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	hartrees
Energy at 0K	-248.874356
Energy at 298.15K	-248.882405
Nuclear repulsion energy	211.850665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3036	19.00
2	A'	3213	3020	5.10
3	A'	3153	2964	2.14
4	A'	3149	2959	14.61
5	A'	3147	2958	4.06
6	A'	2228	2094	0.33
7	A'	1544	1451	1.10
8	A'	1519	1428	4.59
9	A'	1382	1299	2.60
10	A'	1295	1217	1.03
11	A'	1272	1196	0.17
12	A'	1154	1085	1.99
13	A'	1116	1049	0.09
14	A'	997	937	0.63
15	A'	933	877	1.71
16	A'	773	726	1.11
17	A'	590	555	1.20
18	A'	541	509	0.39
19	A'	291	274	1.60
20	A'	145	137	3.27
21	A"	3222	3028	9.73
22	A"	3149	2959	25.51
23	A"	1510	1419	1.75
24	A"	1304	1225	1.72
25	A"	1281	1204	0.79
26	A"	1266	1190	0.18
27	A"	1228	1154	0.48
28	A"	1066	1002	0.01
29	A"	984	925	0.17
30	A"	973	914	2.09
31	A"	809	760	1.57
32	A"	562	528	0.11
33	A"	190	178	4.64

Atom	x (Å)	y (Å)	z (Å)
N1	1.641	2.100	0.000
C2	0.745	1.346	0.000
C3	-0.339	0.393	0.000
C4	-0.920	-1.663	0.000
C5	-0.339	-0.722	1.072
C6	-0.339	-0.722	-1.072
H7	-1.294	0.918	0.000
H8	-2.009	-1.631	0.000
H9	-0.591	-2.699	0.000
H10	0.684	-0.997	1.325
H11	-0.905	-0.541	1.982
H12	0.684	-0.997	-1.325
H13	-0.905	-0.541	-1.982

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1704	2.6135	4.5519	3.6099	3.6099	3.1640	5.2188	5.2927	3.5020	4.1696	3.5020	4.1696
C2	1.1704		1.4432	3.4397	2.5696	2.5696	2.0838	4.0555	4.2606	2.6931	3.1961	2.6931	3.1961
C3	2.6135	1.4432		2.1373	1.5471	1.5471	1.0901	2.6242	3.1029	2.1759	2.2633	2.1759	2.2633
C4	4.5519	3.4397	2.1373		1.5403	1.5403	2.6084	1.0889	1.0868	2.1842	2.2775	2.1842	2.2775
C5	3.6099	2.5696	1.5471	1.5403		2.1437	2.1801	2.1824	2.2629	1.0886	1.0871	2.6201	3.1111
C6	3.6099	2.5696	1.5471	1.5403	2.1437		2.1801	2.1824	2.2629	2.6201	3.1111	1.0886	1.0871
H7	3.1640	2.0838	1.0901	2.6084	2.1801	2.1801		2.6473	3.6850	3.0556	2.4918	3.0556	2.4918
H8	5.2188	4.0555	2.6242	1.0889	2.1824	2.1824	2.6473		1.7747	3.0666	2.5164	3.0666	2.5164
H9	5.2927	4.2606	3.1029	1.0868	2.2629	2.2629	3.6850	1.7747		2.5053	2.9467	2.5053	2.9467
H10	3.5020	2.6931	2.1759	2.1842	1.0886	2.6201	3.0556	3.0666	2.5053		1.7788	2.6496	3.6969
H11	4.1696	3.1961	2.2633	2.2775	1.0871	3.1111	2.4918	2.5164	2.9467	1.7788		3.6969	3.9637
H12	3.5020	2.6931	2.1759	2.1842	2.6201	1.0886	3.0556	3.0666	2.5053	2.6496	3.6969		1.7788
H13	4.1696	3.1961	2.2633	2.2775	3.1111	1.0871	2.4918	2.5164	2.9467	3.6969	3.9637	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.737	C2	C3	C5	118.438
C2	C3	C6	118.438	C2	C3	H7	109.899
C3	C5	C4	87.619	C3	C5	H10	110.077
C3	C5	H11	117.381	C3	C6	C4	87.619
C3	C6	H12	110.077	C3	C6	H13	117.381
C4	C5	H10	111.210	C4	C5	H11	119.179
C4	C6	H12	111.210	C4	C6	H13	119.179
C5	C3	C6	87.707	C5	C3	H7	110.310
C5	C4	C6	88.195	C5	C4	H8	111.048
C5	C4	H9	117.913	C6	C3	H7	110.310
C6	C4	H8	111.048	C6	C4	H9	117.913
H8	C4	H9	109.313	H10	C5	H11	109.692
H12	C6	H13	109.692

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)