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	hartrees
Energy at 0K	-42.313423
Energy at 298.15K	-42.321152
Nuclear repulsion energy	110.139016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3045	86.02
2	A'	3124	3016	7.06
3	A'	3089	2983	5.69
4	A'	3085	2979	7.60
5	A'	3073	2968	36.94
6	A'	2329	2249	24.16
7	A'	1513	1461	0.73
8	A'	1481	1430	4.02
9	A'	1345	1299	2.63
10	A'	1272	1228	0.48
11	A'	1224	1182	0.12
12	A'	1105	1067	4.02
13	A'	1060	1024	0.13
14	A'	948	916	1.38
15	A'	883	853	3.15
16	A'	737	712	3.17
17	A'	585	565	1.27
18	A'	513	496	1.69
19	A'	249	240	1.09
20	A'	115	111	2.51
21	A"	3141	3034	8.60
22	A"	3080	2975	69.16
23	A"	1478	1427	1.65
24	A"	1271	1227	1.79
25	A"	1249	1206	0.58
26	A"	1230	1188	0.28
27	A"	1202	1160	0.30
28	A"	1031	996	0.01
29	A"	945	912	0.04
30	A"	932	900	4.26
31	A"	772	746	2.03
32	A"	525	507	0.50
33	A"	176	170	3.58

Atom	x (Å)	y (Å)	z (Å)
N1	1.686	2.099	0.000
C2	0.758	1.370	0.000
C3	-0.372	0.416	0.000
C4	-0.869	-1.718	0.000
C5	-0.372	-0.715	1.099
C6	-0.372	-0.715	-1.099
H7	-1.317	0.980	0.000
H8	-1.967	-1.813	0.000
H9	-0.423	-2.723	0.000
H10	0.650	-0.941	1.437
H11	-1.015	-0.543	1.976
H12	0.650	-0.941	-1.437
H13	-1.015	-0.543	-1.976

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1805	2.6592	4.5936	3.6557	3.6557	3.2047	5.3531	5.2635	3.5192	4.2645	3.5192	4.2645
C2	1.1805		1.4791	3.4905	2.6138	2.6138	2.1109	4.1905	4.2603	2.7241	3.2726	2.7241	3.2726
C3	2.6592	1.4791		2.1906	1.5767	1.5767	1.1007	2.7409	3.1394	2.2253	2.2885	2.2253	2.2885
C4	4.5936	3.4905	2.1906		1.5687	1.5687	2.7350	1.1021	1.1003	2.2310	2.3030	2.2310	2.3030
C5	3.6557	2.6138	1.5767	1.5687		2.1980	2.2303	2.2269	2.2900	1.1003	1.1009	2.7439	3.1460
C6	3.6557	2.6138	1.5767	1.5687	2.1980		2.2303	2.2269	2.2900	2.7439	3.1460	1.1003	1.1009
H7	3.2047	2.1109	1.1007	2.7350	2.2303	2.2303		2.8683	3.8101	3.1028	2.5132	3.1028	2.5132
H8	5.3531	4.1905	2.7409	1.1021	2.2269	2.2269	2.8683		1.7930	3.1107	2.5342	3.1107	2.5342
H9	5.2635	4.2603	3.1394	1.1003	2.2900	2.2900	3.8101	1.7930		2.5282	3.0012	2.5282	3.0012
H10	3.5192	2.7241	2.2253	2.2310	1.1003	2.7439	3.1028	3.1107	2.5282		1.7950	2.8746	3.8185
H11	4.2645	3.2726	2.2885	2.3030	1.1009	3.1460	2.5132	2.5342	3.0012	1.7950		3.8185	3.9515
H12	3.5192	2.7241	2.2253	2.2310	2.7439	1.1003	3.1028	3.1107	2.5282	2.8746	3.8185		1.7950
H13	4.2645	3.2726	2.2885	2.3030	3.1460	1.1009	2.5132	2.5342	3.0012	3.8185	3.9515	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.941	C2	C3	C5	117.566
C2	C3	C6	117.566	C2	C3	H7	108.935
C3	C5	C4	88.285	C3	C5	H10	111.216
C3	C5	H11	116.324	C3	C6	C4	88.285
C3	C6	H12	111.216	C3	C6	H13	116.324
C4	C5	H10	112.227	C4	C5	H11	118.183
C4	C6	H12	112.227	C4	C6	H13	118.183
C5	C3	C6	88.380	C5	C3	H7	111.586
C5	C4	C6	88.947	C5	C4	H8	111.785
C5	C4	H9	117.099	C6	C3	H7	111.586
C6	C4	H8	111.785	C6	C4	H9	117.099
H8	C4	H9	108.991	H10	C5	H11	109.275
H12	C6	H13	109.275

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/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	0.376
2	C	-0.615
3	C	-0.039
4	C	-0.208
5	C	-0.421
6	C	-0.421
7	H	0.232
8	H	0.134
9	H	0.205
10	H	0.184
11	H	0.194
12	H	0.184
13	H	0.194

	x	y	z	Total
	-3.132	-3.082	0.000	4.395
CHELPG
AIM
ESP

	x	y	z
x	7.943	2.064	0.000
y	2.064	9.084	0.000
z	0.000	0.000	7.293

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)