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	hartrees
Energy at 0K	-248.046297
Energy at 298.15K	-248.054067
Nuclear repulsion energy	211.436473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3049	15.63
2	A'	3066	3033	7.08
3	A'	3010	2977	2.42
4	A'	3002	2969	18.49
5	A'	2995	2962	0.87
6	A'	2312	2286	17.07
7	A'	1415	1400	1.64
8	A'	1383	1368	7.26
9	A'	1296	1282	0.57
10	A'	1214	1201	1.55
11	A'	1183	1170	0.58
12	A'	1094	1082	0.93
13	A'	1068	1056	1.53
14	A'	971	960	1.06
15	A'	888	878	1.11
16	A'	736	728	1.78
17	A'	565	559	1.95
18	A'	526	520	0.60
19	A'	262	259	0.85
20	A'	128	127	2.61
21	A"	3077	3044	11.94
22	A"	3008	2974	24.68
23	A"	1372	1357	6.31
24	A"	1216	1202	3.07
25	A"	1188	1175	0.47
26	A"	1170	1158	0.27
27	A"	1152	1139	0.38
28	A"	1022	1011	0.00
29	A"	946	936	0.74
30	A"	922	912	2.21
31	A"	755	747	1.37
32	A"	533	527	0.08
33	A"	172	170	3.58

Atom	x (Å)	y (Å)	z (Å)
N1	1.625	2.107	0.000
C2	0.731	1.354	0.000
C3	-0.341	0.393	0.000
C4	-0.888	-1.675	0.000
C5	-0.341	-0.722	1.071
C6	-0.341	-0.722	-1.071
H7	-1.315	0.929	0.000
H8	-1.998	-1.682	0.000
H9	-0.528	-2.722	0.000
H10	0.702	-0.977	1.349
H11	-0.929	-0.545	1.992
H12	0.702	-0.977	-1.349
H13	-0.929	-0.545	-1.992

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1690	2.6082	4.5405	3.6071	3.6071	3.1674	5.2423	5.2871	3.4904	4.1860	3.4904	4.1860
C2	1.1690		1.4396	3.4345	2.5698	2.5698	2.0894	4.0822	4.2662	2.6939	3.2140	2.6939	3.2140
C3	2.6082	1.4396		2.1390	1.5455	1.5455	1.1118	2.6555	3.1205	2.1875	2.2792	2.1875	2.2792
C4	4.5405	3.4345	2.1390		1.5343	1.5343	2.6386	1.1100	1.1070	2.1990	2.2909	2.1990	2.2909
C5	3.6071	2.5698	1.5455	1.5343		2.1412	2.1953	2.1942	2.2765	1.1092	1.1073	2.6475	3.1239
C6	3.6071	2.5698	1.5455	1.5343	2.1412		2.1953	2.1942	2.2765	2.6475	3.1239	1.1092	1.1073
H7	3.1674	2.0894	1.1118	2.6386	2.1953	2.1953		2.6988	3.7346	3.0857	2.5083	3.0857	2.5083
H8	5.2423	4.0822	2.6555	1.1100	2.1942	2.1942	2.6988		1.8003	3.0995	2.5311	3.0995	2.5311
H9	5.2871	4.2662	3.1205	1.1070	2.2765	2.2765	3.7346	1.8003		2.5257	2.9780	2.5257	2.9780
H10	3.4904	2.6939	2.1875	2.1990	1.1092	2.6475	3.0857	3.0995	2.5257		1.8050	2.6990	3.7434
H11	4.1860	3.2140	2.2792	2.2909	1.1073	3.1239	2.5083	2.5311	2.9780	1.8050		3.7434	3.9848
H12	3.4904	2.6939	2.1875	2.1990	2.6475	1.1092	3.0857	3.0995	2.5257	2.6990	3.7434		1.8050
H13	4.1860	3.2140	2.2792	2.2909	3.1239	1.1073	2.5083	2.5311	2.9780	3.7434	3.9848	1.8050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.166	C2	C3	C5	118.791
C2	C3	C6	118.791	C2	C3	H7	109.282
C3	C5	C4	87.977	C3	C5	H10	109.889
C3	C5	H11	117.491	C3	C6	C4	87.977
C3	C6	H12	109.889	C3	C6	H13	117.491
C4	C5	H10	111.567	C4	C5	H11	119.393
C4	C6	H12	111.567	C4	C6	H13	119.393
C5	C3	C6	87.694	C5	C3	H7	110.344
C5	C4	C6	88.497	C5	C4	H8	111.133
C5	C4	H9	118.149	C6	C3	H7	110.344
C6	C4	H8	111.133	C6	C4	H9	118.149
H8	C4	H9	108.587	H10	C5	H11	109.043
H12	C6	H13	109.043

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: LSDA/cc-pVDZ

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	-0.073
2	C	-0.079
3	C	-0.137
4	C	-0.115
5	C	-0.050
6	C	-0.050
7	H	0.084
8	H	0.067
9	H	0.063
10	H	0.075
11	H	0.070
12	H	0.075
13	H	0.070

	x	y	z	Total
	-2.792	-2.882	0.000	4.013
CHELPG
AIM
ESP

	x	y	z
x	8.430	1.793	0.000
y	1.793	9.140	0.000
z	0.000	0.000	7.382

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)