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	hartrees
Energy at 0K	-248.733340
Energy at 298.15K	-248.741314
Nuclear repulsion energy	210.607714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3026	45.73
2	A'	3196	3008	10.20
3	A'	3150	2965	6.17
4	A'	3145	2961	1.25
5	A'	3138	2954	27.67
6	A'	2341	2204	2.32
7	A'	1574	1481	0.69
8	A'	1547	1456	3.15
9	A'	1408	1326	3.68
10	A'	1326	1248	0.57
11	A'	1276	1201	0.13
12	A'	1168	1099	1.21
13	A'	1106	1042	0.33
14	A'	987	930	0.51
15	A'	937	882	2.36
16	A'	772	727	1.12
17	A'	597	562	0.35
18	A'	526	495	0.71
19	A'	279	263	1.56
20	A'	142	134	3.45
21	A"	3206	3018	17.00
22	A"	3142	2958	40.37
23	A"	1542	1451	0.47
24	A"	1328	1250	1.09
25	A"	1300	1224	0.20
26	A"	1289	1214	0.06
27	A"	1244	1171	0.17
28	A"	1070	1008	0.01
29	A"	979	922	0.39
30	A"	965	908	1.64
31	A"	815	768	0.86
32	A"	525	494	0.02
33	A"	177	167	4.92

Atom	x (Å)	y (Å)	z (Å)
N1	1.642	2.122	0.000
C2	0.750	1.367	0.000
C3	-0.346	0.391	0.000
C4	-0.902	-1.687	0.000
C5	-0.346	-0.727	1.079
C6	-0.346	-0.727	-1.079
H7	-1.299	0.924	0.000
H8	-1.993	-1.696	0.000
H9	-0.539	-2.713	0.000
H10	0.674	-0.989	1.360
H11	-0.934	-0.550	1.978
H12	0.674	-0.989	-1.360
H13	-0.934	-0.550	-1.978

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1687	2.6358	4.5804	3.6376	3.6376	3.1749	5.2717	5.3048	3.5312	4.2059	3.5312	4.2059
C2	1.1687		1.4673	3.4718	2.5976	2.5976	2.0959	4.1116	4.2789	2.7215	3.2286	2.7215	3.2286
C3	2.6358	1.4673		2.1513	1.5536	1.5536	1.0913	2.6589	3.1107	2.1902	2.2683	2.1902	2.2683
C4	4.5804	3.4718	2.1513		1.5474	1.5474	2.6409	1.0909	1.0887	2.1955	2.2815	2.1955	2.2815
C5	3.6376	2.5976	1.5536	1.5474		2.1575	2.1899	2.1944	2.2689	1.0902	1.0887	2.6568	3.1178
C6	3.6376	2.5976	1.5536	1.5474	2.1575		2.1899	2.1944	2.2689	2.6568	3.1178	1.0902	1.0887
H7	3.1749	2.0959	1.0913	2.6409	2.1899	2.1899		2.7108	3.7158	3.0662	2.4940	3.0662	2.4940
H8	5.2717	4.1116	2.6589	1.0909	2.1944	2.1944	2.7108		1.7740	3.0759	2.5193	3.0759	2.5193
H9	5.3048	4.2789	3.1107	1.0887	2.2689	2.2689	3.7158	1.7740		2.5089	2.9575	2.5089	2.9575
H10	3.5312	2.7215	2.1902	2.1955	1.0902	2.6568	3.0662	3.0759	2.5089		1.7773	2.7208	3.7313
H11	4.2059	3.2286	2.2683	2.2815	1.0887	3.1178	2.4940	2.5193	2.9575	1.7773		3.7313	3.9561
H12	3.5312	2.7215	2.1902	2.1955	2.6568	1.0902	3.0662	3.0759	2.5089	2.7208	3.7313		1.7773
H13	4.2059	3.2286	2.2683	2.2815	3.1178	1.0887	2.4940	2.5193	2.9575	3.7313	3.9561	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.631	C2	C3	C5	118.578
C2	C3	C6	118.578	C2	C3	H7	109.121
C3	C5	C4	87.851	C3	C5	H10	110.649
C3	C5	H11	117.197	C3	C6	C4	87.851
C3	C6	H12	110.649	C3	C6	H13	117.197
C4	C5	H10	111.512	C4	C5	H11	118.843
C4	C6	H12	111.512	C4	C6	H13	118.843
C5	C3	C6	87.950	C5	C3	H7	110.567
C5	C4	C6	88.392	C5	C4	H8	111.377
C5	C4	H9	117.736	C6	C3	H7	110.567
C6	C4	H8	111.377	C6	C4	H9	117.736
H8	C4	H9	108.966	H10	C5	H11	109.309
H12	C6	H13	109.309

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: QCISD/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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All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)