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	hartrees
Energy at 0K	-248.832136
Energy at 298.15K	-248.840118
Nuclear repulsion energy	210.904145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3024	36.13
2	A'	3173	3005	8.30
3	A'	3122	2957	3.82
4	A'	3115	2950	3.40
5	A'	3111	2947	22.70
6	A'	2195	2079	0.04
7	A'	1554	1472	1.38
8	A'	1528	1447	6.75
9	A'	1394	1320	2.09
10	A'	1296	1228	3.39
11	A'	1264	1197	0.07
12	A'	1155	1094	2.03
13	A'	1109	1050	0.16
14	A'	986	934	0.99
15	A'	928	879	2.17
16	A'	771	730	1.59
17	A'	589	558	0.76
18	A'	530	502	0.89
19	A'	287	272	0.79
20	A'	146	139	3.26
21	A"	3184	3016	15.63
22	A"	3114	2949	36.89
23	A"	1519	1438	4.06
24	A"	1300	1231	4.30
25	A"	1272	1204	0.70
26	A"	1264	1197	0.18
27	A"	1224	1159	0.70
28	A"	1057	1001	0.00
29	A"	974	923	0.57
30	A"	962	911	2.71
31	A"	809	766	1.49
32	A"	533	505	0.01
33	A"	177	168	4.00

Atom	x (Å)	y (Å)	z (Å)
N1	1.652	2.107	0.000
C2	0.747	1.359	0.000
C3	-0.341	0.394	0.000
C4	-0.922	-1.672	0.000
C5	-0.341	-0.726	1.076
C6	-0.341	-0.726	-1.076
H7	-1.302	0.918	0.000
H8	-2.015	-1.647	0.000
H9	-0.589	-2.711	0.000
H10	0.683	-1.000	1.338
H11	-0.914	-0.543	1.987
H12	0.683	-1.000	-1.338
H13	-0.914	-0.543	-1.987

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1747	2.6282	4.5722	3.6270	3.6270	3.1836	5.2479	5.3135	3.5197	4.1896	3.5197	4.1896
C2	1.1747		1.4539	3.4592	2.5854	2.5854	2.0950	4.0817	4.2828	2.7130	3.2124	2.7130	3.2124
C3	2.6282	1.4539		2.1456	1.5526	1.5526	1.0944	2.6395	3.1144	2.1873	2.2699	2.1873	2.2699
C4	4.5722	3.4592	2.1456		1.5458	1.5458	2.6178	1.0931	1.0912	2.1950	2.2851	2.1950	2.2851
C5	3.6270	2.5854	1.5526	1.5458		2.1515	2.1869	2.1926	2.2714	1.0925	1.0915	2.6368	3.1209
C6	3.6270	2.5854	1.5526	1.5458	2.1515		2.1869	2.1926	2.2714	2.6368	3.1209	1.0925	1.0915
H7	3.1836	2.0950	1.0944	2.6178	2.1869	2.1869		2.6630	3.6985	3.0680	2.4965	3.0680	2.4965
H8	5.2479	4.0817	2.6395	1.0931	2.1926	2.1926	2.6630		1.7788	3.0802	2.5257	3.0802	2.5257
H9	5.3135	4.2828	3.1144	1.0912	2.2714	2.2714	3.6985	1.7788		2.5167	2.9585	2.5167	2.9585
H10	3.5197	2.7130	2.1873	2.1950	1.0925	2.6368	3.0680	3.0802	2.5167		1.7833	2.6768	3.7170
H11	4.1896	3.2124	2.2699	2.2851	1.0915	3.1209	2.4965	2.5257	2.9585	1.7833		3.7170	3.9735
H12	3.5197	2.7130	2.1873	2.1950	2.6368	1.0925	3.0680	3.0802	2.5167	2.6768	3.7170		1.7833
H13	4.1896	3.2124	2.2699	2.2851	3.1209	1.0915	2.4965	2.5257	2.9585	3.7170	3.9735	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.034	C2	C3	C5	118.585
C2	C3	C6	118.585	C2	C3	H7	109.788
C3	C5	C4	87.656	C3	C5	H10	110.358
C3	C5	H11	117.225	C3	C6	C4	87.656
C3	C6	H12	110.358	C3	C6	H13	117.225
C4	C5	H10	111.443	C4	C5	H11	119.097
C4	C6	H12	111.443	C4	C6	H13	119.097
C5	C3	C6	87.716	C5	C3	H7	110.219
C5	C4	C6	88.203	C5	C4	H8	111.220
C5	C4	H9	117.908	C6	C3	H7	110.219
C6	C4	H8	111.220	C6	C4	H9	117.908
H8	C4	H9	109.055	H10	C5	H11	109.477
H12	C6	H13	109.477

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)