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	hartrees
Energy at 0K	-249.350733
Energy at 298.15K	-249.358444
Nuclear repulsion energy	208.959838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3046	45.24
2	A'	3038	3022	9.78
3	A'	3003	2986	1.17
4	A'	2991	2975	30.44
5	A'	2986	2970	5.15
6	A'	2249	2237	12.67
7	A'	1467	1459	0.85
8	A'	1450	1442	2.02
9	A'	1309	1302	1.99
10	A'	1241	1234	1.12
11	A'	1200	1194	0.17
12	A'	1092	1086	1.50
13	A'	1034	1028	0.09
14	A'	925	920	0.37
15	A'	865	860	1.09
16	A'	727	723	1.26
17	A'	578	575	0.90
18	A'	513	510	0.47
19	A'	253	252	1.88
20	A'	117	117	2.51
21	A"	3054	3037	10.68
22	A"	2999	2983	51.22
23	A"	1441	1433	0.55
24	A"	1239	1233	0.39
25	A"	1221	1215	0.07
26	A"	1204	1197	0.06
27	A"	1171	1165	0.21
28	A"	988	983	0.18
29	A"	909	904	0.22
30	A"	904	899	0.99
31	A"	766	762	0.72
32	A"	525	522	0.01
33	A"	177	176	4.41

Atom	x (Å)	y (Å)	z (Å)
N1	1.621	2.139	0.000
C2	0.731	1.380	0.000
C3	-0.356	0.409	0.000
C4	-0.837	-1.730	0.000
C5	-0.356	-0.725	1.098
C6	-0.356	-0.725	-1.098
H7	-1.318	0.944	0.000
H8	-1.931	-1.845	0.000
H9	-0.381	-2.728	0.000
H10	0.666	-0.941	1.440
H11	-0.999	-0.559	1.972
H12	0.666	-0.941	-1.440
H13	-0.999	-0.559	-1.972

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1694	2.6263	4.5832	3.6485	3.6485	3.1723	5.3370	5.2622	3.5313	4.2457	3.5313	4.2457
C2	1.1694		1.4571	3.4828	2.6109	2.6109	2.0946	4.1816	4.2559	2.7323	3.2617	2.7323	3.2617
C3	2.6263	1.4571		2.1924	1.5783	1.5783	1.1009	2.7499	3.1374	2.2225	2.2888	2.2225	2.2888
C4	4.5832	3.4828	2.1924		1.5639	1.5639	2.7167	1.1001	1.0979	2.2256	2.2990	2.2256	2.2990
C5	3.6485	2.6109	1.5783	1.5639		2.1951	2.2173	2.2227	2.2843	1.0987	1.0980	2.7437	3.1405
C6	3.6485	2.6109	1.5783	1.5639	2.1951		2.2173	2.2227	2.2843	2.7437	3.1405	1.0987	1.0980
H7	3.1723	2.0946	1.1009	2.7167	2.2173	2.2173		2.8553	3.7900	3.0923	2.4997	3.0923	2.4997
H8	5.3370	4.1816	2.7499	1.1001	2.2227	2.2227	2.8553		1.7848	3.1038	2.5320	3.1038	2.5320
H9	5.2622	4.2559	3.1374	1.0979	2.2843	2.2843	3.7900	1.7848		2.5221	2.9962	2.5221	2.9962
H10	3.5313	2.7323	2.2225	2.2256	1.0987	2.7437	3.0923	3.1038	2.5221		1.7889	2.8795	3.8152
H11	4.2457	3.2617	2.2888	2.2990	1.0980	3.1405	2.4997	2.5320	2.9962	1.7889		3.8152	3.9437
H12	3.5313	2.7323	2.2225	2.2256	2.7437	1.0987	3.0923	3.1038	2.5221	2.8795	3.8152		1.7889
H13	4.2457	3.2617	2.2888	2.2990	3.1405	1.0980	2.4997	2.5320	2.9962	3.8152	3.9437	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.645	C2	C3	C5	118.611
C2	C3	C6	118.611	C2	C3	H7	109.141
C3	C5	C4	88.488	C3	C5	H10	110.974
C3	C5	H11	116.416	C3	C6	C4	88.488
C3	C6	H12	110.974	C3	C6	H13	116.416
C4	C5	H10	112.232	C4	C5	H11	118.412
C4	C6	H12	112.232	C4	C6	H13	118.412
C5	C3	C6	88.121	C5	C3	H7	110.436
C5	C4	C6	89.142	C5	C4	H8	111.915
C5	C4	H9	117.141	C6	C3	H7	110.436
C6	C4	H8	111.915	C6	C4	H9	117.141
H8	C4	H9	108.586	H10	C5	H11	109.046
H12	C6	H13	109.046

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: BLYP/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	-0.346
2	C	0.281
3	C	-0.086
4	C	-0.181
5	C	-0.189
6	C	-0.189
7	H	0.101
8	H	0.095
9	H	0.095
10	H	0.110
11	H	0.099
12	H	0.110
13	H	0.099

	x	y	z	Total
	-2.846	-2.970	0.000	4.114
CHELPG
AIM
ESP

	x	y	z
x	8.294	1.880	0.000
y	1.880	9.261	0.000
z	0.000	0.000	7.333

<r²>	160.454
(<r²>)^1/2	12.667

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

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

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)