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	hartrees
Energy at 0K	-249.156315
Energy at 298.15K	-249.164229
HF Energy	-249.156315
Nuclear repulsion energy	211.204646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3024	34.14
2	A'	3162	3005	9.37
3	A'	3116	2962	1.99
4	A'	3108	2954	4.97
5	A'	3105	2951	23.39
6	A'	2389	2270	16.55
7	A'	1539	1462	0.90
8	A'	1511	1436	4.54
9	A'	1381	1312	1.87
10	A'	1299	1234	0.98
11	A'	1257	1194	0.28
12	A'	1143	1086	2.62
13	A'	1103	1049	0.04
14	A'	987	938	0.92
15	A'	916	870	2.02
16	A'	766	728	1.54
17	A'	591	561	1.36
18	A'	538	512	0.68
19	A'	269	256	1.68
20	A'	130	123	2.98
21	A"	3175	3017	13.51
22	A"	3113	2958	39.14
23	A"	1504	1429	2.46
24	A"	1300	1235	2.65
25	A"	1273	1210	0.45
26	A"	1258	1196	0.23
27	A"	1226	1165	0.45
28	A"	1058	1005	0.02
29	A"	975	926	0.01
30	A"	966	918	2.70
31	A"	801	761	1.47
32	A"	549	522	0.01
33	A"	181	172	4.69

Atom	x (Å)	y (Å)	z (Å)
N1	1.619	2.117	0.000
C2	0.737	1.364	0.000
C3	-0.346	0.394	0.000
C4	-0.872	-1.691	0.000
C5	-0.346	-0.722	1.078
C6	-0.346	-0.722	-1.078
H7	-1.303	0.928	0.000
H8	-1.966	-1.739	0.000
H9	-0.477	-2.710	0.000
H10	0.676	-0.968	1.381
H11	-0.953	-0.548	1.971
H12	0.676	-0.968	-1.381
H13	-0.953	-0.548	-1.971

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1604	2.6132	4.5506	3.6173	3.6173	3.1549	5.2648	5.2624	3.5090	4.1954	3.5090	4.1954
C2	1.1604		1.4530	3.4525	2.5856	2.5856	2.0856	4.1143	4.2507	2.7106	3.2238	2.7106	3.2238
C3	2.6132	1.4530		2.1510	1.5522	1.5522	1.0957	2.6785	3.1074	2.1927	2.2672	2.1927	2.2672
C4	4.5506	3.4525	2.1510		1.5421	1.5421	2.6543	1.0949	1.0929	2.1972	2.2794	2.1972	2.2794
C5	3.6173	2.5856	1.5522	1.5421		2.1563	2.1911	2.1954	2.2653	1.0938	1.0930	2.6746	3.1133
C6	3.6173	2.5856	1.5522	1.5421	2.1563		2.1911	2.1954	2.2653	2.6746	3.1133	1.0938	1.0930
H7	3.1549	2.0856	1.0957	2.6543	2.1911	2.1911		2.7476	3.7306	3.0688	2.4870	3.0688	2.4870
H8	5.2648	4.1143	2.6785	1.0949	2.1954	2.1954	2.7476		1.7780	3.0792	2.5152	3.0792	2.5152
H9	5.2624	4.2507	3.1074	1.0929	2.2653	2.2653	3.7306	1.7780		2.5045	2.9636	2.5045	2.9636
H10	3.5090	2.7106	2.1927	2.1972	1.0938	2.6746	3.0688	3.0792	2.5045		1.7819	2.7627	3.7501
H11	4.1954	3.2238	2.2672	2.2794	1.0930	3.1133	2.4870	2.5152	2.9636	1.7819		3.7501	3.9411
H12	3.5090	2.7106	2.1927	2.1972	2.6746	1.0938	3.0688	3.0792	2.5045	2.7627	3.7501		1.7819
H13	4.1954	3.2238	2.2672	2.2794	3.1133	1.0930	2.4870	2.5152	2.9636	3.7501	3.9411	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.631	C2	C3	C5	118.680
C2	C3	C6	118.680	C2	C3	H7	109.029
C3	C5	C4	88.078	C3	C5	H10	110.735
C3	C5	H11	116.918	C3	C6	C4	88.078
C3	C6	H12	110.735	C3	C6	H13	116.918
C4	C5	H10	111.804	C4	C5	H11	118.776
C4	C6	H12	111.804	C4	C6	H13	118.776
C5	C3	C6	87.988	C5	C3	H7	110.499
C5	C4	C6	88.715	C5	C4	H8	111.594
C5	C4	H9	117.546	C6	C3	H7	110.499
C6	C4	H8	111.594	C6	C4	H9	117.546
H8	C4	H9	108.721	H10	C5	H11	109.142
H12	C6	H13	109.142

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: PBE1PBE/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	-0.476
2	C	0.356
3	C	-0.241
4	C	-0.348
5	C	-0.328
6	C	-0.328
7	H	0.222
8	H	0.182
9	H	0.186
10	H	0.198
11	H	0.190
12	H	0.198
13	H	0.190

	x	y	z	Total
	-2.915	-3.029	0.000	4.204
CHELPG
AIM
ESP

	x	y	z
x	7.843	1.783	0.000
y	1.783	8.503	0.000
z	0.000	0.000	6.744

<r²>	167.139
(<r²>)^1/2	12.928

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)