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	hartrees
Energy at 0K	-247.974009
Energy at 298.15K	-247.981791
Nuclear repulsion energy	207.667626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3076	37.11
2	A'	3068	3048	5.75
3	A'	3030	3010	1.98
4	A'	3019	3000	22.65
5	A'	3016	2996	5.73
6	A'	2236	2221	7.02
7	A'	1513	1504	0.69
8	A'	1499	1489	3.32
9	A'	1331	1322	0.09
10	A'	1255	1247	2.27
11	A'	1213	1205	0.27
12	A'	1103	1096	2.20
13	A'	1018	1011	0.21
14	A'	903	898	0.58
15	A'	855	850	1.98
16	A'	726	721	2.19
17	A'	603	599	1.33
18	A'	535	531	1.39
19	A'	264	263	0.85
20	A'	104	103	1.76
21	A"	3086	3066	6.69
22	A"	3025	3006	41.65
23	A"	1491	1481	3.53
24	A"	1261	1252	2.43
25	A"	1246	1238	0.25
26	A"	1218	1210	0.79
27	A"	1183	1175	1.31
28	A"	1016	1009	0.60
29	A"	894	888	0.62
30	A"	878	872	1.22
31	A"	773	768	0.91
32	A"	569	565	0.26
33	A"	199	197	2.46

Atom	x (Å)	y (Å)	z (Å)
N1	1.664	2.097	0.000
C2	0.738	1.369	0.000
C3	-0.379	0.440	0.000
C4	-0.815	-1.747	0.000
C5	-0.379	-0.709	1.116
C6	-0.379	-0.709	-1.116
H7	-1.338	0.980	0.000
H8	-1.903	-1.909	0.000
H9	-0.290	-2.711	0.000
H10	0.642	-0.897	1.475
H11	-1.063	-0.552	1.960
H12	0.642	-0.897	-1.475
H13	-1.063	-0.552	-1.960

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1779	2.6306	4.5742	3.6455	3.6455	3.2038	5.3641	5.1895	3.4907	4.2775	3.4907	4.2775
C2	1.1779		1.4529	3.4818	2.6094	2.6094	2.1129	4.2098	4.2072	2.7057	3.2828	2.7057	3.2828
C3	2.6306	1.4529		2.2299	1.6012	1.6012	1.1013	2.8001	3.1517	2.2374	2.3006	2.2374	2.3006
C4	4.5742	3.4818	2.2299		1.5857	1.5857	2.7767	1.0998	1.0977	2.2411	2.3085	2.2411	2.3085
C5	3.6455	2.6094	1.6012	1.5857		2.2320	2.2400	2.2384	2.2939	1.0986	1.0976	2.7913	3.1547
C6	3.6455	2.6094	1.6012	1.5857	2.2320		2.2400	2.2384	2.2939	2.7913	3.1547	1.0986	1.0976
H7	3.2038	2.1129	1.1013	2.7767	2.2400	2.2400		2.9436	3.8367	3.1021	2.5027	3.1021	2.5027
H8	5.3641	4.2098	2.8001	1.0998	2.2384	2.2384	2.9436		1.8015	3.1110	2.5271	3.1110	2.5271
H9	5.1895	4.2072	3.1517	1.0977	2.2939	2.2939	3.8367	1.8015		2.5166	3.0162	2.5166	3.0162
H10	3.4907	2.7057	2.2374	2.2411	1.0986	2.7913	3.1021	3.1110	2.5166		1.8062	2.9502	3.8503
H11	4.2775	3.2828	2.3006	2.3085	1.0976	3.1547	2.5027	2.5271	3.0162	1.8062		3.8503	3.9192
H12	3.4907	2.7057	2.2374	2.2411	2.7913	1.0986	3.1021	3.1110	2.5166	2.9502	3.8503		1.8062
H13	4.2775	3.2828	2.3006	2.3085	3.1547	1.0976	2.5027	2.5271	3.0162	3.8503	3.9192	1.8062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.406	C2	C3	C5	117.299
C2	C3	C6	117.299	C2	C3	H7	110.872
C3	C5	C4	88.806	C3	C5	H10	110.549
C3	C5	H11	115.692	C3	C6	C4	88.806
C3	C6	H12	110.549	C3	C6	H13	115.692
C4	C5	H10	111.929	C4	C5	H11	117.547
C4	C6	H12	111.929	C4	C6	H13	117.547
C5	C3	C6	88.364	C5	C3	H7	110.592
C5	C4	C6	89.461	C5	C4	H8	111.644
C5	C4	H9	116.304	C6	C3	H7	110.592
C6	C4	H8	111.644	C6	C4	H9	116.304
H8	C4	H9	110.131	H10	C5	H11	110.658
H12	C6	H13	110.658

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: BLYP/3-21G*

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	-0.473
2	C	0.339
3	C	-0.268
4	C	-0.353
5	C	-0.314
6	C	-0.314
7	H	0.227
8	H	0.189
9	H	0.184
10	H	0.204
11	H	0.188
12	H	0.204
13	H	0.188

	x	y	z	Total
	-2.706	-2.694	0.000	3.818
CHELPG
AIM
ESP

	x	y	z
x	7.623	1.779	0.000
y	1.779	8.203	0.000
z	0.000	0.000	6.463

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)