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	hartrees
Energy at 0K	-320.637934
Energy at 298.15K	-320.643538
Nuclear repulsion energy	302.185470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3396	3066	4.71
2	A₁	3380	3051	9.32
3	A₁	3362	3035	0.00
4	A₁	2585	2333	25.76
5	A₁	1777	1604	0.54
6	A₁	1670	1507	21.63
7	A₁	1331	1201	1.37
8	A₁	1309	1182	0.05
9	A₁	1140	1029	2.36
10	A₁	1104	996	0.34
11	A₁	837	755	3.76
12	A₁	512	462	0.23
13	A₂	1165	1051	0.00
14	A₂	995	898	0.00
15	A₂	463	418	0.00
16	B₁	1198	1081	0.05
17	B₁	1111	1003	5.50
18	B₁	908	820	41.29
19	B₁	801	723	66.90
20	B₁	689	622	25.59
21	B₁	456	412	0.00
22	B₁	170	154	1.12
23	B₂	3389	3059	10.37
24	B₂	3372	3043	2.05
25	B₂	1744	1574	1.63
26	B₂	1618	1460	12.10
27	B₂	1505	1358	0.68
28	B₂	1353	1221	1.19
29	B₂	1247	1126	6.88
30	B₂	1192	1076	1.89
31	B₂	717	647	0.12
32	B₂	657	593	0.04
33	B₂	201	182	4.25

Atom	y (Å)	z (Å)
N1	0.000	3.174
C2	0.000	2.033
C3	0.000	0.604
C4	1.204	-0.090
C5	-1.204	-0.090
C6	1.200	-1.471
C7	-1.200	-1.471
C8	0.000	-2.162
H9	2.127	0.452
H10	-2.127	0.452
H11	2.128	-2.005
H12	-2.128	-2.005
H13	0.000	-3.233

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1405	2.5697	3.4781	3.4781	4.7972	4.7972	5.3354	3.4541	3.4541	5.5992	5.5992	6.4069
C2	1.1405		1.4292	2.4403	2.4403	3.7040	3.7040	4.1949	2.6504	2.6504	4.5649	4.5649	5.2664
C3	2.5697	1.4292		1.3893	1.3893	2.3970	2.3970	2.7657	2.1329	2.1329	3.3672	3.3672	3.8371
C4	3.4781	2.4403	1.3893		2.4078	1.3816	2.7727	2.3966	1.0709	3.3752	2.1272	3.8438	3.3664
C5	3.4781	2.4403	1.3893	2.4078		2.7727	1.3816	2.3966	3.3752	1.0709	3.8438	2.1272	3.3664
C6	4.7972	3.7040	2.3970	1.3816	2.7727		2.4001	1.3846	2.1355	3.8435	1.0711	3.3710	2.1320
C7	4.7972	3.7040	2.3970	2.7727	1.3816	2.4001		1.3846	3.8435	2.1355	3.3710	1.0711	2.1320
C8	5.3354	4.1949	2.7657	2.3966	2.3966	1.3846	1.3846		3.3705	3.3705	2.1342	2.1342	1.0715
H9	3.4541	2.6504	2.1329	1.0709	3.3752	2.1355	3.8435	3.3705		4.2550	2.4577	4.9146	4.2557
H10	3.4541	2.6504	2.1329	3.3752	1.0709	3.8435	2.1355	3.3705	4.2550		4.9146	2.4577	4.2557
H11	5.5992	4.5649	3.3672	2.1272	3.8438	1.0711	3.3710	2.1342	2.4577	4.9146		4.2568	2.4573
H12	5.5992	4.5649	3.3672	3.8438	2.1272	3.3710	1.0711	2.1342	4.9146	2.4577	4.2568		2.4573
H13	6.4069	5.2664	3.8371	3.3664	3.3664	2.1320	2.1320	1.0715	4.2557	4.2557	2.4573	2.4573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.941
C2	C3	C5	119.941	C3	C4	C6	119.780
C3	C4	H9	119.654	C3	C5	C7	119.780
C3	C5	H10	119.654	C4	C3	C5	120.119
C4	C6	C8	120.083	C4	C6	H11	119.755
C5	C7	C8	120.083	C5	C7	H12	119.755
C6	C4	H9	120.566	C6	C8	C7	120.155
C6	C8	H13	119.922	C7	C5	H10	120.566
C7	C8	H13	119.922	C8	C6	H11	120.162
C8	C7	H12	120.162

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

using model chemistry: HF/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	-0.505
2	C	0.334
3	C	-0.060
4	C	-0.192
5	C	-0.192
6	C	-0.233
7	C	-0.233
8	C	-0.227
9	H	0.270
10	H	0.270
11	H	0.256
12	H	0.256
13	H	0.256

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/3-21G*

States and conformations

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