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	hartrees
Energy at 0K	-249.372887
Energy at 298.15K	-249.380649
HF Energy	-249.372887
Nuclear repulsion energy	210.476852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3047	49.44
2	A'	3066	3022	12.56
3	A'	3028	2985	1.87
4	A'	3019	2975	4.29
5	A'	3015	2972	35.13
6	A'	2272	2239	18.13
7	A'	1485	1463	0.99
8	A'	1463	1442	3.21
9	A'	1329	1310	1.54
10	A'	1252	1234	1.00
11	A'	1213	1196	0.10
12	A'	1105	1089	1.65
13	A'	1044	1029	0.08
14	A'	934	920	0.85
15	A'	877	865	1.28
16	A'	738	727	1.60
17	A'	582	573	0.75
18	A'	520	513	0.75
19	A'	252	248	1.27
20	A'	115	114	2.77
21	A"	3083	3039	14.87
22	A"	3025	2981	57.35
23	A"	1455	1434	2.08
24	A"	1251	1233	2.51
25	A"	1234	1216	0.18
26	A"	1213	1196	0.61
27	A"	1183	1166	0.55
28	A"	1006	992	0.09
29	A"	924	911	0.48
30	A"	915	902	1.71
31	A"	779	767	0.67
32	A"	530	522	0.03
33	A"	172	170	4.19

Atom	x (Å)	y (Å)	z (Å)
N1	1.632	2.102	0.000
C2	0.732	1.366	0.000
C3	-0.357	0.409	0.000
C4	-0.847	-1.708	0.000
C5	-0.357	-0.716	1.088
C6	-0.357	-0.716	-1.088
H7	-1.311	0.947	0.000
H8	-1.938	-1.802	0.000
H9	-0.406	-2.707	0.000
H10	0.662	-0.937	1.417
H11	-0.990	-0.546	1.963
H12	0.662	-0.937	-1.417
H13	-0.990	-0.546	-1.963

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1621	2.6114	4.5452	3.6163	3.6163	3.1612	5.2904	5.2229	3.4907	4.2120	3.4907	4.2120
C2	1.1621		1.4497	3.4559	2.5892	2.5892	2.0858	4.1438	4.2292	2.7052	3.2368	2.7052	3.2368
C3	2.6114	1.4497		2.1729	1.5652	1.5652	1.0958	2.7189	3.1168	2.2043	2.2730	2.2043	2.2730
C4	4.5452	3.4559	2.1729		1.5523	1.5523	2.6954	1.0949	1.0929	2.2091	2.2850	2.2091	2.2850
C5	3.6163	2.5892	1.5652	1.5523		2.1770	2.2049	2.2061	2.2702	1.0934	1.0929	2.7137	3.1208
C6	3.6163	2.5892	1.5652	1.5523	2.1770		2.2049	2.2061	2.2702	2.7137	3.1208	1.0934	1.0929
H7	3.1612	2.0858	1.0958	2.6954	2.2049	2.2049		2.8206	3.7653	3.0749	2.4873	3.0749	2.4873
H8	5.2904	4.1438	2.7189	1.0949	2.2061	2.2061	2.8206		1.7798	3.0853	2.5156	3.0853	2.5156
H9	5.2229	4.2292	3.1168	1.0929	2.2702	2.2702	3.7653	1.7798		2.5061	2.9772	2.5061	2.9772
H10	3.4907	2.7052	2.2043	2.2091	1.0934	2.7137	3.0749	3.0853	2.5061		1.7839	2.8337	3.7823
H11	4.2120	3.2368	2.2730	2.2850	1.0929	3.1208	2.4873	2.5156	2.9772	1.7839		3.7823	3.9254
H12	3.4907	2.7052	2.2043	2.2091	2.7137	1.0934	3.0749	3.0853	2.5061	2.8337	3.7823		1.7839
H13	4.2120	3.2368	2.2730	2.2850	3.1208	1.0929	2.4873	2.5156	2.9772	3.7823	3.9254	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.988	C2	C3	C5	118.316
C2	C3	C6	118.316	C2	C3	H7	109.267
C3	C5	C4	88.373	C3	C5	H10	110.767
C3	C5	H11	116.423	C3	C6	C4	88.373
C3	C6	H12	110.767	C3	C6	H13	116.423
C4	C5	H10	112.060	C4	C5	H11	118.465
C4	C6	H12	112.060	C4	C6	H13	118.465
C5	C3	C6	88.121	C5	C3	H7	110.675
C5	C4	C6	89.046	C5	C4	H8	111.731
C5	C4	H9	117.174	C6	C3	H7	110.675
C6	C4	H8	111.731	C6	C4	H9	117.174
H8	C4	H9	108.881	H10	C5	H11	109.362
H12	C6	H13	109.362

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B97D3/TZVP

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	-0.086
2	C	-0.073
3	C	-0.000
4	C	-0.154
5	C	-0.314
6	C	-0.314
7	H	0.159
8	H	0.105
9	H	0.135
10	H	0.132
11	H	0.139
12	H	0.132
13	H	0.139

	x	y	z	Total
	-3.019	-3.081	0.000	4.313
CHELPG
AIM
ESP

	x	y	z
x	8.938	2.081	0.000
y	2.081	9.912	0.000
z	0.000	0.000	7.975

<r²>	168.190
(<r²>)^1/2	12.969

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)