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	hartrees
Energy at 0K	-323.529417
Energy at 298.15K	-323.533607
Nuclear repulsion energy	298.442216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3087	5.87
2	A₁	3270	3076	5.48
3	A₁	3255	3061	0.02
4	A₁	2185	2056	0.59
5	A₁	1669	1569	0.41
6	A₁	1543	1451	8.43
7	A₁	1233	1160	0.35
8	A₁	1222	1150	0.23
9	A₁	1061	998	4.11
10	A₁	1021	961	0.43
11	A₁	774	728	0.98
12	A₁	463	436	0.01
13	A₂	913	859	0.00
14	A₂	829	780	0.00
15	A₂	377	355	0.00
16	B₁	906	852	0.11
17	B₁	874	822	0.65
18	B₁	720	677	106.30
19	B₁	447	421	7.49
20	B₁	351	330	0.76
21	B₁	217	204	0.00
22	B₁	114	107	1.34
23	B₂	3277	3082	9.35
24	B₂	3263	3069	1.65
25	B₂	1643	1545	2.65
26	B₂	1499	1410	5.50
27	B₂	1459	1372	0.03
28	B₂	1362	1281	0.00
29	B₂	1207	1136	0.00
30	B₂	1118	1051	4.01
31	B₂	636	598	0.11
32	B₂	540	508	0.07
33	B₂	158	148	4.06

Atom	y (Å)	z (Å)
N1	0.000	3.227
C2	0.000	2.042
C3	0.000	0.605
C4	1.220	-0.091
C5	-1.220	-0.091
C6	1.212	-1.487
C7	-1.212	-1.487
C8	0.000	-2.186
H9	2.153	0.459
H10	-2.153	0.459
H11	2.150	-2.028
H12	-2.150	-2.028
H13	0.000	-3.269

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1849	2.6219	3.5354	3.5354	4.8670	4.8670	5.4126	3.5065	3.5065	5.6772	5.6772	6.4955
C2	1.1849		1.4370	2.4575	2.4575	3.7311	3.7311	4.2278	2.6721	2.6721	4.6025	4.6025	5.3106
C3	2.6219	1.4370		1.4048	1.4048	2.4175	2.4175	2.7907	2.1576	2.1576	3.3988	3.3988	3.8735
C4	3.5354	2.4575	1.4048		2.4403	1.3956	2.8039	2.4240	1.0827	3.4173	2.1479	3.8867	3.4035
C5	3.5354	2.4575	1.4048	2.4403		2.8039	1.3956	2.4240	3.4173	1.0827	3.8867	2.1479	3.4035
C6	4.8670	3.7311	2.4175	1.3956	2.8039		2.4236	1.3989	2.1613	3.8866	1.0828	3.4049	2.1548
C7	4.8670	3.7311	2.4175	2.8039	1.3956	2.4236		1.3989	3.8866	2.1613	3.4049	1.0828	2.1548
C8	5.4126	4.2278	2.7907	2.4240	2.4240	1.3989	1.3989		3.4100	3.4100	2.1558	2.1558	1.0828
H9	3.5065	2.6721	2.1576	1.0827	3.4173	2.1613	3.8866	3.4100		4.3052	2.4864	4.9693	4.3044
H10	3.5065	2.6721	2.1576	3.4173	1.0827	3.8866	2.1613	3.4100	4.3052		4.9693	2.4864	4.3044
H11	5.6772	4.6025	3.3988	2.1479	3.8867	1.0828	3.4049	2.1558	2.4864	4.9693		4.2999	2.4825
H12	5.6772	4.6025	3.3988	3.8867	2.1479	3.4049	1.0828	2.1558	4.9693	2.4864	4.2999		2.4825
H13	6.4955	5.3106	3.8735	3.4035	3.4035	2.1548	2.1548	1.0828	4.3044	4.3044	2.4825	2.4825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.710
C2	C3	C5	119.710	C3	C4	C6	119.368
C3	C4	H9	119.749	C3	C5	C7	119.368
C3	C5	H10	119.749	C4	C3	C5	120.580
C4	C6	C8	120.316	C4	C6	H11	119.610
C5	C7	C8	120.316	C5	C7	H12	119.610
C6	C4	H9	120.883	C6	C8	C7	120.051
C6	C8	H13	119.974	C7	C5	H10	120.883
C7	C8	H13	119.974	C8	C6	H11	120.074
C8	C7	H12	120.074

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

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

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