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	hartrees
Energy at 0K	-249.376208
Energy at 298.15K	-249.384084
Nuclear repulsion energy	210.586914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3043	32.35
2	A'	3131	3021	8.06
3	A'	3085	2977	2.85
4	A'	3080	2973	2.73
5	A'	3073	2966	26.77
6	A'	2358	2276	16.36
7	A'	1484	1432	0.88
8	A'	1454	1403	3.91
9	A'	1346	1299	1.53
10	A'	1269	1225	0.52
11	A'	1228	1185	0.12
12	A'	1115	1076	1.74
13	A'	1091	1053	0.10
14	A'	974	940	0.55
15	A'	899	867	1.30
16	A'	753	726	1.97
17	A'	588	568	1.29
18	A'	531	512	0.67
19	A'	261	252	1.40
20	A'	122	118	2.50
21	A"	3146	3036	11.17
22	A"	3081	2973	41.77
23	A"	1447	1397	2.82
24	A"	1270	1226	1.37
25	A"	1244	1200	0.33
26	A"	1231	1188	0.23
27	A"	1200	1158	0.19
28	A"	1041	1005	0.00
29	A"	961	928	0.00
30	A"	950	916	2.23
31	A"	783	756	0.82
32	A"	543	524	0.03
33	A"	181	174	4.03

Atom	x (Å)	y (Å)	z (Å)
N1	1.616	2.123	0.000
C2	0.732	1.368	0.000
C3	-0.351	0.397	0.000
C4	-0.850	-1.705	0.000
C5	-0.351	-0.721	1.082
C6	-0.351	-0.721	-1.082
H7	-1.309	0.940	0.000
H8	-1.948	-1.788	0.000
H9	-0.423	-2.717	0.000
H10	0.674	-0.951	1.407
H11	-0.977	-0.552	1.970
H12	0.674	-0.951	-1.407
H13	-0.977	-0.552	-1.970

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1631	2.6176	4.5543	3.6240	3.6240	3.1562	5.2921	5.2530	3.5103	4.2144	3.5103	4.2144
C2	1.1631		1.4547	3.4566	2.5902	2.5902	2.0858	4.1407	4.2458	2.7136	3.2382	2.7136	3.2382
C3	2.6176	1.4547		2.1603	1.5560	1.5560	1.1015	2.7065	3.1151	2.2018	2.2740	2.2018	2.2740
C4	4.5543	3.4566	2.1603		1.5458	1.5458	2.6842	1.1008	1.0988	2.2072	2.2860	2.2072	2.2860
C5	3.6240	2.5902	1.5560	1.5458		2.1650	2.2018	2.2048	2.2722	1.0996	1.0989	2.7021	3.1203
C6	3.6240	2.5902	1.5560	1.5458	2.1650		2.2018	2.2048	2.2722	2.7021	3.1203	1.0996	1.0989
H7	3.1562	2.0858	1.1015	2.6842	2.2018	2.2018		2.8017	3.7629	3.0805	2.4927	3.0805	2.4927
H8	5.2921	4.1407	2.7065	1.1008	2.2048	2.2048	2.8017		1.7857	3.0912	2.5203	3.0912	2.5203
H9	5.2530	4.2458	3.1151	1.0988	2.2722	2.2722	3.7629	1.7857		2.5105	2.9795	2.5105	2.9795
H10	3.5103	2.7136	2.2018	2.2072	1.0996	2.7021	3.0805	3.0912	2.5105		1.7895	2.8141	3.7799
H11	4.2144	3.2382	2.2740	2.2860	1.0989	3.1203	2.4927	2.5203	2.9795	1.7895		3.7799	3.9393
H12	3.5103	2.7136	2.2018	2.2072	2.7021	1.0996	3.0805	3.0912	2.5105	2.8141	3.7799		1.7895
H13	4.2144	3.2382	2.2740	2.2860	3.1203	1.0989	2.4927	2.5203	2.9795	3.7799	3.9393	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.595	C2	C3	C5	118.667
C2	C3	C6	118.667	C2	C3	H7	108.578
C3	C5	C4	88.289	C3	C5	H10	110.842
C3	C5	H11	116.802	C3	C6	C4	88.289
C3	C6	H12	110.842	C3	C6	H13	116.802
C4	C5	H10	111.991	C4	C5	H11	118.649
C4	C6	H12	111.991	C4	C6	H13	118.649
C5	C3	C6	88.163	C5	C3	H7	110.732
C5	C4	C6	88.899	C5	C4	H8	111.730
C5	C4	H9	117.448	C6	C3	H7	110.732
C6	C4	H8	111.730	C6	C4	H9	117.448
H8	C4	H9	108.541	H10	C5	H11	108.968
H12	C6	H13	108.968

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/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	-0.142
2	C	-0.012
3	C	-0.137
4	C	-0.080
5	C	0.004
6	C	0.004
7	H	0.065
8	H	0.047
9	H	0.042
10	H	0.055
11	H	0.049
12	H	0.055
13	H	0.049

	x	y	z	Total
	-2.820	-2.947	0.000	4.079
CHELPG
AIM
ESP

	x	y	z
x	8.099	1.751	0.000
y	1.751	8.927	0.000
z	0.000	0.000	7.215

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)