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	hartrees
Energy at 0K	-247.016649
Energy at 298.15K	-247.024666
HF Energy	-246.445404
Nuclear repulsion energy	208.183676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3053	27.44
2	A'	3189	3034	5.67
3	A'	3134	2981	3.65
4	A'	3129	2977	12.10
5	A'	3127	2975	7.30
6	A'	2139	2035	1.52
7	A'	1592	1514	1.00
8	A'	1578	1501	5.23
9	A'	1396	1328	0.71
10	A'	1324	1259	3.55
11	A'	1271	1210	0.22
12	A'	1164	1107	1.81
13	A'	1067	1015	0.06
14	A'	946	900	0.30
15	A'	915	871	2.47
16	A'	752	715	1.71
17	A'	600	571	0.75
18	A'	540	513	1.47
19	A'	296	282	0.65
20	A'	143	136	2.29
21	A"	3199	3043	11.66
22	A"	3128	2976	26.32
23	A"	1569	1492	2.67
24	A"	1331	1266	3.33
25	A"	1308	1245	0.48
26	A"	1296	1233	0.35
27	A"	1236	1176	1.36
28	A"	1061	1010	0.29
29	A"	940	894	1.15
30	A"	901	857	1.46
31	A"	819	779	1.27
32	A"	563	535	0.13
33	A"	198	189	2.76

Atom	x (Å)	y (Å)	z (Å)
N1	1.666	2.129	0.000
C2	0.749	1.371	0.000
C3	-0.350	0.415	0.000
C4	-0.911	-1.712	0.000
C5	-0.350	-0.729	1.101
C6	-0.350	-0.729	-1.101
H7	-1.318	0.925	0.000
H8	-2.005	-1.710	0.000
H9	-0.532	-2.734	0.000
H10	0.679	-0.988	1.366
H11	-0.948	-0.553	1.996
H12	0.679	-0.988	-1.366
H13	-0.948	-0.553	-1.996

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1892	2.6459	4.6253	3.6661	3.6661	3.2179	5.3113	5.3370	3.5436	4.2440	3.5436	4.2440
C2	1.1892		1.4570	3.5019	2.6133	2.6133	2.1152	4.1326	4.3010	2.7274	3.2511	2.7274	3.2511
C3	2.6459	1.4570		2.1995	1.5874	1.5874	1.0948	2.6932	3.1545	2.2120	2.2979	2.2120	2.2979
C4	4.6253	3.5019	2.1995		1.5797	1.5797	2.6682	1.0933	1.0906	2.2177	2.3084	2.2177	2.3084
C5	3.6661	2.6133	1.5874	1.5797		2.2027	2.2104	2.2170	2.2957	1.0933	1.0907	2.6858	3.1598
C6	3.6661	2.6133	1.5874	1.5797	2.2027		2.2104	2.2170	2.2957	2.6858	3.1598	1.0933	1.0907
H7	3.2179	2.1152	1.0948	2.6682	2.2104	2.2104		2.7230	3.7430	3.0848	2.5116	3.0848	2.5116
H8	5.3113	4.1326	2.6932	1.0933	2.2170	2.2170	2.7230		1.7938	3.0965	2.5377	3.0965	2.5377
H9	5.3370	4.3010	3.1545	1.0906	2.2957	2.2957	3.7430	1.7938		2.5263	2.9859	2.5263	2.9859
H10	3.5436	2.7274	2.2120	2.2177	1.0933	2.6858	3.0848	3.0965	2.5263		1.7980	2.7323	3.7605
H11	4.2440	3.2511	2.2979	2.3084	1.0907	3.1598	2.5116	2.5377	2.9859	1.7980		3.7605	3.9926
H12	3.5436	2.7274	2.2120	2.2177	2.6858	1.0933	3.0848	3.0965	2.5263	2.7323	3.7605		1.7980
H13	4.2440	3.2511	2.2979	2.3084	3.1598	1.0907	2.5116	2.5377	2.9859	3.7605	3.9926	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.543	C2	C3	C5	118.213
C2	C3	C6	118.213	C2	C3	H7	111.183
C3	C5	C4	87.971	C3	C5	H10	109.829
C3	C5	H11	116.973	C3	C6	C4	87.971
C3	C6	H12	109.829	C3	C6	H13	116.973
C4	C5	H10	110.818	C4	C5	H11	118.492
C4	C6	H12	110.818	C4	C6	H13	118.492
C5	C3	C6	87.861	C5	C3	H7	109.618
C5	C4	C6	88.405	C5	C4	H8	110.761
C5	C4	H9	117.393	C6	C3	H7	109.618
C6	C4	H8	110.761	C6	C4	H9	117.393
H8	C4	H9	110.439	H10	C5	H11	110.820
H12	C6	H13	110.820

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)