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	hartrees
Energy at 0K	-249.170938
Energy at 298.15K	-249.178858
HF Energy	-248.903466
Nuclear repulsion energy	210.524256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3023	42.47
2	A	3177	3015	14.49
3	A	3164	3003	9.50
4	A	3121	2963	2.87
5	A	3117	2959	41.67
6	A	3115	2956	4.56
7	A	3111	2953	25.85
8	A	2294	2177	4.73
9	A	1561	1482	0.78
10	A	1536	1458	3.53
11	A	1529	1451	1.26
12	A	1393	1323	2.39
13	A	1313	1246	1.47
14	A	1311	1244	0.56
15	A	1287	1221	0.28
16	A	1275	1210	0.12
17	A	1266	1201	0.14
18	A	1233	1171	0.37
19	A	1156	1098	2.20
20	A	1093	1038	0.06
21	A	1054	1000	0.04
22	A	977	927	0.55
23	A	968	919	0.40
24	A	957	908	1.77
25	A	920	873	2.05
26	A	810	769	1.09
27	A	768	729	1.45
28	A	596	566	0.79
29	A	534	507	0.01
30	A	529	502	0.74
31	A	272	258	1.57
32	A	180	170	4.71
33	A	136	129	3.13

Atom	x (Å)	y (Å)	z (Å)
N1	1.666	1.976	0.000
C2	0.685	1.343	0.000
C3	-0.469	0.455	0.000
C4	-0.510	-1.752	0.000
C5	-0.469	-0.654	1.098
C6	-0.469	-0.654	-1.098
H7	-1.377	1.064	0.000
H8	-1.415	-2.362	0.000
H9	0.351	-2.422	0.000
H10	0.427	-0.656	1.720
H11	-1.342	-0.616	1.751
H12	0.427	-0.656	-1.720
H13	-1.342	-0.616	-1.751

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1680	2.6219	4.3170	3.5618	3.5618	3.1771	5.3215	4.5907	3.3799	4.3408	3.3799	4.3408
C2	1.1680		1.4561	3.3172	2.5545	2.5545	2.0809	4.2586	3.7791	2.6492	3.3191	2.6492	3.3191
C3	2.6219	1.4561		2.2072	1.5611	1.5611	1.0930	2.9718	2.9914	2.2350	2.2312	2.2350	2.2312
C4	4.3170	3.3172	2.2072		1.5533	1.5533	2.9460	1.0914	1.0911	2.2446	2.2469	2.2446	2.2469
C5	3.5618	2.5545	1.5611	1.5533		2.1968	2.2322	2.2402	2.2367	1.0904	1.0911	2.9574	2.9808
C6	3.5618	2.5545	1.5611	1.5533	2.1968		2.2322	2.2402	2.2367	2.9574	2.9808	1.0904	1.0911
H7	3.1771	2.0809	1.0930	2.9460	2.2322	2.2322		3.4263	3.8904	3.0281	2.4274	3.0281	2.4274
H8	5.3215	4.2586	2.9718	1.0914	2.2402	2.2402	3.4263		1.7669	3.0435	2.4739	3.0435	2.4739
H9	4.5907	3.7791	2.9914	1.0911	2.2367	2.2367	3.8904	1.7669		2.4664	3.0320	2.4664	3.0320
H10	3.3799	2.6492	2.2350	2.2446	1.0904	2.9574	3.0281	3.0435	2.4664		1.7698	3.4402	3.8965
H11	4.3408	3.3191	2.2312	2.2469	1.0911	2.9808	2.4274	2.4739	3.0320	1.7698		3.8965	3.5028
H12	3.3799	2.6492	2.2350	2.2446	2.9574	1.0904	3.0281	3.0435	2.4664	3.4402	3.8965		1.7698
H13	4.3408	3.3191	2.2312	2.2469	2.9808	1.0911	2.4274	2.4739	3.0320	3.8965	3.5028	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	175.324	C2	C3	C5	115.659
C2	C3	C6	115.659	C2	C3	H7	108.603
C3	C5	C4	90.261	C3	C5	H10	113.716
C3	C5	H11	113.360	C3	C6	C4	90.261
C3	C6	H12	113.716	C3	C6	H13	113.360
C4	C5	H10	115.088	C4	C5	H11	115.238
C4	C6	H12	115.088	C4	C6	H13	115.238
C5	C3	C6	89.433	C5	C3	H7	113.319
C5	C4	C6	90.004	C5	C4	H8	114.659
C5	C4	H9	114.389	C6	C3	H7	113.319
C6	C4	H8	114.659	C6	C4	H9	114.389
H8	C4	H9	108.107	H10	C5	H11	108.441
H12	C6	H13	108.441

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B2PLYP/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	-0.478
2	C	0.334
3	C	-0.197
4	C	-0.308
5	C	-0.291
6	C	-0.291
7	H	0.203
8	H	0.162
9	H	0.167
10	H	0.178
11	H	0.171
12	H	0.178
13	H	0.171

	x	y	z
x	9.791	-0.000	0.484
y	-0.000	6.704	0.000
z	0.484	0.000	6.406

<r²>	168.463
(<r²>)^1/2	12.979

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)