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	hartrees
Energy at 0K	-246.325477
Energy at 298.15K	-246.333077
Nuclear repulsion energy	207.572580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3109	0.12
2	A'	3502	3100	0.13
3	A'	3393	3003	0.75
4	A'	3387	2998	0.05
5	A'	3381	2992	0.57
6	A'	2397	2121	6.92
7	A'	1664	1473	0.11
8	A'	1645	1456	0.92
9	A'	1461	1293	1.06
10	A'	1407	1245	2.45
11	A'	1329	1176	0.03
12	A'	1204	1065	1.39
13	A'	1151	1018	0.15
14	A'	1055	933	0.38
15	A'	928	822	0.75
16	A'	817	723	2.56
17	A'	670	593	1.59
18	A'	528	468	0.66
19	A'	248	219	1.28
20	A'	88	78	1.27
21	A"	3508	3105	0.29
22	A"	3383	2994	0.24
23	A"	1639	1451	0.95
24	A"	1414	1251	0.56
25	A"	1368	1211	0.17
26	A"	1347	1192	0.16
27	A"	1328	1175	0.01
28	A"	1158	1025	0.08
29	A"	1075	951	0.01
30	A"	1045	924	0.58
31	A"	849	751	0.84
32	A"	549	486	0.00
33	A"	186	164	2.74

Atom	x (Å)	y (Å)	z (Å)
N1	1.663	2.126	0.000
C2	0.731	1.377	0.000
C3	-0.408	0.420	0.000
C4	-0.719	-1.767	0.000
C5	-0.408	-0.705	1.106
C6	-0.408	-0.705	-1.106
H7	-1.357	0.989	0.000
H8	-1.774	-2.084	0.000
H9	-0.074	-2.658	0.000
H10	0.584	-0.841	1.564
H11	-1.164	-0.581	1.897
H12	0.584	-0.841	-1.564
H13	-1.164	-0.581	-1.897

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1956	2.6834	4.5646	3.6785	3.6785	3.2267	5.4344	5.0902	3.5236	4.3493	3.5236	4.3493
C2	1.1956		1.4879	3.4627	2.6186	2.6186	2.1239	4.2719	4.1147	2.7177	3.3199	2.7177	3.3199
C3	2.6834	1.4879		2.2094	1.5780	1.5780	1.1061	2.8518	3.0966	2.2404	2.2739	2.2404	2.2739
C4	4.5646	3.4627	2.2094		1.5645	1.5645	2.8291	1.1005	1.1003	2.2361	2.2809	2.2361	2.2809
C5	3.6785	2.6186	1.5780	1.5645		2.2120	2.2348	2.2332	2.2692	1.1006	1.1007	2.8510	3.0989
C6	3.6785	2.6186	1.5780	1.5645	2.2120		2.2348	2.2332	2.2692	2.8510	3.0989	1.1006	1.1007
H7	3.2267	2.1239	1.1061	2.8291	2.2348	2.2348		3.1008	3.8664	3.0919	2.4698	3.0919	2.4698
H8	5.4344	4.2719	2.8518	1.1005	2.2332	2.2332	3.1008		1.7941	3.0894	2.4956	3.0894	2.4956
H9	5.0902	4.1147	3.0966	1.1003	2.2692	2.2692	3.8664	1.7941		2.4858	3.0168	2.4858	3.0168
H10	3.5236	2.7177	2.2404	2.2361	1.1006	2.8510	3.0919	3.0894	2.4858		1.7978	3.1270	3.8851
H11	4.3493	3.3199	2.2739	2.2809	1.1007	3.0989	2.4698	2.4956	3.0168	1.7978		3.8851	3.7936
H12	3.5236	2.7177	2.2404	2.2361	2.8510	1.1006	3.0919	3.0894	2.4858	3.1270	3.8851		1.7978
H13	4.3493	3.3199	2.2739	2.2809	3.0989	1.1007	2.4698	2.4956	3.0168	3.8851	3.7936	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.818	C2	C3	C5	117.295
C2	C3	C6	117.295	C2	C3	H7	109.035
C3	C5	C4	89.348	C3	C5	H10	112.294
C3	C5	H11	115.016	C3	C6	C4	89.348
C3	C6	H12	112.294	C3	C6	H13	115.016
C4	C5	H10	112.915	C4	C5	H11	116.618
C4	C6	H12	112.915	C4	C6	H13	116.618
C5	C3	C6	88.999	C5	C3	H7	111.523
C5	C4	C6	89.971	C5	C4	H8	112.685
C5	C4	H9	115.653	C6	C3	H7	111.523
C6	C4	H8	112.685	C6	C4	H9	115.653
H8	C4	H9	109.215	H10	C5	H11	109.503
H12	C6	H13	109.503

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/STO-3G

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	-0.191
2	C	0.056
3	C	-0.067
4	C	-0.143
5	C	-0.136
6	C	-0.136
7	H	0.105
8	H	0.082
9	H	0.082
10	H	0.090
11	H	0.084
12	H	0.090
13	H	0.084

	x	y	z	Total
	-2.368	-2.332	0.000	3.324
CHELPG
AIM
ESP

	x	y	z
x	4.517	1.235	0.000
y	1.235	4.779	0.000
z	0.000	0.000	3.489

<r²>	169.792
(<r²>)^1/2	13.030

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)