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	hartrees
Energy at 0K	-247.026699
Energy at 298.15K	-247.034716
Nuclear repulsion energy	208.222187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3043	27.25
2	A'	3190	3024	5.65
3	A'	3134	2971	3.62
4	A'	3130	2967	12.20
5	A'	3128	2965	7.11
6	A'	2140	2028	1.51
7	A'	1592	1509	1.02
8	A'	1578	1496	5.27
9	A'	1396	1323	0.71
10	A'	1324	1255	3.60
11	A'	1272	1205	0.22
12	A'	1164	1103	1.81
13	A'	1067	1012	0.05
14	A'	946	897	0.30
15	A'	916	868	2.48
16	A'	752	713	1.71
17	A'	600	569	0.75
18	A'	539	511	1.47
19	A'	296	281	0.64
20	A'	143	135	2.29
21	A"	3199	3033	11.64
22	A"	3129	2966	26.14
23	A"	1568	1487	2.70
24	A"	1331	1262	3.37
25	A"	1309	1241	0.46
26	A"	1296	1229	0.36
27	A"	1236	1172	1.36
28	A"	1061	1006	0.29
29	A"	940	891	1.15
30	A"	901	854	1.46
31	A"	819	777	1.28
32	A"	563	533	0.13
33	A"	198	188	2.75

Atom	x (Å)	y (Å)	z (Å)
N1	1.666	2.128	0.000
C2	0.749	1.371	0.000
C3	-0.350	0.415	0.000
C4	-0.912	-1.711	0.000
C5	-0.350	-0.728	1.101
C6	-0.350	-0.728	-1.101
H7	-1.318	0.925	0.000
H8	-2.005	-1.709	0.000
H9	-0.533	-2.734	0.000
H10	0.679	-0.989	1.365
H11	-0.947	-0.553	1.996
H12	0.679	-0.989	-1.365
H13	-0.947	-0.553	-1.996

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1890	2.6455	4.6246	3.6654	3.6654	3.2175	5.3100	5.3366	3.5431	4.2431	3.5431	4.2431
C2	1.1890		1.4566	3.5012	2.6128	2.6128	2.1150	4.1314	4.3006	2.7268	3.2504	2.7268	3.2504
C3	2.6455	1.4566		2.1990	1.5871	1.5871	1.0947	2.6922	3.1541	2.2115	2.2976	2.2115	2.2976
C4	4.6246	3.5012	2.1990		1.5794	1.5794	2.6673	1.0932	1.0905	2.2172	2.3081	2.2172	2.3081
C5	3.6654	2.6128	1.5871	1.5794		2.2022	2.2099	2.2166	2.2954	1.0932	1.0905	2.6848	3.1593
C6	3.6654	2.6128	1.5871	1.5794	2.2022		2.2099	2.2166	2.2954	2.6848	3.1593	1.0932	1.0905
H7	3.2175	2.1150	1.0947	2.6673	2.2099	2.2099		2.7214	3.7421	3.0843	2.5114	3.0843	2.5114
H8	5.3100	4.1314	2.6922	1.0932	2.2166	2.2166	2.7214		1.7936	3.0959	2.5374	3.0959	2.5374
H9	5.3366	4.3006	3.1541	1.0905	2.2954	2.2954	3.7421	1.7936		2.5259	2.9853	2.5259	2.9853
H10	3.5431	2.7268	2.2115	2.2172	1.0932	2.6848	3.0843	3.0959	2.5259		1.7978	2.7305	3.7594
H11	4.2431	3.2504	2.2976	2.3081	1.0905	3.1593	2.5114	2.5374	2.9853	1.7978		3.7594	3.9925
H12	3.5431	2.7268	2.2115	2.2172	2.6848	1.0932	3.0843	3.0959	2.5259	2.7305	3.7594		1.7978
H13	4.2431	3.2504	2.2976	2.3081	3.1593	1.0905	2.5114	2.5374	2.9853	3.7594	3.9925	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.548	C2	C3	C5	118.214
C2	C3	C6	118.214	C2	C3	H7	111.195
C3	C5	C4	87.968	C3	C5	H10	109.820
C3	C5	H11	116.984	C3	C6	C4	87.968
C3	C6	H12	109.820	C3	C6	H13	116.984
C4	C5	H10	110.806	C4	C5	H11	118.500
C4	C6	H12	110.806	C4	C6	H13	118.500
C5	C3	C6	87.857	C5	C3	H7	109.612
C5	C4	C6	88.398	C5	C4	H8	110.753
C5	C4	H9	117.401	C6	C3	H7	109.612
C6	C4	H8	110.753	C6	C4	H9	117.401
H8	C4	H9	110.442	H10	C5	H11	110.823
H12	C6	H13	110.823

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)