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	hartrees
Energy at 0K	-249.376089
Energy at 298.15K	-249.383845
HF Energy	-249.376089
Nuclear repulsion energy	210.661889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3045	50.19
2	A'	3063	3020	12.42
3	A'	3026	2984	1.59
4	A'	3015	2973	8.38
5	A'	3013	2971	31.19
6	A'	2266	2234	16.70
7	A'	1481	1460	1.00
8	A'	1461	1440	3.07
9	A'	1326	1307	1.36
10	A'	1250	1233	0.77
11	A'	1212	1195	0.10
12	A'	1103	1088	1.45
13	A'	1046	1031	0.07
14	A'	935	922	0.68
15	A'	877	864	1.07
16	A'	737	726	1.31
17	A'	579	571	0.80
18	A'	519	512	0.53
19	A'	251	247	1.52
20	A'	115	113	2.73
21	A"	3080	3037	14.48
22	A"	3023	2981	57.54
23	A"	1452	1432	1.72
24	A"	1249	1232	1.76
25	A"	1233	1215	0.10
26	A"	1212	1195	0.39
27	A"	1182	1165	0.38
28	A"	1003	989	0.09
29	A"	924	911	0.26
30	A"	916	903	1.58
31	A"	775	764	0.76
32	A"	527	519	0.01
33	A"	170	168	4.32

Atom	x (Å)	y (Å)	z (Å)
N1	1.628	2.104	0.000
C2	0.731	1.367	0.000
C3	-0.355	0.407	0.000
C4	-0.850	-1.706	0.000
C5	-0.355	-0.717	1.087
C6	-0.355	-0.717	-1.087
H7	-1.309	0.943	0.000
H8	-1.940	-1.794	0.000
H9	-0.415	-2.707	0.000
H10	0.664	-0.941	1.411
H11	-0.983	-0.547	1.963
H12	0.664	-0.941	-1.411
H13	-0.983	-0.547	-1.963

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1610	2.6100	4.5450	3.6153	3.6153	3.1587	5.2851	5.2270	3.4919	4.2074	3.4919	4.2074
C2	1.1610		1.4494	3.4556	2.5888	2.5888	2.0842	4.1389	4.2320	2.7059	3.2336	2.7059	3.2336
C3	2.6100	1.4494		2.1699	1.5633	1.5633	1.0946	2.7130	3.1145	2.2014	2.2712	2.2014	2.2712
C4	4.5450	3.4556	2.1699		1.5505	1.5505	2.6878	1.0937	1.0917	2.2067	2.2830	2.2067	2.2830
C5	3.6153	2.5888	1.5633	1.5505		2.1734	2.2015	2.2037	2.2682	1.0922	1.0916	2.7069	3.1183
C6	3.6153	2.5888	1.5633	1.5505	2.1734		2.2015	2.2037	2.2682	2.7069	3.1183	1.0922	1.0916
H7	3.1587	2.0842	1.0946	2.6878	2.2015	2.2015		2.8088	3.7574	3.0713	2.4857	3.0713	2.4857
H8	5.2851	4.1389	2.7130	1.0937	2.2037	2.2037	2.8088		1.7772	3.0826	2.5147	3.0826	2.5147
H9	5.2270	4.2320	3.1145	1.0917	2.2682	2.2682	3.7574	1.7772		2.5051	2.9731	2.5051	2.9731
H10	3.4919	2.7059	2.2014	2.2067	1.0922	2.7069	3.0713	3.0826	2.5051		1.7812	2.8226	3.7753
H11	4.2074	3.2336	2.2712	2.2830	1.0916	3.1183	2.4857	2.5147	2.9731	1.7812		3.7753	3.9257
H12	3.4919	2.7059	2.2014	2.2067	2.7069	1.0922	3.0713	3.0826	2.5051	2.8226	3.7753		1.7812
H13	4.2074	3.2336	2.2712	2.2830	3.1183	1.0916	2.4857	2.5147	2.9731	3.7753	3.9257	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	175.772	C2	C3	C5	118.606
C2	C3	C6	118.606	C2	C3	H7	109.078
C3	C5	C4	88.336	C3	C5	H10	110.526
C3	C5	H11	116.865	C3	C6	C4	88.336
C3	C6	H12	110.526	C3	C6	H13	116.865
C4	C5	H10	111.730	C4	C5	H11	118.850
C4	C6	H12	111.730	C4	C6	H13	118.850
C5	C3	C6	88.212	C5	C3	H7	110.441
C5	C4	C6	88.894	C5	C4	H8	111.476
C5	C4	H9	117.575	C6	C3	H7	110.441
C6	C4	H8	111.476	C6	C4	H9	117.575
H8	C4	H9	108.725	H10	C5	H11	109.152
H12	C6	H13	109.152

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B97D3/cc-pVTZ

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	-0.077
2	C	-0.106
3	C	-0.014
4	C	-0.130
5	C	-0.126
6	C	-0.126
7	H	0.095
8	H	0.071
9	H	0.081
10	H	0.082
11	H	0.085
12	H	0.082
13	H	0.085

	x	y	z	Total
	-2.965	-3.029	0.000	4.239
CHELPG
AIM
ESP

	x	y	z
x	8.882	1.957	0.000
y	1.957	9.950	0.000
z	0.000	0.000	8.087

<r²>	167.914
(<r²>)^1/2	12.958

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)