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	hartrees
Energy at 0K	-322.741666
Energy at 298.15K	-322.746497
Nuclear repulsion energy	301.639281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3102	1.27
2	A₁	3121	3091	1.68
3	A₁	3105	3075	0.01
4	A₁	2300	2278	24.86
5	A₁	1635	1619	0.89
6	A₁	1489	1474	9.38
7	A₁	1220	1208	2.12
8	A₁	1157	1146	0.65
9	A₁	1038	1028	4.34
10	A₁	1003	993	0.70
11	A₁	768	761	1.51
12	A₁	457	453	0.00
13	A₂	960	951	0.00
14	A₂	830	822	0.00
15	A₂	395	391	0.00
16	B₁	985	976	0.10
17	B₁	917	908	3.58
18	B₁	761	753	29.26
19	B₁	692	685	43.42
20	B₁	557	552	20.36
21	B₁	377	374	0.43
22	B₁	140	139	1.74
23	B₂	3129	3099	0.63
24	B₂	3114	3084	1.71
25	B₂	1609	1593	0.98
26	B₂	1445	1431	9.82
27	B₂	1393	1379	0.47
28	B₂	1292	1279	0.01
29	B₂	1142	1131	0.07
30	B₂	1080	1069	6.30
31	B₂	622	616	0.22
32	B₂	555	550	0.16
33	B₂	156	154	4.23

Atom	y (Å)	z (Å)
N1	0.000	3.177
C2	0.000	2.019
C3	0.000	0.606
C4	1.207	-0.089
C5	-1.207	-0.089
C6	1.200	-1.469
C7	-1.200	-1.469
C8	0.000	-2.159
H9	2.145	0.468
H10	-2.145	0.468
H11	2.146	-2.014
H12	-2.146	-2.014
H13	0.000	-3.251

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1577	2.5711	3.4812	3.4812	4.7976	4.7976	5.3353	3.4554	3.4554	5.6166	5.6166	6.4272
C2	1.1577		1.4134	2.4288	2.4288	3.6882	3.6882	4.1776	2.6474	2.6474	4.5682	4.5682	5.2695
C3	2.5711	1.4134		1.3924	1.3924	2.3962	2.3962	2.7642	2.1499	2.1499	3.3861	3.3861	3.8562
C4	3.4812	2.4288	1.3924		2.4139	1.3799	2.7744	2.3961	1.0912	3.3983	2.1419	3.8660	3.3844
C5	3.4812	2.4288	1.3924	2.4139		2.7744	1.3799	2.3961	3.3983	1.0912	3.8660	2.1419	3.3844
C6	4.7976	3.6882	2.3962	1.3799	2.7744		2.3999	1.3843	2.1550	3.8655	1.0917	3.3897	2.1484
C7	4.7976	3.6882	2.3962	2.7744	1.3799	2.3999		1.3843	3.8655	2.1550	3.3897	1.0917	2.1484
C8	5.3353	4.1776	2.7642	2.3961	2.3961	1.3843	1.3843		3.3915	3.3915	2.1504	2.1504	1.0919
H9	3.4554	2.6474	2.1499	1.0912	3.3983	2.1550	3.8655	3.3915		4.2909	2.4820	4.9571	4.2931
H10	3.4554	2.6474	2.1499	3.3983	1.0912	3.8655	2.1550	3.3915	4.2909		4.9571	2.4820	4.2931
H11	5.6166	4.5682	3.3861	2.1419	3.8660	1.0917	3.3897	2.1504	2.4820	4.9571		4.2911	2.4764
H12	5.6166	4.5682	3.3861	3.8660	2.1419	3.3897	1.0917	2.1504	4.9571	2.4820	4.2911		2.4764
H13	6.4272	5.2695	3.8562	3.3844	3.3844	2.1484	2.1484	1.0919	4.2931	4.2931	2.4764	2.4764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.908
C2	C3	C5	119.908	C3	C4	C6	119.618
C3	C4	H9	119.418	C3	C5	C7	119.618
C3	C5	H10	119.418	C4	C3	C5	120.183
C4	C6	C8	120.194	C4	C6	H11	119.687
C5	C7	C8	120.194	C5	C7	H12	119.687
C6	C4	H9	120.964	C6	C8	C7	120.191
C6	C8	H13	119.904	C7	C5	H10	120.964
C7	C8	H13	119.904	C8	C6	H11	120.118
C8	C7	H12	120.118

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

using model chemistry: SVWN/cc-pVTZ

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	-0.086
2	C	-0.107
3	C	0.078
4	C	-0.093
5	C	-0.093
6	C	-0.104
7	C	-0.104
8	C	-0.098
9	H	0.124
10	H	0.124
11	H	0.119
12	H	0.119
13	H	0.120

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/cc-pVTZ

States and conformations

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