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	hartrees
Energy at 0K	-248.220559
Energy at 298.15K	-248.228600
Nuclear repulsion energy	209.480267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3025	49.75
2	A'	3205	3006	10.75
3	A'	3159	2963	4.15
4	A'	3153	2957	4.63
5	A'	3148	2952	25.36
6	A'	2393	2244	10.42
7	A'	1609	1509	0.80
8	A'	1593	1494	5.04
9	A'	1439	1349	1.65
10	A'	1369	1284	1.31
11	A'	1303	1222	0.08
12	A'	1207	1132	2.29
13	A'	1120	1051	0.68
14	A'	989	927	0.71
15	A'	952	893	3.49
16	A'	788	739	2.70
17	A'	619	580	0.36
18	A'	541	507	1.84
19	A'	275	258	1.31
20	A'	139	130	3.31
21	A"	3216	3016	17.19
22	A"	3153	2957	38.40
23	A"	1585	1487	3.63
24	A"	1370	1285	2.64
25	A"	1348	1265	0.06
26	A"	1329	1246	0.55
27	A"	1275	1196	0.35
28	A"	1084	1017	0.00
29	A"	989	927	1.05
30	A"	968	908	2.79
31	A"	847	795	0.73
32	A"	533	499	0.11
33	A"	177	166	4.53

Atom	x (Å)	y (Å)	z (Å)
N1	1.633	2.130	0.000
C2	0.738	1.381	0.000
C3	-0.352	0.403	0.000
C4	-0.865	-1.716	0.000
C5	-0.352	-0.725	1.092
C6	-0.352	-0.725	-1.092
H7	-1.311	0.929	0.000
H8	-1.955	-1.792	0.000
H9	-0.444	-2.721	0.000
H10	0.664	-0.963	1.411
H11	-0.973	-0.556	1.972
H12	0.664	-0.963	-1.411
H13	-0.973	-0.556	-1.972

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1678	2.6316	4.5866	3.6450	3.6450	3.1800	5.3165	5.2773	3.5352	4.2311	3.5352	4.2311
C2	1.1678		1.4642	3.4870	2.6103	2.6103	2.0981	4.1619	4.2686	2.7366	3.2511	2.7366	3.2511
C3	2.6316	1.4642		2.1806	1.5702	1.5702	1.0930	2.7186	3.1259	2.2119	2.2796	2.2119	2.2796
C4	4.5866	3.4870	2.1806		1.5618	1.5618	2.6820	1.0927	1.0901	2.2135	2.2905	2.2135	2.2905
C5	3.6450	2.6103	1.5702	1.5618		2.1847	2.2012	2.2142	2.2778	1.0921	1.0900	2.7129	3.1314
C6	3.6450	2.6103	1.5702	1.5618	2.1847		2.2012	2.2142	2.2778	2.7129	3.1314	1.0921	1.0900
H7	3.1800	2.0981	1.0930	2.6820	2.2012	2.2012		2.7964	3.7516	3.0776	2.4918	3.0776	2.4918
H8	5.3165	4.1619	2.7186	1.0927	2.2142	2.2142	2.7964		1.7742	3.0892	2.5262	3.0892	2.5262
H9	5.2773	4.2686	3.1259	1.0901	2.2778	2.2778	3.7516	1.7742		2.5124	2.9761	2.5124	2.9761
H10	3.5352	2.7366	2.2119	2.2135	1.0921	2.7129	3.0776	3.0892	2.5124		1.7783	2.8230	3.7812
H11	4.2311	3.2511	2.2796	2.2905	1.0900	3.1314	2.4918	2.5262	2.9761	1.7783		3.7812	3.9445
H12	3.5352	2.7366	2.2119	2.2135	2.7129	1.0921	3.0776	3.0892	2.5124	2.8230	3.7812		1.7783
H13	4.2311	3.2511	2.2796	2.2905	3.1314	1.0900	2.4918	2.5262	2.9761	3.7812	3.9445	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.072	C2	C3	C5	118.648
C2	C3	C6	118.648	C2	C3	H7	109.409
C3	C5	C4	88.249	C3	C5	H10	111.098
C3	C5	H11	116.788	C3	C6	C4	88.249
C3	C6	H12	111.098	C3	C6	H13	116.788
C4	C5	H10	111.818	C4	C5	H11	118.395
C4	C6	H12	111.818	C4	C6	H13	118.395
C5	C3	C6	88.163	C5	C3	H7	110.196
C5	C4	C6	88.761	C5	C4	H8	111.835
C5	C4	H9	117.283	C6	C3	H7	110.196
C6	C4	H8	111.835	C6	C4	H9	117.283
H8	C4	H9	108.747	H10	C5	H11	109.162
H12	C6	H13	109.162

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: CISD/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: CISD/6-31G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)