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	hartrees
Energy at 0K	-247.860443
Energy at 298.15K	-247.868677
Nuclear repulsion energy	212.014702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	2971	60.64
2	A'	3256	2949	12.97
3	A'	3230	2925	4.24
4	A'	3219	2915	2.22
5	A'	3205	2902	35.75
6	A'	2594	2349	21.28
7	A'	1640	1485	0.59
8	A'	1609	1457	2.71
9	A'	1485	1345	4.77
10	A'	1405	1273	1.32
11	A'	1343	1216	0.22
12	A'	1228	1112	1.85
13	A'	1136	1029	0.86
14	A'	1017	921	0.69
15	A'	970	879	3.54
16	A'	801	725	2.15
17	A'	637	577	1.09
18	A'	573	519	1.30
19	A'	293	265	3.57
20	A'	139	126	3.62
21	A"	3270	2961	16.20
22	A"	3214	2910	57.50
23	A"	1605	1454	0.76
24	A"	1405	1272	0.93
25	A"	1376	1246	0.14
26	A"	1365	1236	0.16
27	A"	1315	1190	0.07
28	A"	1128	1021	0.01
29	A"	1021	925	0.37
30	A"	997	903	1.65
31	A"	848	768	0.90
32	A"	597	540	0.49
33	A"	200	181	6.77

Atom	x (Å)	y (Å)	z (Å)
N1	1.603	2.106	0.000
C2	0.747	1.367	0.000
C3	-0.349	0.395	0.000
C4	-0.857	-1.697	0.000
C5	-0.349	-0.716	1.080
C6	-0.349	-0.716	-1.080
H7	-1.286	0.938	0.000
H8	-1.939	-1.771	0.000
H9	-0.441	-2.696	0.000
H10	0.659	-0.953	1.398
H11	-0.965	-0.548	1.954
H12	0.659	-0.953	-1.398
H13	-0.965	-0.548	-1.954

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1308	2.5952	4.5288	3.5970	3.5970	3.1161	5.2507	5.2182	3.4930	4.1776	3.4930	4.1776
C2	1.1308		1.4645	3.4582	2.5896	2.5896	2.0777	4.1300	4.2326	2.7101	3.2271	2.7101	3.2271
C3	2.5952	1.4645		2.1528	1.5497	1.5497	1.0831	2.6867	3.0921	2.1882	2.2553	2.1882	2.2553
C4	4.5288	3.4582	2.1528		1.5449	1.5449	2.6692	1.0844	1.0821	2.1927	2.2690	2.1927	2.2690
C5	3.5970	2.5896	1.5497	1.5449		2.1603	2.1865	2.1925	2.2568	1.0832	1.0821	2.6861	3.1004
C6	3.5970	2.5896	1.5497	1.5449	2.1603		2.1865	2.1925	2.2568	2.6861	3.1004	1.0832	1.0821
H7	3.1161	2.0777	1.0831	2.6692	2.1865	2.1865		2.7858	3.7303	3.0519	2.4755	3.0519	2.4755
H8	5.2507	4.1300	2.6867	1.0844	2.1925	2.1925	2.7858		1.7607	3.0618	2.5021	3.0618	2.5021
H9	5.2182	4.2326	3.0921	1.0821	2.2568	2.2568	3.7303	1.7607		2.4905	2.9502	2.4905	2.9502
H10	3.4930	2.7101	2.1882	2.1927	1.0832	2.6861	3.0519	3.0618	2.4905		1.7634	2.7968	3.7468
H11	4.1776	3.2271	2.2553	2.2690	1.0821	3.1004	2.4755	2.5021	2.9502	1.7634		3.7468	3.9075
H12	3.4930	2.7101	2.1882	2.1927	2.6861	1.0832	3.0519	3.0618	2.4905	2.7968	3.7468		1.7634
H13	4.1776	3.2271	2.2553	2.2690	3.1004	1.0821	2.4755	2.5021	2.9502	3.7468	3.9075	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.219	C2	C3	C5	118.417
C2	C3	C6	118.417	C2	C3	H7	108.359
C3	C5	C4	88.158	C3	C5	H10	111.190
C3	C5	H11	116.829	C3	C6	C4	88.158
C3	C6	H12	111.190	C3	C6	H13	116.829
C4	C5	H10	111.896	C4	C5	H11	118.408
C4	C6	H12	111.896	C4	C6	H13	118.408
C5	C3	C6	88.373	C5	C3	H7	111.053
C5	C4	C6	88.719	C5	C4	H8	111.803
C5	C4	H9	117.344	C6	C3	H7	111.053
C6	C4	H8	111.803	C6	C4	H9	117.344
H8	C4	H9	108.727	H10	C5	H11	109.054
H12	C6	H13	109.054

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: HF/6-31G(2df,p)

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	-0.234
2	C	0.159
3	C	-0.203
4	C	-0.266
5	C	-0.255
6	C	-0.255
7	H	0.170
8	H	0.139
9	H	0.143
10	H	0.156
11	H	0.146
12	H	0.156
13	H	0.146

	x	y	z	Total
	-3.065	-3.164	0.000	4.405
CHELPG
AIM
ESP

	x	y	z
x	7.655	1.533	0.000
y	1.533	8.381	0.000
z	0.000	0.000	6.902

<r²>	155.747
(<r²>)^1/2	12.480

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)