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	hartrees
Energy at 0K	-249.512212
Energy at 298.15K	-249.520104
Nuclear repulsion energy	210.683367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3027	60.08
2	A'	3108	3003	12.28
3	A'	3074	2970	1.93
4	A'	3066	2963	4.02
5	A'	3062	2959	34.33
6	A'	2347	2268	15.46
7	A'	1528	1477	0.97
8	A'	1504	1453	4.27
9	A'	1373	1327	1.53
10	A'	1287	1244	1.21
11	A'	1246	1204	0.12
12	A'	1135	1097	2.02
13	A'	1074	1038	0.01
14	A'	958	926	0.81
15	A'	898	867	1.89
16	A'	756	730	1.78
17	A'	599	578	0.80
18	A'	533	515	0.86
19	A'	264	256	1.70
20	A'	124	120	2.83
21	A"	3123	3018	14.32
22	A"	3070	2966	57.89
23	A"	1498	1447	3.42
24	A"	1286	1243	2.66
25	A"	1266	1224	0.22
26	A"	1250	1208	0.45
27	A"	1217	1176	0.54
28	A"	1037	1002	0.09
29	A"	952	920	0.53
30	A"	938	906	1.99
31	A"	798	771	0.91
32	A"	546	528	0.00
33	A"	183	177	4.53

Atom	x (Å)	y (Å)	z (Å)
N1	1.609	2.119	0.000
C2	0.730	1.372	0.000
C3	-0.353	0.403	0.000
C4	-0.836	-1.714	0.000
C5	-0.353	-0.719	1.088
C6	-0.353	-0.719	-1.088
H7	-1.307	0.938	0.000
H8	-1.923	-1.824	0.000
H9	-0.387	-2.708	0.000
H10	0.660	-0.939	1.428
H11	-0.990	-0.553	1.958
H12	0.660	-0.939	-1.428
H13	-0.990	-0.553	-1.958

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1539	2.6064	4.5463	3.6174	3.6174	3.1460	5.2937	5.2236	3.5059	4.2099	3.5059	4.2099
C2	1.1539		1.4527	3.4601	2.5934	2.5934	2.0823	4.1534	4.2299	2.7173	3.2392	2.7173	3.2392
C3	2.6064	1.4527		2.1716	1.5627	1.5627	1.0934	2.7251	3.1115	2.2062	2.2697	2.2062	2.2697
C4	4.5463	3.4601	2.1716		1.5512	1.5512	2.6933	1.0926	1.0907	2.2083	2.2812	2.2083	2.2812
C5	3.6174	2.5934	1.5627	1.5512		2.1752	2.1994	2.2066	2.2674	1.0913	1.0907	2.7206	3.1155
C6	3.6174	2.5934	1.5627	1.5512	2.1752		2.1994	2.2066	2.2674	2.7206	3.1155	1.0913	1.0907
H7	3.1460	2.0823	1.0934	2.6933	2.1994	2.1994		2.8300	3.7601	3.0710	2.4809	3.0710	2.4809
H8	5.2937	4.1534	2.7251	1.0926	2.2066	2.2066	2.8300		1.7718	3.0812	2.5139	3.0812	2.5139
H9	5.2236	4.2299	3.1115	1.0907	2.2674	2.2674	3.7601	1.7718		2.5028	2.9732	2.5028	2.9732
H10	3.5059	2.7173	2.2062	2.2083	1.0913	2.7206	3.0710	3.0812	2.5028		1.7754	2.8553	3.7857
H11	4.2099	3.2392	2.2697	2.2812	1.0907	3.1155	2.4809	2.5139	2.9732	1.7754		3.7857	3.9152
H12	3.5059	2.7173	2.2062	2.2083	2.7206	1.0913	3.0710	3.0812	2.5028	2.8553	3.7857		1.7754
H13	4.2099	3.2392	2.2697	2.2812	3.1155	1.0907	2.4809	2.5139	2.9732	3.7857	3.9152	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.555	C2	C3	C5	118.600
C2	C3	C6	118.600	C2	C3	H7	108.921
C3	C5	C4	88.433	C3	C5	H10	111.217
C3	C5	H11	116.473	C3	C6	C4	88.433
C3	C6	H12	111.217	C3	C6	H13	116.473
C4	C5	H10	112.208	C4	C5	H11	118.375
C4	C6	H12	112.208	C4	C6	H13	118.375
C5	C3	C6	88.208	C5	C3	H7	110.555
C5	C4	C6	89.037	C5	C4	H8	111.991
C5	C4	H9	117.173	C6	C3	H7	110.555
C6	C4	H8	111.991	C6	C4	H9	117.173
H8	C4	H9	108.493	H10	C5	H11	108.910
H12	C6	H13	108.910

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/6-311G*

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	-0.229
2	C	0.107
3	C	-0.274
4	C	-0.423
5	C	-0.384
6	C	-0.384
7	H	0.246
8	H	0.215
9	H	0.219
10	H	0.229
11	H	0.223
12	H	0.229
13	H	0.223

	x	y	z	Total
	-2.918	-3.019	0.000	4.199
CHELPG
AIM
ESP

	x	y	z
x	8.199	1.811	0.000
y	1.811	9.082	0.000
z	0.000	0.000	7.359

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)