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	hartrees
Energy at 0K	-249.455589
Energy at 298.15K	-249.463450
Nuclear repulsion energy	210.277023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3026	47.16
2	A'	3128	3004	10.21
3	A'	3092	2969	1.48
4	A'	3081	2959	18.16
5	A'	3079	2957	16.18
6	A'	2358	2264	14.45
7	A'	1540	1479	0.67
8	A'	1516	1456	2.96
9	A'	1376	1321	2.03
10	A'	1297	1245	0.54
11	A'	1250	1201	0.19
12	A'	1140	1095	2.27
13	A'	1077	1034	0.02
14	A'	964	925	0.54
15	A'	901	865	1.79
16	A'	759	728	1.55
17	A'	596	572	0.98
18	A'	530	509	0.69
19	A'	263	252	1.92
20	A'	124	119	2.80
21	A"	3143	3018	12.68
22	A"	3088	2965	48.05
23	A"	1509	1450	1.25
24	A"	1296	1245	1.18
25	A"	1273	1222	0.18
26	A"	1258	1208	0.17
27	A"	1221	1173	0.32
28	A"	1039	998	0.09
29	A"	955	917	0.27
30	A"	945	908	1.63
31	A"	799	767	0.98
32	A"	540	519	0.02
33	A"	181	174	4.78

Atom	x (Å)	y (Å)	z (Å)
N1	1.620	2.124	0.000
C2	0.735	1.372	0.000
C3	-0.353	0.401	0.000
C4	-0.848	-1.711	0.000
C5	-0.353	-0.722	1.087
C6	-0.353	-0.722	-1.087
H7	-1.309	0.938	0.000
H8	-1.939	-1.805	0.000
H9	-0.412	-2.714	0.000
H10	0.664	-0.949	1.418
H11	-0.984	-0.553	1.964
H12	0.664	-0.949	-1.418
H13	-0.984	-0.553	-1.964

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1620	2.6198	4.5614	3.6299	3.6299	3.1603	5.3019	5.2474	3.5166	4.2200	3.5166	4.2200
C2	1.1620		1.4580	3.4660	2.5979	2.5979	2.0890	4.1526	4.2436	2.7203	3.2432	2.7203	3.2432
C3	2.6198	1.4580		2.1700	1.5631	1.5631	1.0954	2.7173	3.1157	2.2063	2.2732	2.2063	2.2732
C4	4.5614	3.4660	2.1700		1.5514	1.5514	2.6886	1.0948	1.0932	2.2089	2.2844	2.2089	2.2844
C5	3.6299	2.5979	1.5631	1.5514		2.1744	2.2016	2.2070	2.2702	1.0936	1.0933	2.7131	3.1205
C6	3.6299	2.5979	1.5631	1.5514	2.1744		2.2016	2.2070	2.2702	2.7131	3.1205	1.0936	1.0933
H7	3.1603	2.0890	1.0954	2.6886	2.2016	2.2016		2.8142	3.7597	3.0755	2.4872	3.0755	2.4872
H8	5.3019	4.1526	2.7173	1.0948	2.2070	2.2070	2.8142		1.7770	3.0856	2.5177	3.0856	2.5177
H9	5.2474	4.2436	3.1157	1.0932	2.2702	2.2702	3.7597	1.7770		2.5067	2.9754	2.5067	2.9754
H10	3.5166	2.7203	2.2063	2.2089	1.0936	2.7131	3.0755	3.0856	2.5067		1.7807	2.8354	3.7829
H11	4.2200	3.2432	2.2732	2.2844	1.0933	3.1205	2.4872	2.5177	2.9754	1.7807		3.7829	3.9287
H12	3.5166	2.7203	2.2063	2.2089	2.7131	1.0936	3.0755	3.0856	2.5067	2.8354	3.7829		1.7807
H13	4.2200	3.2432	2.2732	2.2844	3.1205	1.0933	2.4872	2.5177	2.9754	3.7829	3.9287	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.603	C2	C3	C5	118.573
C2	C3	C6	118.573	C2	C3	H7	108.966
C3	C5	C4	88.335	C3	C5	H10	111.060
C3	C5	H11	116.575	C3	C6	C4	88.335
C3	C6	H12	111.060	C3	C6	H13	116.575
C4	C5	H10	112.101	C4	C5	H11	118.458
C4	C6	H12	112.101	C4	C6	H13	118.458
C5	C3	C6	88.142	C5	C3	H7	110.586
C5	C4	C6	88.983	C5	C4	H8	111.875
C5	C4	H9	117.232	C6	C3	H7	110.586
C6	C4	H8	111.875	C6	C4	H9	117.232
H8	C4	H9	108.612	H10	C5	H11	109.028
H12	C6	H13	109.028

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/6-31G*

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	-0.473
2	C	0.340
3	C	-0.174
4	C	-0.282
5	C	-0.272
6	C	-0.272
7	H	0.183
8	H	0.150
9	H	0.153
10	H	0.165
11	H	0.158
12	H	0.165
13	H	0.158

	x	y	z	Total
	-2.899	-3.001	0.000	4.173
CHELPG
AIM
ESP

	x	y	z
x	7.864	1.788	0.000
y	1.788	8.554	0.000
z	0.000	0.000	6.770

<r²>	158.120
(<r²>)^1/2	12.575

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)