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	hartrees
Energy at 0K	-51.582543
Energy at 298.15K	-51.587256
Nuclear repulsion energy	143.797520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3087	14.28
2	A'	3145	3069	17.61
3	A'	3127	3052	0.18
4	A'	2013	1964	1.89
5	A'	1600	1561	1.15
6	A'	1497	1462	10.55
7	A'	1212	1183	0.04
8	A'	1184	1155	0.17
9	A'	1052	1027	0.80
10	A'	1029	1004	6.46
11	A'	988	965	0.02
12	A'	877	856	3.72
13	A'	748	730	18.74
14	A'	728	710	50.56
15	A'	683	667	42.66
16	A'	525	513	12.38
17	A'	451	440	0.05
18	A'	341	333	0.32
19	A'	139	136	1.07
20	A"	3153	3078	34.61
21	A"	3135	3060	1.78
22	A"	1573	1535	4.27
23	A"	1454	1419	4.61
24	A"	1365	1332	0.41
25	A"	1335	1303	0.56
26	A"	1192	1164	0.00
27	A"	1083	1057	4.42
28	A"	921	899	3.72
29	A"	816	796	0.07
30	A"	628	613	0.11
31	A"	527	514	0.12
32	A"	383	374	0.04
33	A"	154	150	3.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	3.301	0.000
C2	0.058	2.084	0.000
C3	0.028	0.617	0.000
C4	-0.020	-0.094	1.244
C5	-0.020	-0.094	-1.244
C6	-0.020	-1.520	1.237
C7	-0.020	-1.520	-1.237
C8	-0.077	-2.234	0.000
H9	0.020	0.459	2.186
H10	0.020	0.459	-2.186
H11	-0.063	-2.063	2.186
H12	-0.063	-2.063	-2.186
H13	-0.075	-3.327	0.000

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.2173	2.6854	3.6180	3.6180	4.9791	4.9791	5.5377	3.5867	3.5867	5.7947	5.7947	6.6308
C2	1.2173		1.4681	2.5101	2.5101	3.8120	3.8120	4.3204	2.7246	2.7246	4.6899	4.6899	5.4135
C3	2.6854	1.4681		1.4336	1.4336	2.4698	2.4698	2.8525	2.1919	2.1919	3.4594	3.4594	3.9454
C4	3.6180	2.5101	1.4336		2.4878	1.4261	2.8617	2.4755	1.0934	3.4746	2.1830	3.9548	3.4645
C5	3.6180	2.5101	1.4336	2.4878		2.8617	1.4261	2.4755	3.4746	1.0934	3.9548	2.1830	3.4645
C6	4.9791	3.8120	2.4698	1.4261	2.8617		2.4742	1.4292	2.1954	3.9545	1.0937	3.4658	2.1906
C7	4.9791	3.8120	2.4698	2.8617	1.4261	2.4742		1.4292	3.9545	2.1954	3.4658	1.0937	2.1906
C8	5.5377	4.3204	2.8525	2.4755	2.4755	1.4292	1.4292		3.4698	3.4698	2.1923	2.1923	1.0935
H9	3.5867	2.7246	2.1919	1.0934	3.4746	2.1954	3.9545	3.4698		4.3723	2.5234	5.0478	4.3731
H10	3.5867	2.7246	2.1919	3.4746	1.0934	3.9545	2.1954	3.4698	4.3723		5.0478	2.5234	4.3731
H11	5.7947	4.6899	3.4594	2.1830	3.9548	1.0937	3.4658	2.1923	2.5234	5.0478		4.3712	2.5249
H12	5.7947	4.6899	3.4594	3.9548	2.1830	3.4658	1.0937	2.1923	5.0478	2.5234	4.3712		2.5249
H13	6.6308	5.4135	3.9454	3.4645	3.4645	2.1906	2.1906	1.0935	4.3731	4.3731	2.5249	2.5249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.858	C2	C3	C4	119.771
C2	C3	C5	119.771	C3	C4	C6	119.460
C3	C4	H9	119.709	C3	C5	C7	119.460
C3	C5	H10	119.709	C4	C3	C5	120.381
C4	C6	C8	120.219	C4	C6	H11	119.486
C5	C7	C8	120.219	C5	C7	H12	119.486
C6	C4	H9	120.663	C6	C8	C7	119.897
C6	C8	H13	119.941	C7	C5	H10	120.663
C7	C8	H13	119.941	C8	C6	H11	120.089
C8	C7	H12	120.089

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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