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	hartrees
Energy at 0K	-249.493889
Energy at 298.15K	-249.501739
HF Energy	-249.493889
Nuclear repulsion energy	210.595233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3031	44.97
2	A'	3117	3008	11.63
3	A'	3076	2969	2.28
4	A'	3068	2961	4.21
5	A'	3064	2956	30.62
6	A'	2323	2242	15.14
7	A'	1517	1464	1.18
8	A'	1496	1443	2.80
9	A'	1348	1301	2.36
10	A'	1279	1235	1.02
11	A'	1240	1197	0.13
12	A'	1124	1085	1.77
13	A'	1074	1036	0.03
14	A'	961	927	0.47
15	A'	902	870	1.57
16	A'	745	718	1.18
17	A'	573	553	1.02
18	A'	528	509	0.65
19	A'	263	254	1.79
20	A'	127	122	2.92
21	A"	3132	3023	13.32
22	A"	3073	2965	52.07
23	A"	1487	1435	0.42
24	A"	1279	1235	0.83
25	A"	1256	1212	0.26
26	A"	1242	1199	0.10
27	A"	1207	1165	0.24
28	A"	1025	989	0.05
29	A"	946	912	0.04
30	A"	940	907	1.63
31	A"	780	753	1.13
32	A"	541	522	0.00
33	A"	178	172	4.69

Atom	x (Å)	y (Å)	z (Å)
N1	1.625	2.118	0.000
C2	0.740	1.366	0.000
C3	-0.347	0.400	0.000
C4	-0.877	-1.697	0.000
C5	-0.347	-0.724	1.084
C6	-0.347	-0.724	-1.084
H7	-1.300	0.937	0.000
H8	-1.969	-1.752	0.000
H9	-0.474	-2.712	0.000
H10	0.672	-0.968	1.394
H11	-0.959	-0.547	1.971
H12	0.672	-0.968	-1.394
H13	-0.959	-0.547	-1.971

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1611	2.6154	4.5626	3.6250	3.6250	3.1549	5.2816	5.2669	3.5181	4.2029	3.5181	4.2029
C2	1.1611		1.4544	3.4643	2.5935	2.5935	2.0852	4.1310	4.2556	2.7200	3.2299	2.7200	3.2299
C3	2.6154	1.4544		2.1635	1.5617	1.5617	1.0938	2.6951	3.1150	2.2031	2.2705	2.2031	2.2705
C4	4.5626	3.4643	2.1635		1.5506	1.5506	2.6680	1.0936	1.0915	2.2076	2.2833	2.2076	2.2833
C5	3.6250	2.5935	1.5617	1.5506		2.1684	2.2003	2.2054	2.2684	1.0923	1.0916	2.6908	3.1205
C6	3.6250	2.5935	1.5617	1.5506	2.1684		2.2003	2.2054	2.2684	2.6908	3.1205	1.0923	1.0916
H7	3.1549	2.0852	1.0938	2.6680	2.2003	2.2003		2.7708	3.7412	3.0756	2.4902	3.0756	2.4902
H8	5.2816	4.1310	2.6951	1.0936	2.2054	2.2054	2.7708		1.7761	3.0872	2.5209	3.0872	2.5209
H9	5.2669	4.2556	3.1150	1.0915	2.2684	2.2684	3.7412	1.7761		2.5100	2.9675	2.5100	2.9675
H10	3.5181	2.7200	2.2031	2.2076	1.0923	2.6908	3.0756	3.0872	2.5100		1.7799	2.7889	3.7629
H11	4.2029	3.2299	2.2705	2.2833	1.0916	3.1205	2.4902	2.5209	2.9675	1.7799		3.7629	3.9411
H12	3.5181	2.7200	2.2031	2.2076	2.6908	1.0923	3.0756	3.0872	2.5100	2.7889	3.7629		1.7799
H13	4.2029	3.2299	2.2705	2.2833	3.1205	1.0916	2.4902	2.5209	2.9675	3.7629	3.9411	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.716	C2	C3	C5	118.561
C2	C3	C6	118.561	C2	C3	H7	109.003
C3	C5	C4	88.081	C3	C5	H10	110.982
C3	C5	H11	116.563	C3	C6	C4	88.081
C3	C6	H12	110.982	C3	C6	H13	116.563
C4	C5	H10	112.134	C4	C5	H11	118.545
C4	C6	H12	112.134	C4	C6	H13	118.545
C5	C3	C6	87.936	C5	C3	H7	110.670
C5	C4	C6	88.734	C5	C4	H8	111.878
C5	C4	H9	117.254	C6	C3	H7	110.670
C6	C4	H8	111.878	C6	C4	H9	117.254
H8	C4	H9	108.750	H10	C5	H11	109.176
H12	C6	H13	109.176

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: TPSSh/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)