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	hartrees
Energy at 0K	-248.716771
Energy at 298.15K	-248.724771
Nuclear repulsion energy	211.141132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3032	33.02
2	A'	3228	3016	7.55
3	A'	3168	2961	4.77
4	A'	3163	2956	6.90
5	A'	3161	2954	17.60
6	A'	2212	2067	0.04
7	A'	1572	1469	0.96
8	A'	1547	1445	4.16
9	A'	1400	1308	2.93
10	A'	1320	1233	0.72
11	A'	1278	1195	0.15
12	A'	1166	1090	1.55
13	A'	1114	1041	0.09
14	A'	996	931	0.53
15	A'	942	880	1.93
16	A'	777	726	1.00
17	A'	593	554	0.60
18	A'	526	492	0.65
19	A'	288	269	1.06
20	A'	148	138	3.46
21	A"	3238	3025	14.83
22	A"	3163	2956	33.34
23	A"	1539	1438	0.78
24	A"	1323	1236	1.76
25	A"	1296	1211	0.34
26	A"	1285	1201	0.10
27	A"	1243	1161	0.37
28	A"	1069	999	0.00
29	A"	982	918	0.33
30	A"	973	909	1.86
31	A"	818	765	1.31
32	A"	527	493	0.01
33	A"	177	166	4.50

Atom	x (Å)	y (Å)	z (Å)
N1	1.646	2.122	0.000
C2	0.745	1.358	0.000
C3	-0.339	0.388	0.000
C4	-0.924	-1.670	0.000
C5	-0.339	-0.730	1.072
C6	-0.339	-0.730	-1.072
H7	-1.297	0.909	0.000
H8	-2.012	-1.634	0.000
H9	-0.601	-2.708	0.000
H10	0.682	-1.008	1.325
H11	-0.902	-0.550	1.984
H12	0.682	-1.008	-1.325
H13	-0.902	-0.550	-1.984

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1808	2.6353	4.5799	3.6358	3.6358	3.1827	5.2425	5.3265	3.5324	4.1914	3.5324	4.1914
C2	1.1808		1.4548	3.4572	2.5853	2.5853	2.0906	4.0687	4.2830	2.7127	3.2081	2.7127	3.2081
C3	2.6353	1.4548		2.1391	1.5487	1.5487	1.0902	2.6243	3.1067	2.1789	2.2657	2.1789	2.2657
C4	4.5799	3.4572	2.1391		1.5409	1.5409	2.6051	1.0888	1.0868	2.1849	2.2781	2.1849	2.2781
C5	3.6358	2.5853	1.5487	1.5409		2.1440	2.1797	2.1830	2.2649	1.0883	1.0870	2.6206	3.1126
C6	3.6358	2.5853	1.5487	1.5409	2.1440		2.1797	2.1830	2.2649	2.6206	3.1126	1.0883	1.0870
H7	3.1827	2.0906	1.0902	2.6051	2.1797	2.1797		2.6413	3.6824	3.0571	2.4938	3.0571	2.4938
H8	5.2425	4.0687	2.6243	1.0888	2.1830	2.1830	2.6413		1.7724	3.0671	2.5183	3.0671	2.5183
H9	5.3265	4.2830	3.1067	1.0868	2.2649	2.2649	3.6824	1.7724		2.5088	2.9465	2.5088	2.9465
H10	3.5324	2.7127	2.1789	2.1849	1.0883	2.6206	3.0571	3.0671	2.5088		1.7763	2.6507	3.6976
H11	4.1914	3.2081	2.2657	2.2781	1.0870	3.1126	2.4938	2.5183	2.9465	1.7763		3.6976	3.9678
H12	3.5324	2.7127	2.1789	2.1849	2.6206	1.0883	3.0571	3.0671	2.5088	2.6507	3.6976		1.7763
H13	4.1914	3.2081	2.2657	2.2781	3.1126	1.0870	2.4938	2.5183	2.9465	3.6976	3.9678	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.440	C2	C3	C5	118.777
C2	C3	C6	118.777	C2	C3	H7	109.635
C3	C5	C4	87.631	C3	C5	H10	110.211
C3	C5	H11	117.474	C3	C6	C4	87.631
C3	C6	H12	110.211	C3	C6	H13	117.474
C4	C5	H10	111.237	C4	C5	H11	119.195
C4	C6	H12	111.237	C4	C6	H13	119.195
C5	C3	C6	87.606	C5	C3	H7	110.163
C5	C4	C6	88.164	C5	C4	H8	111.059
C5	C4	H9	118.039	C6	C3	H7	110.163
C6	C4	H8	111.059	C6	C4	H9	118.039
H8	C4	H9	109.114	H10	C5	H11	109.480
H12	C6	H13	109.480

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)