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	hartrees
Energy at 0K	-248.728669
Energy at 298.15K	-248.736628
Nuclear repulsion energy	210.948763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3038	34.30
2	A'	3217	3021	8.99
3	A'	3159	2967	4.78
4	A'	3153	2961	4.54
5	A'	3150	2959	23.96
6	A'	2195	2061	0.54
7	A'	1560	1465	1.20
8	A'	1533	1440	4.81
9	A'	1390	1306	3.55
10	A'	1312	1232	1.11
11	A'	1268	1191	0.11
12	A'	1160	1089	1.34
13	A'	1108	1040	0.06
14	A'	989	929	0.78
15	A'	936	879	1.84
16	A'	772	725	1.21
17	A'	590	554	0.40
18	A'	519	487	1.01
19	A'	285	267	0.75
20	A'	146	137	3.52
21	A"	3227	3031	17.09
22	A"	3153	2961	38.21
23	A"	1528	1435	1.65
24	A"	1311	1231	2.86
25	A"	1286	1208	0.13
26	A"	1275	1197	0.27
27	A"	1231	1156	0.43
28	A"	1060	996	0.07
29	A"	975	916	0.35
30	A"	966	907	2.58
31	A"	815	766	1.03
32	A"	515	484	0.06
33	A"	171	161	4.36

Atom	x (Å)	y (Å)	z (Å)
N1	1.644	2.126	0.000
C2	0.745	1.359	0.000
C3	-0.339	0.387	0.000
C4	-0.923	-1.673	0.000
C5	-0.339	-0.731	1.073
C6	-0.339	-0.731	-1.073
H7	-1.295	0.912	0.000
H8	-2.012	-1.642	0.000
H9	-0.595	-2.710	0.000
H10	0.683	-1.008	1.330
H11	-0.906	-0.548	1.983
H12	0.683	-1.008	-1.330
H13	-0.906	-0.548	-1.983

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1822	2.6372	4.5846	3.6393	3.6393	3.1805	5.2501	5.3288	3.5378	4.1940	3.5378	4.1940
C2	1.1822		1.4552	3.4599	2.5870	2.5870	2.0884	4.0748	4.2835	2.7160	3.2088	2.7160	3.2088
C3	2.6372	1.4552		2.1412	1.5499	1.5499	1.0907	2.6301	3.1075	2.1818	2.2653	2.1818	2.2653
C4	4.5846	3.4599	2.1412		1.5429	1.5429	2.6109	1.0895	1.0874	2.1883	2.2800	2.1883	2.2800
C5	3.6393	2.5870	1.5499	1.5429		2.1468	2.1827	2.1867	2.2658	1.0891	1.0877	2.6264	3.1144
C6	3.6393	2.5870	1.5499	1.5429	2.1468		2.1827	2.1867	2.2658	2.6264	3.1144	1.0891	1.0877
H7	3.1805	2.0884	1.0907	2.6109	2.1827	2.1827		2.6521	3.6882	3.0605	2.4935	3.0605	2.4935
H8	5.2501	4.0748	2.6301	1.0895	2.1867	2.1867	2.6521		1.7739	3.0711	2.5206	3.0711	2.5206
H9	5.3288	4.2835	3.1075	1.0874	2.2658	2.2658	3.6882	1.7739		2.5095	2.9498	2.5095	2.9498
H10	3.5378	2.7160	2.1818	2.1883	1.0891	2.6264	3.0605	3.0711	2.5095		1.7780	2.6606	3.7035
H11	4.1940	3.2088	2.2653	2.2800	1.0877	3.1144	2.4935	2.5206	2.9498	1.7780		3.7035	3.9670
H12	3.5378	2.7160	2.1818	2.1883	2.6264	1.0891	3.0605	3.0711	2.5095	2.6606	3.7035		1.7780
H13	4.1940	3.2088	2.2653	2.2800	3.1144	1.0877	2.4935	2.5206	2.9498	3.7035	3.9670	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.553	C2	C3	C5	118.793
C2	C3	C6	118.793	C2	C3	H7	109.388
C3	C5	C4	87.626	C3	C5	H10	110.309
C3	C5	H11	117.295	C3	C6	C4	87.626
C3	C6	H12	110.309	C3	C6	H13	117.295
C4	C5	H10	111.325	C4	C5	H11	119.146
C4	C6	H12	111.325	C4	C6	H13	119.146
C5	C3	C6	87.664	C5	C3	H7	110.285
C5	C4	C6	88.167	C5	C4	H8	111.174
C5	C4	H9	117.911	C6	C3	H7	110.285
C6	C4	H8	111.174	C6	C4	H9	117.911
H8	C4	H9	109.145	H10	C5	H11	109.527
H12	C6	H13	109.527

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)