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	hartrees
Energy at 0K	-42.256956
Energy at 298.15K	-42.264738
Nuclear repulsion energy	110.706770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3053	66.25
2	A'	3165	3030	6.83
3	A'	3122	2989	4.78
4	A'	3117	2984	4.51
5	A'	3107	2974	31.62
6	A'	2356	2255	27.17
7	A'	1510	1445	0.92
8	A'	1475	1412	5.61
9	A'	1350	1292	2.00
10	A'	1271	1217	0.88
11	A'	1226	1173	0.37
12	A'	1102	1055	3.34
13	A'	1090	1044	0.63
14	A'	978	936	2.15
15	A'	895	857	2.57
16	A'	747	715	2.59
17	A'	572	548	1.85
18	A'	520	498	1.16
19	A'	256	245	1.07
20	A'	122	117	2.71
21	A"	3180	3044	9.99
22	A"	3113	2980	54.34
23	A"	1471	1408	2.40
24	A"	1273	1218	3.06
25	A"	1247	1194	0.61
26	A"	1226	1174	0.35
27	A"	1201	1150	0.27
28	A"	1054	1009	0.08
29	A"	967	925	0.73
30	A"	952	911	4.08
31	A"	772	739	3.17
32	A"	533	510	0.29
33	A"	175	167	3.78

Atom	x (Å)	y (Å)	z (Å)
N1	1.680	2.101	0.000
C2	0.760	1.362	0.000
C3	-0.360	0.405	0.000
C4	-0.903	-1.693	0.000
C5	-0.360	-0.719	1.087
C6	-0.360	-0.719	-1.087
H7	-1.308	0.960	0.000
H8	-2.003	-1.719	0.000
H9	-0.519	-2.722	0.000
H10	0.666	-0.974	1.387
H11	-0.968	-0.541	1.985
H12	0.666	-0.974	-1.387
H13	-0.968	-0.541	-1.985

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1798	2.6527	4.5896	3.6461	3.6461	3.1987	5.3065	5.3002	3.5220	4.2342	3.5220	4.2342
C2	1.1798		1.4732	3.4783	2.6013	2.6013	2.1073	4.1389	4.2793	2.7182	3.2474	2.7182	3.2474
C3	2.6527	1.4732		2.1668	1.5636	1.5636	1.0993	2.6856	3.1304	2.2083	2.2810	2.2083	2.2810
C4	4.5896	3.4783	2.1668		1.5571	1.5571	2.6836	1.1005	1.0982	2.2144	2.2955	2.2144	2.2955
C5	3.6461	2.6013	1.5636	1.5571		2.1738	2.2140	2.2097	2.2839	1.0989	1.0988	2.6900	3.1362
C6	3.6461	2.6013	1.5636	1.5571	2.1738		2.2140	2.2097	2.2839	2.6900	3.1362	1.0989	1.0988
H7	3.1987	2.1073	1.0993	2.6836	2.2140	2.2140		2.7678	3.7654	3.0925	2.5117	3.0925	2.5117
H8	5.3065	4.1389	2.6856	1.1005	2.2097	2.2097	2.7678		1.7912	3.0994	2.5297	3.0994	2.5297
H9	5.3002	4.2793	3.1304	1.0982	2.2839	2.2839	3.7654	1.7912		2.5264	2.9824	2.5264	2.9824
H10	3.5220	2.7182	2.2083	2.2144	1.0989	2.6900	3.0925	3.0994	2.5264		1.7930	2.7734	3.7714
H11	4.2342	3.2474	2.2810	2.2955	1.0988	3.1362	2.5117	2.5297	2.9824	1.7930		3.7714	3.9693
H12	3.5220	2.7182	2.2083	2.2144	2.6900	1.0989	3.0925	3.0994	2.5264	2.7734	3.7714		1.7930
H13	4.2342	3.2474	2.2810	2.2955	3.1362	1.0988	2.5117	2.5297	2.9824	3.7714	3.9693	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.246	C2	C3	C5	117.845
C2	C3	C6	117.845	C2	C3	H7	109.134
C3	C5	C4	87.949	C3	C5	H10	110.875
C3	C5	H11	116.831	C3	C6	C4	87.949
C3	C6	H12	110.875	C3	C6	H13	116.831
C4	C5	H10	111.808	C4	C5	H11	118.588
C4	C6	H12	111.808	C4	C6	H13	118.588
C5	C3	C6	88.076	C5	C3	H7	111.295
C5	C4	C6	88.536	C5	C4	H8	111.342
C5	C4	H9	117.619	C6	C3	H7	111.295
C6	C4	H8	111.342	C6	C4	H9	117.619
H8	C4	H9	109.109	H10	C5	H11	109.349
H12	C6	H13	109.349

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B1B95/CEP-31G*

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	0.391
2	C	-0.625
3	C	-0.050
4	C	-0.191
5	C	-0.415
6	C	-0.415
7	H	0.230
8	H	0.123
9	H	0.210
10	H	0.173
11	H	0.197
12	H	0.173
13	H	0.197

	x	y	z	Total
	-3.074	-3.046	0.000	4.327
CHELPG
AIM
ESP

	x	y	z
x	7.818	2.006	0.000
y	2.006	8.813	0.000
z	0.000	0.000	7.075

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)