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	hartrees
Energy at 0K	-42.256865
Energy at 298.15K	-42.264712
Nuclear repulsion energy	109.903545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3038	86.66
2	A'	3087	3008	11.20
3	A'	3044	2966	4.85
4	A'	3042	2965	10.67
5	A'	3026	2949	42.38
6	A'	2220	2163	17.18
7	A'	1526	1487	0.95
8	A'	1507	1469	3.93
9	A'	1355	1320	1.44
10	A'	1287	1254	0.66
11	A'	1234	1203	0.34
12	A'	1135	1106	2.86
13	A'	1061	1034	0.19
14	A'	945	921	1.52
15	A'	879	857	2.59
16	A'	754	735	3.33
17	A'	604	588	0.43
18	A'	514	501	2.55
19	A'	249	242	0.91
20	A'	112	109	2.46
21	A"	3105	3026	13.90
22	A"	3035	2958	78.74
23	A"	1502	1463	5.29
24	A"	1285	1252	2.14
25	A"	1272	1239	0.10
26	A"	1245	1213	0.93
27	A"	1213	1182	0.20
28	A"	1035	1008	0.01
29	A"	954	930	0.05
30	A"	936	912	5.07
31	A"	801	780	0.47
32	A"	525	512	0.63
33	A"	178	174	3.39

Atom	x (Å)	y (Å)	z (Å)
N1	1.650	2.139	0.000
C2	0.736	1.385	0.000
C3	-0.375	0.415	0.000
C4	-0.813	-1.749	0.000
C5	-0.375	-0.720	1.107
C6	-0.375	-0.720	-1.107
H7	-1.325	0.963	0.000
H8	-1.895	-1.928	0.000
H9	-0.298	-2.715	0.000
H10	0.634	-0.916	1.486
H11	-1.050	-0.561	1.953
H12	0.634	-0.916	-1.486
H13	-1.050	-0.561	-1.953

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1848	2.6594	4.6022	3.6738	3.6738	3.1987	5.3950	5.2306	3.5459	4.2896	3.5459	4.2896
C2	1.1848		1.4749	3.4959	2.6248	2.6248	2.1034	4.2307	4.2290	2.7413	3.2858	2.7413	3.2858
C3	2.6594	1.4749		2.2076	1.5850	1.5850	1.0970	2.7927	3.1310	2.2354	2.2859	2.2354	2.2859
C4	4.6022	3.4959	2.2076		1.5734	1.5734	2.7602	1.0968	1.0948	2.2351	2.2984	2.2351	2.2984
C5	3.6738	2.6248	1.5850	1.5734		2.2134	2.2272	2.2350	2.2831	1.0954	1.0948	2.7891	3.1378
C6	3.6738	2.6248	1.5850	1.5734	2.2134		2.2272	2.2350	2.2831	2.7891	3.1378	1.0954	1.0948
H7	3.1987	2.1034	1.0970	2.7602	2.2272	2.2272		2.9470	3.8192	3.0947	2.4931	3.0947	2.4931
H8	5.3950	4.2307	2.7927	1.0968	2.2350	2.2350	2.9470		1.7801	3.1029	2.5291	3.1029	2.5291
H9	5.2306	4.2290	3.1310	1.0948	2.2831	2.2831	3.8192	1.7801		2.5131	3.0035	2.5131	3.0035
H10	3.5459	2.7413	2.2354	2.2351	1.0954	2.7891	3.0947	3.1029	2.5131		1.7837	2.9725	3.8463
H11	4.2896	3.2858	2.2859	2.2984	1.0948	3.1378	2.4931	2.5291	3.0035	1.7837		3.8463	3.9067
H12	3.5459	2.7413	2.2354	2.2351	2.7891	1.0954	3.0947	3.1029	2.5131	2.9725	3.8463		1.7837
H13	4.2896	3.2858	2.2859	2.2984	3.1378	1.0948	2.4931	2.5291	3.0035	3.8463	3.9067	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.346	C2	C3	C5	118.101
C2	C3	C6	118.101	C2	C3	H7	108.848
C3	C5	C4	88.686	C3	C5	H10	111.722
C3	C5	H11	115.870	C3	C6	C4	88.686
C3	C6	H12	111.722	C3	C6	H13	115.870
C4	C5	H10	112.516	C4	C5	H11	117.822
C4	C6	H12	112.516	C4	C6	H13	117.822
C5	C3	C6	88.574	C5	C3	H7	110.976
C5	C4	C6	89.396	C5	C4	H8	112.425
C5	C4	H9	116.519	C6	C3	H7	110.976
C6	C4	H8	112.425	C6	C4	H9	116.519
H8	C4	H9	108.630	H10	C5	H11	109.051
H12	C6	H13	109.051

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/CEP-121G

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	0.246
2	C	-0.525
3	C	0.136
4	C	-0.205
5	C	-0.379
6	C	-0.379
7	H	0.187
8	H	0.137
9	H	0.148
10	H	0.165
11	H	0.152
12	H	0.165
13	H	0.152

	x	y	z	Total
	-3.089	-3.130	0.000	4.397
CHELPG
AIM
ESP

	x	y	z
x	8.552	1.917	0.000
y	1.917	9.349	0.000
z	0.000	0.000	7.537

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)