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	hartrees
Energy at 0K	-323.763956
Energy at 298.15K	-323.768613
Nuclear repulsion energy	298.787454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3078	4.49
2	A₁	3232	3066	5.51
3	A₁	3216	3051	0.01
4	A₁	2194	2081	0.06
5	A₁	1653	1568	0.34
6	A₁	1522	1444	10.20
7	A₁	1226	1163	0.56
8	A₁	1203	1141	0.10
9	A₁	1051	997	3.13
10	A₁	1011	960	0.58
11	A₁	769	730	1.03
12	A₁	460	437	0.01
13	A₂	921	873	0.00
14	A₂	838	795	0.00
15	A₂	385	366	0.00
16	B₁	912	865	0.12
17	B₁	886	840	1.58
18	B₁	734	696	79.64
19	B₁	559	531	16.03
20	B₁	464	440	1.81
21	B₁	366	347	0.44
22	B₁	141	133	1.28
23	B₂	3240	3073	7.88
24	B₂	3225	3059	1.85
25	B₂	1627	1544	3.01
26	B₂	1480	1404	6.83
27	B₂	1446	1372	0.08
28	B₂	1339	1270	0.01
29	B₂	1186	1125	0.00
30	B₂	1104	1047	3.65
31	B₂	631	599	0.14
32	B₂	551	523	0.08
33	B₂	162	153	3.83

Atom	y (Å)	z (Å)
N1	0.000	3.217
C2	0.000	2.041
C3	0.000	0.607
C4	1.219	-0.090
C5	-1.219	-0.090
C6	1.211	-1.485
C7	-1.211	-1.485
C8	0.000	-2.184
H9	2.153	0.462
H10	-2.153	0.462
H11	2.152	-2.027
H12	-2.152	-2.027
H13	0.000	-3.270

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1760	2.6104	3.5248	3.5248	4.8557	4.8557	5.4014	3.4961	3.4961	5.6681	5.6681	6.4870
C2	1.1760		1.4345	2.4552	2.4552	3.7285	3.7285	4.2254	2.6696	2.6696	4.6019	4.6019	5.3110
C3	2.6104	1.4345		1.4038	1.4038	2.4171	2.4171	2.7909	2.1574	2.1574	3.4007	3.4007	3.8765
C4	3.5248	2.4552	1.4038		2.4371	1.3949	2.8013	2.4227	1.0852	3.4161	2.1495	3.8869	3.4050
C5	3.5248	2.4552	1.4038	2.4371		2.8013	1.3949	2.4227	3.4161	1.0852	3.8869	2.1495	3.4050
C6	4.8557	3.7285	2.4171	1.3949	2.8013		2.4216	1.3981	2.1632	3.8865	1.0856	3.4057	2.1566
C7	4.8557	3.7285	2.4171	2.8013	1.3949	2.4216		1.3981	3.8865	2.1632	3.4057	1.0856	2.1566
C8	5.4014	4.2254	2.7909	2.4227	2.4227	1.3981	1.3981		3.4113	3.4113	2.1574	2.1574	1.0856
H9	3.4961	2.6696	2.1574	1.0852	3.4161	2.1632	3.8865	3.4113		4.3051	2.4890	4.9720	4.3083
H10	3.4961	2.6696	2.1574	3.4161	1.0852	3.8865	2.1632	3.4113	4.3051		4.9720	2.4890	4.3083
H11	5.6681	4.6019	3.4007	2.1495	3.8869	1.0856	3.4057	2.1574	2.4890	4.9720		4.3032	2.4849
H12	5.6681	4.6019	3.4007	3.8869	2.1495	3.4057	1.0856	2.1574	4.9720	2.4890	4.3032		2.4849
H13	6.4870	5.3110	3.8765	3.4050	3.4050	2.1566	2.1566	1.0856	4.3083	4.3083	2.4849	2.4849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.771
C2	C3	C5	119.771	C3	C4	C6	119.452
C3	C4	H9	119.620	C3	C5	C7	119.452
C3	C5	H10	119.620	C4	C3	C5	120.458
C4	C6	C8	120.318	C4	C6	H11	119.606
C5	C7	C8	120.318	C5	C7	H12	119.606
C6	C4	H9	120.928	C6	C8	C7	120.002
C6	C8	H13	119.999	C7	C5	H10	120.928
C7	C8	H13	119.999	C8	C6	H11	120.077
C8	C7	H12	120.077

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

using model chemistry: MP2=FULL/6-311G**

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: MP2=FULL/6-311G**

States and conformations

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