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	hartrees
Energy at 0K	-323.037370
Energy at 298.15K	-323.041913
Nuclear repulsion energy	295.404870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3078	12.80
2	A₁	3196	3058	8.50
3	A₁	3182	3045	0.52
4	A₁	2100	2009	0.81
5	A₁	1636	1565	0.38
6	A₁	1534	1468	10.79
7	A₁	1244	1190	0.07
8	A₁	1217	1165	0.47
9	A₁	1060	1014	3.50
10	A₁	1024	980	0.01
11	A₁	771	738	1.04
12	A₁	469	449	0.01
13	A₂	866	829	0.00
14	A₂	797	763	0.00
15	A₂	391	374	0.00
16	B₁	871	833	0.26
17	B₁	841	805	0.05
18	B₁	710	680	96.39
19	B₁	532	509	2.23
20	B₁	484	463	6.73
21	B₁	336	321	1.16
22	B₁	133	127	1.83
23	B₂	3206	3067	23.26
24	B₂	3187	3050	0.04
25	B₂	1607	1538	3.72
26	B₂	1491	1427	5.60
27	B₂	1391	1331	0.29
28	B₂	1363	1305	0.44
29	B₂	1233	1180	0.00
30	B₂	1115	1067	2.86
31	B₂	648	620	0.08
32	B₂	545	522	0.01
33	B₂	162	155	3.75

Atom	y (Å)	z (Å)
N1	0.000	3.267
C2	0.000	2.063
C3	0.000	0.614
C4	1.229	-0.094
C5	-1.229	-0.094
C6	1.223	-1.504
C7	-1.223	-1.504
C8	0.000	-2.211
H9	2.172	0.456
H10	-2.172	0.456
H11	2.168	-2.047
H12	-2.168	-2.047
H13	0.000	-3.302

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.2035	2.6529	3.5786	3.5786	4.9245	4.9245	5.4777	3.5522	3.5522	5.7390	5.7390	6.5682
C2	1.2035		1.4494	2.4831	2.4831	3.7706	3.7706	4.2743	2.7020	2.7020	4.6470	4.6470	5.3648
C3	2.6529	1.4494		1.4186	1.4186	2.4451	2.4451	2.8249	2.1776	2.1776	3.4324	3.4324	3.9154
C4	3.5786	2.4831	1.4186		2.4586	1.4095	2.8282	2.4479	1.0913	3.4453	2.1668	3.9187	3.4349
C5	3.5786	2.4831	1.4186	2.4586		2.8282	1.4095	2.4479	3.4453	1.0913	3.9187	2.1668	3.4349
C6	4.9245	3.7706	2.4451	1.4095	2.8282		2.4453	1.4125	2.1772	3.9194	1.0905	3.4341	2.1742
C7	4.9245	3.7706	2.4451	2.8282	1.4095	2.4453		1.4125	3.9194	2.1772	3.4341	1.0905	2.1742
C8	5.4777	4.2743	2.8249	2.4479	2.4479	1.4125	1.4125		3.4393	3.4393	2.1744	2.1744	1.0905
H9	3.5522	2.7020	2.1776	1.0913	3.4453	2.1772	3.9194	3.4393		4.3437	2.5028	5.0100	4.3399
H10	3.5522	2.7020	2.1776	3.4453	1.0913	3.9194	2.1772	3.4393	4.3437		5.0100	2.5028	4.3399
H11	5.7390	4.6470	3.4324	2.1668	3.9187	1.0905	3.4341	2.1744	2.5028	5.0100		4.3364	2.5050
H12	5.7390	4.6470	3.4324	3.9187	2.1668	3.4341	1.0905	2.1744	5.0100	2.5028	4.3364		2.5050
H13	6.5682	5.3648	3.9154	3.4349	3.4349	2.1742	2.1742	1.0905	4.3399	4.3399	2.5050	2.5050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.940
C2	C3	C5	119.940	C3	C4	C6	119.669
C3	C4	H9	119.797	C3	C5	C7	119.669
C3	C5	H10	119.797	C4	C3	C5	120.120
C4	C6	C8	120.323	C4	C6	H11	119.612
C5	C7	C8	120.323	C5	C7	H12	119.612
C6	C4	H9	120.534	C6	C8	C7	119.894
C6	C8	H13	120.053	C7	C5	H10	120.534
C7	C8	H13	120.053	C8	C6	H11	120.064
C8	C7	H12	120.064

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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