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	hartrees
Energy at 0K	-41.981082
Energy at 298.15K	-41.988960
HF Energy	-41.169271
Nuclear repulsion energy	110.793481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3034	49.27
2	A'	3164	3014	10.12
3	A'	3119	2971	4.86
4	A'	3103	2957	5.18
5	A'	3096	2950	29.81
6	A'	2128	2028	0.09
7	A'	1550	1477	1.10
8	A'	1523	1452	4.78
9	A'	1383	1318	3.40
10	A'	1296	1235	1.19
11	A'	1255	1196	0.05
12	A'	1149	1095	1.48
13	A'	1090	1038	0.34
14	A'	972	926	0.84
15	A'	920	876	2.35
16	A'	757	721	1.53
17	A'	580	552	0.32
18	A'	512	488	1.33
19	A'	274	262	0.50
20	A'	140	134	3.15
21	A"	3176	3026	18.97
22	A"	3101	2954	47.91
23	A"	1515	1444	1.94
24	A"	1299	1238	2.70
25	A"	1269	1209	0.44
26	A"	1257	1198	0.01
27	A"	1215	1158	0.36
28	A"	1050	1001	0.20
29	A"	961	916	0.47
30	A"	951	906	3.06
31	A"	793	756	0.93
32	A"	514	490	0.25
33	A"	169	161	3.69

Atom	x (Å)	y (Å)	z (Å)
N1	1.688	2.104	0.000
C2	0.760	1.363	0.000
C3	-0.351	0.400	0.000
C4	-0.935	-1.679	0.000
C5	-0.351	-0.725	1.084
C6	-0.351	-0.725	-1.084
H7	-1.307	0.935	0.000
H8	-2.031	-1.654	0.000
H9	-0.599	-2.720	0.000
H10	0.675	-1.002	1.346
H11	-0.926	-0.539	1.996
H12	0.675	-1.002	-1.346
H13	-0.926	-0.539	-1.996

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1880	2.6575	4.6038	3.6521	3.6521	3.2150	5.2871	5.3390	3.5332	4.2199	3.5332	4.2199
C2	1.1880		1.4700	3.4823	2.6017	2.6017	2.1105	4.1095	4.3031	2.7222	3.2320	2.7222	3.2320
C3	2.6575	1.4700		2.1594	1.5624	1.5624	1.0961	2.6533	3.1298	2.1978	2.2799	2.1978	2.2799
C4	4.6038	3.4823	2.1594		1.5580	1.5580	2.6411	1.0957	1.0941	2.2060	2.2989	2.2060	2.2989
C5	3.6521	2.6017	1.5624	1.5580		2.1686	2.2018	2.2046	2.2842	1.0950	1.0942	2.6530	3.1394
C6	3.6521	2.6017	1.5624	1.5580	2.1686		2.2018	2.2046	2.2842	2.6530	3.1394	1.0950	1.0942
H7	3.2150	2.1105	1.0961	2.6411	2.2018	2.2018		2.6890	3.7238	3.0817	2.5110	3.0817	2.5110
H8	5.2871	4.1095	2.6533	1.0957	2.2046	2.2046	2.6890		1.7850	3.0923	2.5393	3.0923	2.5393
H9	5.3390	4.3031	3.1298	1.0941	2.2842	2.2842	3.7238	1.7850		2.5279	2.9748	2.5279	2.9748
H10	3.5332	2.7222	2.1978	2.2060	1.0950	2.6530	3.0817	3.0923	2.5279		1.7896	2.6926	3.7354
H11	4.2199	3.2320	2.2799	2.2989	1.0942	3.1394	2.5110	2.5393	2.9748	1.7896		3.7354	3.9926
H12	3.5332	2.7222	2.1978	2.2060	2.6530	1.0950	3.0817	3.0923	2.5279	2.6926	3.7354		1.7896
H13	4.2199	3.2320	2.2799	2.2989	3.1394	1.0942	2.5110	2.5393	2.9748	3.7354	3.9926	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.681	C2	C3	C5	118.143
C2	C3	C6	118.143	C2	C3	H7	109.801
C3	C5	C4	87.584	C3	C5	H10	110.358
C3	C5	H11	117.135	C3	C6	C4	87.584
C3	C6	H12	110.358	C3	C6	H13	117.135
C4	C5	H10	111.315	C4	C5	H11	119.138
C4	C6	H12	111.315	C4	C6	H13	119.138
C5	C3	C6	87.897	C5	C3	H7	110.610
C5	C4	C6	88.211	C5	C4	H8	111.161
C5	C4	H9	117.865	C6	C3	H7	110.610
C6	C4	H8	111.161	C6	C4	H9	117.865
H8	C4	H9	109.211	H10	C5	H11	109.661
H12	C6	H13	109.661

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

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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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: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)