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	hartrees
Energy at 0K	-247.881384
Energy at 298.15K	-247.889630
Nuclear repulsion energy	212.054489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2973	90.81
2	A'	3261	2949	16.68
3	A'	3242	2932	5.76
4	A'	3229	2920	1.98
5	A'	3212	2905	42.28
6	A'	2587	2340	21.95
7	A'	1656	1498	0.68
8	A'	1622	1467	3.34
9	A'	1501	1357	4.36
10	A'	1412	1277	0.54
11	A'	1352	1223	0.26
12	A'	1237	1119	1.82
13	A'	1141	1032	0.92
14	A'	1020	922	0.72
15	A'	973	880	3.67
16	A'	807	729	2.56
17	A'	641	580	0.68
18	A'	574	519	1.61
19	A'	293	265	2.81
20	A'	139	126	3.52
21	A"	3275	2962	20.83
22	A"	3223	2915	70.65
23	A"	1620	1465	1.60
24	A"	1411	1276	1.72
25	A"	1384	1251	0.29
26	A"	1372	1241	0.30
27	A"	1322	1196	0.07
28	A"	1135	1026	0.00
29	A"	1027	929	0.61
30	A"	1000	904	2.18
31	A"	857	775	0.70
32	A"	596	539	0.14
33	A"	200	181	6.04

Atom	x (Å)	y (Å)	z (Å)
N1	1.603	2.104	0.000
C2	0.746	1.367	0.000
C3	-0.350	0.396	0.000
C4	-0.854	-1.698	0.000
C5	-0.350	-0.715	1.080
C6	-0.350	-0.715	-1.080
H7	-1.286	0.939	0.000
H8	-1.934	-1.780	0.000
H9	-0.432	-2.694	0.000
H10	0.656	-0.950	1.405
H11	-0.969	-0.547	1.951
H12	0.656	-0.950	-1.405
H13	-0.969	-0.547	-1.951

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1302	2.5942	4.5258	3.5953	3.5953	3.1150	5.2531	5.2111	3.4926	4.1772	3.4926	4.1772
C2	1.1302		1.4641	3.4567	2.5890	2.5890	2.0765	4.1336	4.2281	2.7116	3.2267	2.7116	3.2267
C3	2.5942	1.4641		2.1530	1.5496	1.5496	1.0825	2.6917	3.0906	2.1904	2.2538	2.1904	2.2538
C4	4.5258	3.4567	2.1530		1.5445	1.5445	2.6717	1.0839	1.0819	2.1934	2.2680	2.1934	2.2680
C5	3.5953	2.5890	1.5496	1.5445		2.1604	2.1864	2.1936	2.2557	1.0826	1.0819	2.6914	3.0986
C6	3.5953	2.5890	1.5496	1.5445	2.1604		2.1864	2.1936	2.2557	2.6914	3.0986	1.0826	1.0819
H7	3.1150	2.0765	1.0825	2.6717	2.1864	2.1864		2.7952	3.7318	3.0521	2.4730	3.0521	2.4730
H8	5.2531	4.1336	2.6917	1.0839	2.1936	2.1936	2.7952		1.7586	3.0614	2.5018	3.0614	2.5018
H9	5.2111	4.2281	3.0906	1.0819	2.2557	2.2557	3.7318	1.7586		2.4894	2.9502	2.4894	2.9502
H10	3.4926	2.7116	2.1904	2.1934	1.0826	2.6914	3.0521	3.0614	2.4894		1.7611	2.8102	3.7507
H11	4.1772	3.2267	2.2538	2.2680	1.0819	3.0986	2.4730	2.5018	2.9502	1.7611		3.7507	3.9023
H12	3.4926	2.7116	2.1904	2.1934	2.6914	1.0826	3.0521	3.0614	2.4894	2.8102	3.7507		1.7611
H13	4.1772	3.2267	2.2538	2.2680	3.0986	1.0819	2.4730	2.5018	2.9502	3.7507	3.9023	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.120	C2	C3	C5	118.399
C2	C3	C6	118.399	C2	C3	H7	108.325
C3	C5	C4	88.189	C3	C5	H10	111.402
C3	C5	H11	116.724	C3	C6	C4	88.189
C3	C6	H12	111.402	C3	C6	H13	116.724
C4	C5	H10	112.014	C4	C5	H11	118.366
C4	C6	H12	112.014	C4	C6	H13	118.366
C5	C3	C6	88.388	C5	C3	H7	111.087
C5	C4	C6	88.758	C5	C4	H8	111.945
C5	C4	H9	117.288	C6	C3	H7	111.087
C6	C4	H8	111.945	C6	C4	H9	117.288
H8	C4	H9	108.574	H10	C5	H11	108.904
H12	C6	H13	108.904

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: HF/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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Number	Element	Mulliken
1	N	-0.338
2	C	0.181
3	C	-0.287
4	C	-0.446
5	C	-0.378
6	C	-0.378
7	H	0.262
8	H	0.223
9	H	0.226
10	H	0.238
11	H	0.230
12	H	0.238
13	H	0.230

	x	y	z	Total
	-3.081	-3.182	0.000	4.429
CHELPG
AIM
ESP

	x	y	z
x	7.723	1.601	0.000
y	1.601	8.438	0.000
z	0.000	0.000	6.970

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)