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	hartrees
Energy at 0K	-248.138024
Energy at 298.15K	-248.145832
Nuclear repulsion energy	212.692978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3040	15.58
2	A'	3057	3024	7.95
3	A'	3007	2974	3.35
4	A'	2997	2964	16.38
5	A'	2987	2955	0.63
6	A'	2309	2284	20.95
7	A'	1436	1420	2.03
8	A'	1411	1396	7.98
9	A'	1305	1291	0.44
10	A'	1224	1210	3.63
11	A'	1195	1182	0.69
12	A'	1094	1082	1.65
13	A'	1076	1065	0.65
14	A'	967	957	1.67
15	A'	893	883	1.32
16	A'	740	732	1.34
17	A'	565	559	1.63
18	A'	529	523	0.43
19	A'	265	262	1.16
20	A'	131	129	3.27
21	A"	3068	3034	13.33
22	A"	3004	2971	24.10
23	A"	1400	1384	7.74
24	A"	1224	1210	5.24
25	A"	1204	1191	0.15
26	A"	1178	1165	0.80
27	A"	1163	1150	0.62
28	A"	1017	1006	0.00
29	A"	944	934	0.66
30	A"	927	917	2.55
31	A"	764	755	1.61
32	A"	536	530	0.00
33	A"	171	169	4.45

Atom	x (Å)	y (Å)	z (Å)
N1	1.613	2.093	0.000
C2	0.728	1.348	0.000
C3	-0.337	0.393	0.000
C4	-0.889	-1.665	0.000
C5	-0.337	-0.718	1.067
C6	-0.337	-0.718	-1.067
H7	-1.304	0.920	0.000
H8	-1.988	-1.666	0.000
H9	-0.537	-2.704	0.000
H10	0.696	-0.976	1.339
H11	-0.917	-0.542	1.980
H12	0.696	-0.976	-1.339
H13	-0.917	-0.542	-1.980

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1564	2.5866	4.5147	3.5837	3.5837	3.1441	5.2053	5.2564	3.4719	4.1549	3.4719	4.1549
C2	1.1564		1.4305	3.4199	2.5579	2.5579	2.0772	4.0574	4.2449	2.6828	3.1937	2.6828	3.1937
C3	2.5866	1.4305		2.1313	1.5405	1.5405	1.1019	2.6394	3.1035	2.1761	2.2654	2.1761	2.2654
C4	4.5147	3.4199	2.1313		1.5293	1.5293	2.6190	1.0996	1.0964	2.1861	2.2770	2.1861	2.2770
C5	3.5837	2.5579	1.5405	1.5293		2.1331	2.1817	2.1822	2.2626	1.0989	1.0967	2.6306	3.1066
C6	3.5837	2.5579	1.5405	1.5293	2.1331		2.1817	2.1822	2.2626	2.6306	3.1066	1.0989	1.0967
H7	3.1441	2.0772	1.1019	2.6190	2.1817	2.1817		2.6750	3.7046	3.0648	2.4918	3.0648	2.4918
H8	5.2053	4.0574	2.6394	1.0996	2.1822	2.1822	2.6750		1.7845	3.0779	2.5163	3.0779	2.5163
H9	5.2564	4.2449	3.1035	1.0964	2.2626	2.2626	3.7046	1.7845		2.5094	2.9565	2.5094	2.9565
H10	3.4719	2.6828	2.1761	2.1861	1.0989	2.6306	3.0648	3.0779	2.5094		1.7895	2.6781	3.7160
H11	4.1549	3.1937	2.2654	2.2770	1.0967	3.1066	2.4918	2.5163	2.9565	1.7895		3.7160	3.9604
H12	3.4719	2.6828	2.1761	2.1861	2.6306	1.0989	3.0648	3.0779	2.5094	2.6781	3.7160		1.7895
H13	4.1549	3.1937	2.2654	2.2770	3.1066	1.0967	2.4918	2.5163	2.9565	3.7160	3.9604	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.216	C2	C3	C5	118.797
C2	C3	C6	118.797	C2	C3	H7	109.537
C3	C5	C4	87.936	C3	C5	H10	109.941
C3	C5	H11	117.417	C3	C6	C4	87.936
C3	C6	H12	109.941	C3	C6	H13	117.417
C4	C5	H10	111.516	C4	C5	H11	119.329
C4	C6	H12	111.516	C4	C6	H13	119.329
C5	C3	C6	87.629	C5	C3	H7	110.196
C5	C4	C6	88.438	C5	C4	H8	111.161
C5	C4	H9	118.077	C6	C3	H7	110.196
C6	C4	H8	111.161	C6	C4	H9	118.077
H8	C4	H9	108.706	H10	C5	H11	109.185
H12	C6	H13	109.185

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: LSDA/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	-0.059
2	C	-0.093
3	C	-0.112
4	C	-0.219
5	C	-0.212
6	C	-0.212
7	H	0.148
8	H	0.117
9	H	0.125
10	H	0.130
11	H	0.129
12	H	0.130
13	H	0.129

	x	y	z	Total
	-2.987	-3.080	0.000	4.291
CHELPG
AIM
ESP

	x	y	z
x	8.961	1.910	0.000
y	1.910	9.898	0.000
z	0.000	0.000	8.087

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)