3.86
25	B₂	1543	1533	2.50
26	B₂	1455	1445	6.30
27	B₂	1355	1346	0.64
28	B₂	1272	1263	1.28
29	B₂	1205	1197	0.02
30	B₂	1083	1076	3.20
31	B₂	642	638	0.05
32	B₂	587	583	0.04
33	B₂	179	178	2.55

Atom	y (Å)	z (Å)
N1	0.000	3.233
C2	0.000	2.054
C3	0.000	0.621
C4	1.226	-0.092
C5	-1.226	-0.092
C6	1.220	-1.495
C7	-1.220	-1.495
C8	0.000	-2.199
H9	2.166	0.460
H10	-2.166	0.460
H11	2.165	-2.039
H12	-2.165	-2.039
H13	0.000	-3.290

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1792	2.6120	3.5440	3.5440	4.8833	4.8833	5.4325	3.5191	3.5191	5.6999	5.6999	6.5234
C2	1.1792		1.4327	2.4715	2.4715	3.7530	3.7530	4.2533	2.6895	2.6895	4.6307	4.6307	5.3441
C3	2.6120	1.4327		1.4185	1.4185	2.4428	2.4428	2.8206	2.1721	2.1721	3.4302	3.4302	3.9114
C4	3.5440	2.4715	1.4185		2.4523	1.4034	2.8198	2.4381	1.0899	3.4368	2.1620	3.9104	3.4252
C5	3.5440	2.4715	1.4185	2.4523		2.8198	1.4034	2.4381	3.4368	1.0899	3.9104	2.1620	3.4252
C6	4.8833	3.7530	2.4428	1.4034	2.8198		2.4391	1.4082	2.1721	3.9096	1.0907	3.4277	2.1700
C7	4.8833	3.7530	2.4428	2.8198	1.4034	2.4391		1.4082	3.9096	2.1721	3.4277	1.0907	2.1700
C8	5.4325	4.2533	2.8206	2.4381	2.4381	1.4082	1.4082		3.4296	3.4296	2.1706	2.1706	1.0908
H9	3.5191	2.6895	2.1721	1.0899	3.4368	2.1721	3.9096	3.4296		4.3322	2.4994	5.0003	4.3305
H10	3.5191	2.6895	2.1721	3.4368	1.0899	3.9096	2.1721	3.4296	4.3322		5.0003	2.4994	4.3305
H11	5.6999	4.6307	3.4302	2.1620	3.9104	1.0907	3.4277	2.1706	2.4994	5.0003		4.3294	2.4999
H12	5.6999	4.6307	3.4302	3.9104	2.1620	3.4277	1.0907	2.1706	5.0003	2.4994	4.3294		2.4999
H13	6.5234	5.3441	3.9114	3.4252	3.4252	2.1700	2.1700	1.0908	4.3305	4.3305	2.4999	2.4999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	120.185
C2	C3	C5	120.185	C3	C4	C6	119.915
C3	C4	H9	119.406	C3	C5	C7	119.915
C3	C5	H10	119.406	C4	C3	C5	119.631
C4	C6	C8	120.265	C4	C6	H11	119.670
C5	C7	C8	120.265	C5	C7	H12	119.670
C6	C4	H9	120.679	C6	C8	C7	120.009
C6	C8	H13	119.995	C7	C5	H10	120.679
C7	C8	H13	119.995	C8	C6	H11	120.066
C8	C7	H12	120.066

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

using model chemistry: BLYP/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	N	-0.465
2	C	0.281
3	C	0.021
4	C	-0.138
5	C	-0.138
6	C	-0.156
7	C	-0.156
8	C	-0.155
9	H	0.185
10	H	0.185
11	H	0.179
12	H	0.179
13	H	0.178

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/3-21G*

States and conformations

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