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	hartrees
Energy at 0K	-249.474880
Energy at 298.15K	-249.482727
HF Energy	-249.474880
Nuclear repulsion energy	210.357645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3028	51.69
2	A'	3132	3005	13.38
3	A'	3093	2967	2.04
4	A'	3082	2957	9.88
5	A'	3080	2955	27.88
6	A'	2330	2235	15.52
7	A'	1548	1485	1.02
8	A'	1524	1462	3.09
9	A'	1371	1315	2.06
10	A'	1295	1242	0.65
11	A'	1254	1203	0.15
12	A'	1139	1093	2.25
13	A'	1078	1034	0.02
14	A'	966	927	0.61
15	A'	907	870	1.90
16	A'	754	723	1.29
17	A'	578	554	0.93
18	A'	528	506	0.91
19	A'	264	254	1.49
20	A'	129	124	2.94
21	A"	3148	3020	15.67
22	A"	3090	2964	54.18
23	A"	1516	1454	0.47
24	A"	1296	1244	1.26
25	A"	1271	1220	0.43
26	A"	1256	1205	0.14
27	A"	1219	1170	0.37
28	A"	1035	993	0.05
29	A"	953	914	0.16
30	A"	949	910	1.93
31	A"	793	760	1.25
32	A"	537	515	0.00
33	A"	177	170	4.54

Atom	x (Å)	y (Å)	z (Å)
N1	1.643	2.105	0.000
C2	0.741	1.370	0.000
C3	-0.354	0.401	0.000
C4	-0.871	-1.701	0.000
C5	-0.354	-0.718	1.084
C6	-0.354	-0.718	-1.084
H7	-1.304	0.945	0.000
H8	-1.963	-1.772	0.000
H9	-0.452	-2.710	0.000
H10	0.663	-0.958	1.404
H11	-0.976	-0.544	1.967
H12	0.663	-0.958	-1.404
H13	-0.976	-0.544	-1.967

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1639	2.6256	4.5608	3.6241	3.6241	3.1673	5.2944	5.2512	3.5084	4.2122	3.5084	4.2122
C2	1.1639		1.4622	3.4678	2.5951	2.5951	2.0884	4.1447	4.2511	2.7193	3.2368	2.7193	3.2368
C3	2.6256	1.4622		2.1641	1.5580	1.5580	1.0948	2.7032	3.1128	2.2027	2.2686	2.2027	2.2686
C4	4.5608	3.4678	2.1641		1.5517	1.5517	2.6813	1.0946	1.0931	2.2080	2.2841	2.2080	2.2841
C5	3.6241	2.5951	1.5580	1.5517		2.1685	2.2010	2.2075	2.2704	1.0934	1.0933	2.6986	3.1184
C6	3.6241	2.5951	1.5580	1.5517	2.1685		2.2010	2.2075	2.2704	2.6986	3.1184	1.0934	1.0933
H7	3.1673	2.0884	1.0948	2.6813	2.2010	2.2010		2.7956	3.7538	3.0762	2.4886	3.0762	2.4886
H8	5.2944	4.1447	2.7032	1.0946	2.2075	2.2075	2.7956		1.7791	3.0871	2.5198	3.0871	2.5198
H9	5.2512	4.2511	3.1128	1.0931	2.2704	2.2704	3.7538	1.7791		2.5071	2.9727	2.5071	2.9727
H10	3.5084	2.7193	2.2027	2.2080	1.0934	2.6986	3.0762	3.0871	2.5071		1.7821	2.8071	3.7705
H11	4.2122	3.2368	2.2686	2.2841	1.0933	3.1184	2.4886	2.5198	2.9727	1.7821		3.7705	3.9333
H12	3.5084	2.7193	2.2027	2.2080	2.6986	1.0934	3.0762	3.0871	2.5071	2.8071	3.7705		1.7821
H13	4.2122	3.2368	2.2686	2.2841	3.1184	1.0933	2.4886	2.5198	2.9727	3.7705	3.9333	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.627	C2	C3	C5	118.423
C2	C3	C6	118.423	C2	C3	H7	108.665
C3	C5	C4	88.197	C3	C5	H10	111.143
C3	C5	H11	116.567	C3	C6	C4	88.197
C3	C6	H12	111.143	C3	C6	H13	116.567
C4	C5	H10	112.016	C4	C5	H11	118.409
C4	C6	H12	112.016	C4	C6	H13	118.409
C5	C3	C6	88.199	C5	C3	H7	110.924
C5	C4	C6	88.652	C5	C4	H8	111.900
C5	C4	H9	117.228	C6	C3	H7	110.924
C6	C4	H8	111.900	C6	C4	H9	117.228
H8	C4	H9	108.816	H10	C5	H11	109.176
H12	C6	H13	109.176

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: TPSSh/6-31G*

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	-0.498
2	C	0.369
3	C	-0.214
4	C	-0.319
5	C	-0.303
6	C	-0.303
7	H	0.207
8	H	0.169
9	H	0.171
10	H	0.185
11	H	0.176
12	H	0.185
13	H	0.176

	x	y	z	Total
	-2.909	-3.049	0.000	4.214
CHELPG
AIM
ESP

	x	y	z
x	7.974	1.870	0.000
y	1.870	8.705	0.000
z	0.000	0.000	6.843

<r²>	168.436
(<r²>)^1/2	12.978

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)