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	hartrees
Energy at 0K	-248.093136
Energy at 298.15K	-248.101093
Nuclear repulsion energy	209.436862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3066	29.85
2	A'	3152	3041	5.47
3	A'	3110	3001	1.71
4	A'	3103	2994	2.34
5	A'	3099	2991	21.95
6	A'	2341	2259	8.84
7	A'	1551	1497	0.88
8	A'	1534	1480	4.53
9	A'	1373	1325	0.11
10	A'	1297	1252	3.99
11	A'	1253	1209	0.21
12	A'	1138	1098	2.66
13	A'	1059	1022	0.14
14	A'	937	904	0.68
15	A'	888	857	2.41
16	A'	751	724	2.37
17	A'	621	599	1.38
18	A'	554	535	1.38
19	A'	273	264	1.08
20	A'	106	102	1.94
21	A"	3168	3057	6.94
22	A"	3105	2996	35.20
23	A"	1527	1474	5.39
24	A"	1302	1256	3.80
25	A"	1289	1243	0.01
26	A"	1257	1213	1.25
27	A"	1222	1179	1.44
28	A"	1052	1015	0.60
29	A"	936	903	0.56
30	A"	912	880	1.70
31	A"	797	769	1.11
32	A"	591	570	0.15
33	A"	205	198	2.81

Atom	x (Å)	y (Å)	z (Å)
N1	1.657	2.072	0.000
C2	0.739	1.355	0.000
C3	-0.376	0.436	0.000
C4	-0.819	-1.728	0.000
C5	-0.376	-0.701	1.106
C6	-0.376	-0.701	-1.106
H7	-1.326	0.978	0.000
H8	-1.901	-1.877	0.000
H9	-0.308	-2.692	0.000
H10	0.639	-0.894	1.457
H11	-1.050	-0.545	1.948
H12	0.639	-0.894	-1.457
H13	-1.050	-0.545	-1.948

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1651	2.6100	4.5357	3.6118	3.6118	3.1776	5.3159	5.1533	3.4581	4.2394	3.4581	4.2394
C2	1.1651		1.4450	3.4540	2.5866	2.5866	2.0993	4.1732	4.1796	2.6814	3.2564	2.6814	3.2564
C3	2.6100	1.4450		2.2087	1.5854	1.5854	1.0938	2.7705	3.1281	2.2185	2.2829	2.2185	2.2829
C4	4.5357	3.4540	2.2087		1.5728	1.5728	2.7532	1.0926	1.0903	2.2231	2.2914	2.2231	2.2914
C5	3.6118	2.5866	1.5854	1.5728		2.2110	2.2231	2.2208	2.2783	1.0916	1.0903	2.7628	3.1313
C6	3.6118	2.5866	1.5854	1.5728	2.2110		2.2231	2.2208	2.2783	2.7628	3.1313	1.0916	1.0903
H7	3.1776	2.0993	1.0938	2.7532	2.2231	2.2231		2.9125	3.8080	3.0805	2.4882	3.0805	2.4882
H8	5.3159	4.1732	2.7705	1.0926	2.2208	2.2208	2.9125		1.7888	3.0887	2.5093	3.0887	2.5093
H9	5.1533	4.1796	3.1281	1.0903	2.2783	2.2783	3.8080	1.7888		2.4999	2.9926	2.4999	2.9926
H10	3.4581	2.6814	2.2185	2.2231	1.0916	2.7628	3.0805	3.0887	2.4999		1.7935	2.9133	3.8170
H11	4.2394	3.2564	2.2829	2.2914	1.0903	3.1313	2.4882	2.5093	2.9926	1.7935		3.8170	3.8969
H12	3.4581	2.6814	2.2185	2.2231	2.7628	1.0916	3.0805	3.0887	2.4999	2.9133	3.8170		1.7935
H13	4.2394	3.2564	2.2829	2.2914	3.1313	1.0903	2.4882	2.5093	2.9926	3.8170	3.8969	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.525	C2	C3	C5	117.118
C2	C3	C6	117.118	C2	C3	H7	110.799
C3	C5	C4	88.747	C3	C5	H10	110.579
C3	C5	H11	115.885	C3	C6	C4	88.747
C3	C6	H12	110.579	C3	C6	H13	115.885
C4	C5	H10	111.832	C4	C5	H11	117.580
C4	C6	H12	111.832	C4	C6	H13	117.580
C5	C3	C6	88.422	C5	C3	H7	110.810
C5	C4	C6	89.319	C5	C4	H8	111.587
C5	C4	H9	116.459	C6	C3	H7	110.810
C6	C4	H8	111.587	C6	C4	H9	116.459
H8	C4	H9	110.068	H10	C5	H11	110.574
H12	C6	H13	110.574

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/3-21G

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	-0.486
2	C	0.349
3	C	-0.296
4	C	-0.385
5	C	-0.340
6	C	-0.340
7	H	0.247
8	H	0.205
9	H	0.200
10	H	0.220
11	H	0.204
12	H	0.220
13	H	0.204

	x	y	z	Total
	-2.788	-2.738	0.000	3.908
CHELPG
AIM
ESP

	x	y	z
x	7.422	1.664	0.000
y	1.664	7.904	0.000
z	0.000	0.000	6.315

<r²>	168.303
(<r²>)^1/2	12.973

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)