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	hartrees
Energy at 0K	-42.333386
Energy at 298.15K	-42.341155
Nuclear repulsion energy	110.563583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3028	75.06
2	A'	3097	3002	12.99
3	A'	3062	2968	6.63
4	A'	3060	2966	2.45
5	A'	3046	2953	42.73
6	A'	2288	2218	15.75
7	A'	1522	1475	0.79
8	A'	1494	1448	2.78
9	A'	1353	1311	2.90
10	A'	1277	1237	0.53
11	A'	1231	1194	0.13
12	A'	1119	1085	2.09
13	A'	1051	1018	0.13
14	A'	940	912	0.70
15	A'	883	856	2.22
16	A'	740	718	1.86
17	A'	588	570	0.46
18	A'	514	498	1.32
19	A'	251	243	1.30
20	A'	116	113	2.67
21	A"	3114	3019	14.85
22	A"	3056	2962	73.81
23	A"	1489	1443	1.33
24	A"	1275	1236	1.39
25	A"	1253	1215	0.34
26	A"	1237	1200	0.20
27	A"	1205	1168	0.21
28	A"	1029	998	0.00
29	A"	941	912	0.54
30	A"	925	897	2.45
31	A"	780	756	0.70
32	A"	525	509	0.17
33	A"	176	171	4.06

Atom	x (Å)	y (Å)	z (Å)
N1	1.647	2.115	0.000
C2	0.745	1.377	0.000
C3	-0.365	0.410	0.000
C4	-0.848	-1.723	0.000
C5	-0.365	-0.718	1.098
C6	-0.365	-0.718	-1.098
H7	-1.313	0.961	0.000
H8	-1.938	-1.838	0.000
H9	-0.390	-2.718	0.000
H10	0.652	-0.938	1.440
H11	-1.008	-0.550	1.968
H12	0.652	-0.938	-1.440
H13	-1.008	-0.550	-1.968

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1656	2.6368	4.5778	3.6438	3.6438	3.1771	5.3368	5.2448	3.5193	4.2455	3.5193	4.2455
C2	1.1656		1.4714	3.4851	2.6121	2.6121	2.0998	4.1875	4.2490	2.7277	3.2647	2.7277	3.2647
C3	2.6368	1.4714		2.1876	1.5740	1.5740	1.0968	2.7444	3.1285	2.2194	2.2822	2.2194	2.2822
C4	4.5778	3.4851	2.1876		1.5649	1.5649	2.7243	1.0967	1.0951	2.2228	2.2965	2.2228	2.2965
C5	3.6438	2.6121	1.5740	1.5649		2.1951	2.2187	2.2217	2.2817	1.0952	1.0952	2.7429	3.1366
C6	3.6438	2.6121	1.5740	1.5649	2.1951		2.2187	2.2217	2.2817	2.7429	3.1366	1.0952	1.0952
H7	3.1771	2.0998	1.0968	2.7243	2.2187	2.2187		2.8679	3.7931	3.0890	2.4997	3.0890	2.4997
H8	5.3368	4.1875	2.7444	1.0967	2.2217	2.2217	2.8679		1.7812	3.0976	2.5290	3.0976	2.5290
H9	5.2448	4.2490	3.1285	1.0951	2.2817	2.2817	3.7931	1.7812		2.5158	2.9924	2.5158	2.9924
H10	3.5193	2.7277	2.2194	2.2228	1.0952	2.7429	3.0890	3.0976	2.5158		1.7844	2.8809	3.8108
H11	4.2455	3.2647	2.2822	2.2965	1.0952	3.1366	2.4997	2.5290	2.9924	1.7844		3.8108	3.9354
H12	3.5193	2.7277	2.2194	2.2228	2.7429	1.0952	3.0890	3.0976	2.5158	2.8809	3.8108		1.7844
H13	4.2455	3.2647	2.2822	2.2965	3.1366	1.0952	2.4997	2.5290	2.9924	3.8108	3.9354	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.277	C2	C3	C5	118.079
C2	C3	C6	118.079	C2	C3	H7	108.821
C3	C5	C4	88.365	C3	C5	H10	111.241
C3	C5	H11	116.376	C3	C6	C4	88.365
C3	C6	H12	111.241	C3	C6	H13	116.376
C4	C5	H10	112.154	C4	C5	H11	118.315
C4	C6	H12	112.154	C4	C6	H13	118.315
C5	C3	C6	88.421	C5	C3	H7	111.090
C5	C4	C6	89.074	C5	C4	H8	111.975
C5	C4	H9	117.034	C6	C3	H7	111.090
C6	C4	H8	111.975	C6	C4	H9	117.034
H8	C4	H9	108.717	H10	C5	H11	109.109
H12	C6	H13	109.109

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/CEP-121G*

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	0.025
2	C	-0.325
3	C	0.179
4	C	-0.249
5	C	-0.461
6	C	-0.461
7	H	0.217
8	H	0.158
9	H	0.181
10	H	0.185
11	H	0.183
12	H	0.185
13	H	0.183

	x	y	z	Total
	-3.031	-3.074	0.000	4.317
CHELPG
AIM
ESP

	x	y	z
x	8.641	1.900	0.000
y	1.900	9.497	0.000
z	0.000	0.000	7.751

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)