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	hartrees
Energy at 0K	-320.364914
Energy at 298.15K	-320.369430
Nuclear repulsion energy	295.659087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3504	3101	3.71
2	A₁	3490	3089	13.68
3	A₁	3474	3075	0.03
4	A₁	2372	2099	10.44
5	A₁	1754	1552	0.60
6	A₁	1620	1434	16.85
7	A₁	1272	1126	0.41
8	A₁	1255	1111	1.28
9	A₁	1107	980	0.00
10	A₁	1060	938	0.92
11	A₁	798	706	0.53
12	A₁	474	420	0.04
13	A₂	1046	925	0.00
14	A₂	907	802	0.00
15	A₂	421	373	0.00
16	B₁	1066	943	0.00
17	B₁	988	874	1.33
18	B₁	807	714	19.44
19	B₁	736	652	13.21
20	B₁	574	508	7.76
21	B₁	389	344	0.86
22	B₁	146	129	1.38
23	B₂	3497	3095	27.69
24	B₂	3484	3084	0.01
25	B₂	1730	1531	1.03
26	B₂	1569	1388	18.34
27	B₂	1413	1251	1.10
28	B₂	1360	1204	0.91
29	B₂	1248	1104	0.05
30	B₂	1163	1030	0.05
31	B₂	656	580	0.10
32	B₂	569	503	0.15
33	B₂	165	146	2.57

Atom	y (Å)	z (Å)
N1	0.000	3.269
C2	0.000	2.071
C3	0.000	0.610
C4	1.226	-0.101
C5	-1.226	-0.101
C6	1.219	-1.503
C7	-1.219	-1.503
C8	0.000	-2.205
H9	2.174	0.453
H10	-2.174	0.453
H11	2.169	-2.052
H12	-2.169	-2.052
H13	0.000	-3.303

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1985	2.6590	3.5861	3.5861	4.9258	4.9258	5.4743	3.5577	3.5577	5.7465	5.7465	6.5721
C2	1.1985		1.4606	2.4937	2.4937	3.7763	3.7763	4.2758	2.7098	2.7098	4.6587	4.6587	5.3736
C3	2.6590	1.4606		1.4172	1.4172	2.4399	2.4399	2.8152	2.1795	2.1795	3.4342	3.4342	3.9131
C4	3.5861	2.4937	1.4172		2.4518	1.4026	2.8186	2.4353	1.0977	3.4445	2.1674	3.9161	3.4287
C5	3.5861	2.4937	1.4172	2.4518		2.8186	1.4026	2.4353	3.4445	1.0977	3.9161	2.1674	3.4287
C6	4.9258	3.7763	2.4399	1.4026	2.8186		2.4379	1.4064	2.1768	3.9163	1.0975	3.4325	2.1734
C7	4.9258	3.7763	2.4399	2.8186	1.4026	2.4379		1.4064	3.9163	2.1768	3.4325	1.0975	2.1734
C8	5.4743	4.2758	2.8152	2.4353	2.4353	1.4064	1.4064		3.4336	3.4336	2.1748	2.1748	1.0978
H9	3.5577	2.7098	2.1795	1.0977	3.4445	2.1768	3.9163	3.4336		4.3475	2.5048	5.0137	4.3394
H10	3.5577	2.7098	2.1795	3.4445	1.0977	3.9163	2.1768	3.4336	4.3475		5.0137	2.5048	4.3394
H11	5.7465	4.6587	3.4342	2.1674	3.9161	1.0975	3.4325	2.1748	2.5048	5.0137		4.3389	2.5042
H12	5.7465	4.6587	3.4342	3.9161	2.1674	3.4325	1.0975	2.1748	5.0137	2.5048	4.3389		2.5042
H13	6.5721	5.3736	3.9131	3.4287	3.4287	2.1734	2.1734	1.0978	4.3394	4.3394	2.5042	2.5042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	120.112
C2	C3	C5	120.112	C3	C4	C6	119.827
C3	C4	H9	119.601	C3	C5	C7	119.827
C3	C5	H10	119.601	C4	C3	C5	119.776
C4	C6	C8	120.211	C4	C6	H11	119.707
C5	C7	C8	120.211	C5	C7	H12	119.707
C6	C4	H9	120.572	C6	C8	C7	120.150
C6	C8	H13	119.925	C7	C5	H10	120.572
C7	C8	H13	119.925	C8	C6	H11	120.083
C8	C7	H12	120.083

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

using model chemistry: B3PW91/STO-3G

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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Number	Element	Mulliken
1	N	-0.178
2	C	0.062
3	C	-0.007
4	C	-0.066
5	C	-0.066
6	C	-0.077
7	C	-0.077
8	C	-0.072
9	H	0.100
10	H	0.100
11	H	0.094
12	H	0.094
13	H	0.094

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/STO-3G

States and conformations

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