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	hartrees
Energy at 0K	-323.506340
Energy at 298.15K	-323.511093
Nuclear repulsion energy	298.633631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3076	5.63
2	A₁	3218	3064	11.30
3	A₁	3201	3048	0.01
4	A₁	2339	2227	8.10
5	A₁	1696	1615	0.21
6	A₁	1561	1487	12.18
7	A₁	1239	1180	0.03
8	A₁	1230	1171	1.01
9	A₁	1069	1018	2.61
10	A₁	1030	981	0.34
11	A₁	778	741	1.65
12	A₁	467	445	0.00
13	A₂	931	886	0.00
14	A₂	850	809	0.00
15	A₂	399	380	0.00
16	B₁	930	886	0.34
17	B₁	900	857	1.24
18	B₁	747	712	73.50
19	B₁	603	574	6.28
20	B₁	534	509	10.26
21	B₁	375	357	1.32
22	B₁	144	137	2.08
23	B₂	3226	3072	13.54
24	B₂	3210	3057	2.81
25	B₂	1671	1591	1.34
26	B₂	1511	1439	7.80
27	B₂	1374	1309	0.36
28	B₂	1311	1249	3.29
29	B₂	1207	1149	0.76
30	B₂	1127	1073	2.54
31	B₂	643	612	0.12
32	B₂	550	524	0.14
33	B₂	163	155	4.73

Atom	y (Å)	z (Å)
N1	0.000	3.219
C2	0.000	2.050
C3	0.000	0.603
C4	1.218	-0.092
C5	-1.218	-0.092
C6	1.212	-1.487
C7	-1.212	-1.487
C8	0.000	-2.183
H9	2.156	0.461
H10	-2.156	0.461
H11	2.155	-2.030
H12	-2.155	-2.030
H13	0.000	-3.272

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1694	2.6165	3.5279	3.5279	4.8592	4.8592	5.4024	3.5006	3.5006	5.6743	5.6743	6.4912
C2	1.1694		1.4471	2.4637	2.4637	3.7381	3.7381	4.2329	2.6778	2.6778	4.6139	4.6139	5.3218
C3	2.6165	1.4471		1.4022	1.4022	2.4152	2.4152	2.7859	2.1603	2.1603	3.4022	3.4022	3.8747
C4	3.5279	2.4637	1.4022		2.4365	1.3948	2.8020	2.4204	1.0883	3.4189	2.1527	3.8905	3.4057
C5	3.5279	2.4637	1.4022	2.4365		2.8020	1.3948	2.4204	3.4189	1.0883	3.8905	2.1527	3.4057
C6	4.8592	3.7381	2.4152	1.3948	2.8020		2.4239	1.3979	2.1641	3.8902	1.0885	3.4106	2.1580
C7	4.8592	3.7381	2.4152	2.8020	1.3948	2.4239		1.3979	3.8902	2.1641	3.4106	1.0885	2.1580
C8	5.4024	4.2329	2.7859	2.4204	2.4204	1.3979	1.3979		3.4116	3.4116	2.1605	2.1605	1.0888
H9	3.5006	2.6778	2.1603	1.0883	3.4189	2.1641	3.8902	3.4116		4.3113	2.4910	4.9787	4.3108
H10	3.5006	2.6778	2.1603	3.4189	1.0883	3.8902	2.1641	3.4116	4.3113		4.9787	2.4910	4.3108
H11	5.6743	4.6139	3.4022	2.1527	3.8905	1.0885	3.4106	2.1605	2.4910	4.9787		4.3101	2.4874
H12	5.6743	4.6139	3.4022	3.8905	2.1527	3.4106	1.0885	2.1605	4.9787	2.4910	4.3101		2.4874
H13	6.4912	5.3218	3.8747	3.4057	3.4057	2.1580	2.1580	1.0888	4.3108	4.3108	2.4874	2.4874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.683
C2	C3	C5	119.683	C3	C4	C6	119.425
C3	C4	H9	119.790	C3	C5	C7	119.425
C3	C5	H10	119.790	C4	C3	C5	120.634
C4	C6	C8	120.152	C4	C6	H11	119.693
C5	C7	C8	120.152	C5	C7	H12	119.693
C6	C4	H9	120.785	C6	C8	C7	120.213
C6	C8	H13	119.894	C7	C5	H10	120.785
C7	C8	H13	119.894	C8	C6	H11	120.155
C8	C7	H12	120.155

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

using model chemistry: QCISD/6-31G*

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

using model chemistry: QCISD/6-31G*

States and conformations

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