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	hartrees
Energy at 0K	-249.553043
Energy at 298.15K	-249.560923
HF Energy	-249.553043
Nuclear repulsion energy	211.120026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3017	40.02
2	A'	3111	2994	10.42
3	A'	3076	2961	1.30
4	A'	3066	2951	3.30
5	A'	3064	2950	28.06
6	A'	2343	2255	19.13
7	A'	1515	1458	0.99
8	A'	1493	1437	3.66
9	A'	1362	1311	1.88
10	A'	1283	1235	0.82
11	A'	1239	1193	0.11
12	A'	1130	1088	1.56
13	A'	1070	1030	0.02
14	A'	955	919	0.64
15	A'	896	862	1.44
16	A'	753	725	1.52
17	A'	595	573	0.83
18	A'	531	511	0.63
19	A'	263	253	1.99
20	A'	124	119	3.02
21	A"	3125	3009	12.65
22	A"	3072	2957	46.01
23	A"	1486	1430	2.88
24	A"	1282	1234	2.39
25	A"	1265	1217	0.00
26	A"	1243	1197	0.60
27	A"	1212	1167	0.32
28	A"	1032	993	0.05
29	A"	947	912	0.44
30	A"	934	899	1.57
31	A"	794	764	0.77
32	A"	543	523	0.01
33	A"	182	175	5.03

Atom	x (Å)	y (Å)	z (Å)
N1	1.607	2.118	0.000
C2	0.730	1.371	0.000
C3	-0.349	0.399	0.000
C4	-0.848	-1.706	0.000
C5	-0.349	-0.720	1.084
C6	-0.349	-0.720	-1.084
H7	-1.302	0.929	0.000
H8	-1.935	-1.782	0.000
H9	-0.429	-2.710	0.000
H10	0.667	-0.950	1.400
H11	-0.965	-0.554	1.965
H12	0.667	-0.950	-1.400
H13	-0.965	-0.554	-1.965

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1519	2.6037	4.5446	3.6135	3.6135	3.1420	5.2687	5.2404	3.5010	4.1975	3.5010	4.1975
C2	1.1519		1.4521	3.4584	2.5911	2.5911	2.0790	4.1288	4.2431	2.7115	3.2316	2.7115	3.2316
C3	2.6037	1.4521		2.1635	1.5584	1.5584	1.0904	2.6971	3.1104	2.1934	2.2697	2.1934	2.2697
C4	4.5446	3.4584	2.1635		1.5482	1.5482	2.6738	1.0897	1.0881	2.1971	2.2812	2.1971	2.2812
C5	3.6135	2.5911	1.5584	1.5482		2.1685	2.1918	2.1955	2.2676	1.0884	1.0883	2.6934	3.1159
C6	3.6135	2.5911	1.5584	1.5482	2.1685		2.1918	2.1955	2.2676	2.6934	3.1159	1.0884	1.0883
H7	3.1420	2.0790	1.0904	2.6738	2.1918	2.1918		2.7842	3.7424	3.0605	2.4851	3.0605	2.4851
H8	5.2687	4.1288	2.6971	1.0897	2.1955	2.1955	2.7842		1.7690	3.0700	2.5124	3.0700	2.5124
H9	5.2404	4.2431	3.1104	1.0881	2.2676	2.2676	3.7424	1.7690		2.5020	2.9665	2.5020	2.9665
H10	3.5010	2.7115	2.1934	2.1971	1.0884	2.6934	3.0605	3.0700	2.5020		1.7727	2.7990	3.7610
H11	4.1975	3.2316	2.2697	2.2812	1.0883	3.1159	2.4851	2.5124	2.9665	1.7727		3.7610	3.9310
H12	3.5010	2.7115	2.1934	2.1971	2.6934	1.0884	3.0605	3.0700	2.5020	2.7990	3.7610		1.7727
H13	4.1975	3.2316	2.2697	2.2812	3.1159	1.0883	2.4851	2.5124	2.9665	3.7610	3.9310	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.393	C2	C3	C5	118.750
C2	C3	C6	118.750	C2	C3	H7	108.878
C3	C5	C4	88.283	C3	C5	H10	110.681
C3	C5	H11	116.978	C3	C6	C4	88.283
C3	C6	H12	110.681	C3	C6	H13	116.978
C4	C5	H10	111.695	C4	C5	H11	118.792
C4	C6	H12	111.695	C4	C6	H13	118.792
C5	C3	C6	88.176	C5	C3	H7	110.433
C5	C4	C6	88.910	C5	C4	H8	111.489
C5	C4	H9	117.608	C6	C3	H7	110.433
C6	C4	H8	111.489	C6	C4	H9	117.608
H8	C4	H9	108.640	H10	C5	H11	109.062
H12	C6	H13	109.062

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/Def2TZVPP

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	0.024
2	C	-0.310
3	C	0.126
4	C	-0.125
5	C	-0.160
6	C	-0.160
7	H	0.095
8	H	0.076
9	H	0.083
10	H	0.088
11	H	0.086
12	H	0.088
13	H	0.086

	x	y	z	Total
	-3.025	-3.142	0.000	4.361
CHELPG
AIM
ESP

	x	y	z
x	8.766	1.901	0.000
y	1.901	9.887	0.000
z	0.000	0.000	8.075

<r²>	167.830
(<r²>)^1/2	12.955

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)