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	hartrees
Energy at 0K	-322.473307
Energy at 298.15K	-322.478674
Nuclear repulsion energy	300.956297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3372	3071	3.91
2	A₁	3359	3058	10.97
3	A₁	3338	3040	0.04
4	A₁	2573	2343	60.08
5	A₁	1789	1629	0.80
6	A₁	1637	1491	15.61
7	A₁	1291	1175	0.03
8	A₁	1276	1162	1.35
9	A₁	1114	1015	2.97
10	A₁	1080	984	0.11
11	A₁	815	742	3.45
12	A₁	492	448	0.04
13	A₂	1090	993	0.00
14	A₂	941	856	0.00
15	A₂	443	404	0.00
16	B₁	1101	1003	0.00
17	B₁	1039	947	3.11
18	B₁	843	768	51.40
19	B₁	750	683	39.08
20	B₁	619	564	21.87
21	B₁	427	389	0.74
22	B₁	161	147	2.10
23	B₂	3368	3067	9.55
24	B₂	3350	3051	3.89
25	B₂	1761	1604	0.28
26	B₂	1583	1441	9.88
27	B₂	1444	1315	0.59
28	B₂	1325	1206	3.69
29	B₂	1210	1102	7.35
30	B₂	1167	1063	0.47
31	B₂	680	619	0.24
32	B₂	611	557	0.86
33	B₂	183	167	6.03

Atom	y (Å)	z (Å)
N1	0.000	3.185
C2	0.000	2.048
C3	0.000	0.600
C4	1.209	-0.090
C5	-1.209	-0.090
C6	1.205	-1.477
C7	-1.205	-1.477
C8	0.000	-2.168
H9	2.140	0.456
H10	-2.140	0.456
H11	2.141	-2.016
H12	-2.141	-2.016
H13	0.000	-3.249

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1377	2.5852	3.4917	3.4917	4.8151	4.8151	5.3536	3.4678	3.4678	5.6244	5.6244	6.4340
C2	1.1377		1.4475	2.4563	2.4563	3.7245	3.7245	4.2159	2.6666	2.6666	4.5927	4.5927	5.2963
C3	2.5852	1.4475		1.3926	1.3926	2.4010	2.4010	2.7684	2.1446	2.1446	3.3801	3.3801	3.8488
C4	3.4917	2.4563	1.3926		2.4186	1.3862	2.7841	2.4042	1.0792	3.3935	2.1388	3.8638	3.3819
C5	3.4917	2.4563	1.3926	2.4186		2.7841	1.3862	2.4042	3.3935	1.0792	3.8638	2.1388	3.3819
C6	4.8151	3.7245	2.4010	1.3862	2.7841		2.4102	1.3895	2.1471	3.8633	1.0798	3.3889	2.1430
C7	4.8151	3.7245	2.4010	2.7841	1.3862	2.4102		1.3895	3.8633	2.1471	3.3889	1.0798	2.1430
C8	5.3536	4.2159	2.7684	2.4042	2.4042	1.3895	1.3895		3.3864	3.3864	2.1460	2.1460	1.0804
H9	3.4678	2.6666	2.1446	1.0792	3.3935	2.1471	3.8633	3.3864		4.2796	2.4722	4.9430	4.2786
H10	3.4678	2.6666	2.1446	3.3935	1.0792	3.8633	2.1471	3.3864	4.2796		4.9430	2.4722	4.2786
H11	5.6244	4.5927	3.3801	2.1388	3.8638	1.0798	3.3889	2.1460	2.4722	4.9430		4.2812	2.4703
H12	5.6244	4.5927	3.3801	3.8638	2.1388	3.3889	1.0798	2.1460	4.9430	2.4722	4.2812		2.4703
H13	6.4340	5.2963	3.8488	3.3819	3.3819	2.1430	2.1430	1.0804	4.2786	4.2786	2.4703	2.4703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.725
C2	C3	C5	119.725	C3	C4	C6	119.550
C3	C4	H9	119.837	C3	C5	C7	119.550
C3	C5	H10	119.837	C4	C3	C5	120.550
C4	C6	C8	120.031	C4	C6	H11	119.783
C5	C7	C8	120.031	C5	C7	H12	119.783
C6	C4	H9	120.613	C6	C8	C7	120.287
C6	C8	H13	119.856	C7	C5	H10	120.613
C7	C8	H13	119.856	C8	C6	H11	120.186
C8	C7	H12	120.186

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

using model chemistry: HF/aug-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	-0.231
2	C	-1.157
3	C	2.249
4	C	0.041
5	C	0.041
6	C	0.619
7	C	0.619
8	C	0.190
9	H	-0.539
10	H	-0.539
11	H	-0.428
12	H	-0.428
13	H	-0.437

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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