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	hartrees
Energy at 0K	-323.271049
Energy at 298.15K	-323.276169
Nuclear repulsion energy	301.135925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3352	3103	4.79
2	A₁	3338	3091	10.62
3	A₁	3320	3074	0.01
4	A₁	2503	2317	25.85
5	A₁	1772	1640	0.52
6	A₁	1626	1505	15.25
7	A₁	1287	1191	0.09
8	A₁	1274	1179	1.26
9	A₁	1110	1028	2.66
10	A₁	1069	989	0.50
11	A₁	808	748	2.55
12	A₁	485	449	0.02
13	A₂	1024	948	0.00
14	A₂	912	844	0.00
15	A₂	426	394	0.00
16	B₁	1026	950	0.11
17	B₁	983	910	2.43
18	B₁	806	746	67.06
19	B₁	692	641	14.52
20	B₁	585	542	14.98
21	B₁	406	376	1.34
22	B₁	154	143	2.31
23	B₂	3347	3099	10.91
24	B₂	3331	3084	3.18
25	B₂	1745	1616	1.02
26	B₂	1573	1456	10.27
27	B₂	1430	1324	0.45
28	B₂	1348	1248	3.77
29	B₂	1240	1148	1.71
30	B₂	1169	1083	2.21
31	B₂	668	619	0.20
32	B₂	590	546	0.40
33	B₂	175	162	5.38

Atom	y (Å)	z (Å)
N1	0.000	3.189
C2	0.000	2.038
C3	0.000	0.599
C4	1.209	-0.091
C5	-1.209	-0.091
C6	1.203	-1.475
C7	-1.203	-1.475
C8	0.000	-2.166
H9	2.138	0.456
H10	-2.138	0.456
H11	2.137	-2.014
H12	-2.137	-2.014
H13	0.000	-3.245

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1502	2.5901	3.4952	3.4952	4.8162	4.8162	5.3543	3.4691	3.4691	5.6244	5.6244	6.4334
C2	1.1502		1.4399	2.4485	2.4485	3.7136	3.7136	4.2042	2.6595	2.6595	4.5814	4.5814	5.2833
C3	2.5901	1.4399		1.3915	1.3915	2.3971	2.3971	2.7642	2.1425	2.1425	3.3753	3.3753	3.8433
C4	3.4952	2.4485	1.3915		2.4174	1.3839	2.7806	2.4012	1.0784	3.3910	2.1354	3.8593	3.3776
C5	3.4952	2.4485	1.3915	2.4174		2.7806	1.3839	2.4012	3.3910	1.0784	3.8593	2.1354	3.3776
C6	4.8162	3.7136	2.3971	1.3839	2.7806		2.4060	1.3873	2.1457	3.8589	1.0787	3.3836	2.1401
C7	4.8162	3.7136	2.3971	2.7806	1.3839	2.4060		1.3873	3.8589	2.1457	3.3836	1.0787	2.1401
C8	5.3543	4.2042	2.7642	2.4012	2.4012	1.3873	1.3873		3.3832	3.3832	2.1428	2.1428	1.0791
H9	3.4691	2.6595	2.1425	1.0784	3.3910	2.1457	3.8589	3.3832		4.2756	2.4703	4.9376	4.2743
H10	3.4691	2.6595	2.1425	3.3910	1.0784	3.8589	2.1457	3.3832	4.2756		4.9376	2.4703	4.2743
H11	5.6244	4.5814	3.3753	2.1354	3.8593	1.0787	3.3836	2.1428	2.4703	4.9376		4.2748	2.4665
H12	5.6244	4.5814	3.3753	3.8593	2.1354	3.3836	1.0787	2.1428	4.9376	2.4703	4.2748		2.4665
H13	6.4334	5.2833	3.8433	3.3776	3.3776	2.1401	2.1401	1.0791	4.2743	4.2743	2.4665	2.4665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.701
C2	C3	C5	119.701	C3	C4	C6	119.465
C3	C4	H9	119.794	C3	C5	C7	119.465
C3	C5	H10	119.794	C4	C3	C5	120.599
C4	C6	C8	120.103	C4	C6	H11	119.742
C5	C7	C8	120.103	C5	C7	H12	119.742
C6	C4	H9	120.741	C6	C8	C7	120.265
C6	C8	H13	119.867	C7	C5	H10	120.741
C7	C8	H13	119.867	C8	C6	H11	120.155
C8	C7	H12	120.155

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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