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	hartrees
Energy at 0K	-247.919584
Energy at 298.15K	-247.927811
HF Energy	-247.919584
Nuclear repulsion energy	212.372901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	2955	65.05
2	A'	3242	2933	15.99
3	A'	3221	2914	3.59
4	A'	3208	2902	0.87
5	A'	3194	2889	36.65
6	A'	2574	2328	28.22
7	A'	1641	1484	0.87
8	A'	1610	1456	3.27
9	A'	1487	1345	5.12
10	A'	1405	1271	0.89
11	A'	1344	1216	0.24
12	A'	1230	1113	1.66
13	A'	1134	1026	0.76
14	A'	1014	917	0.61
15	A'	970	877	3.08
16	A'	802	725	2.32
17	A'	636	576	0.87
18	A'	571	516	1.29
19	A'	293	265	3.30
20	A'	141	127	3.81
21	A"	3255	2945	19.17
22	A"	3204	2898	57.33
23	A"	1606	1453	1.75
24	A"	1403	1269	1.74
25	A"	1377	1245	0.06
26	A"	1365	1235	0.45
27	A"	1314	1189	0.05
28	A"	1128	1020	0.00
29	A"	1021	923	0.46
30	A"	994	899	1.65
31	A"	850	769	0.63
32	A"	594	537	0.28
33	A"	200	180	6.84

Atom	x (Å)	y (Å)	z (Å)
N1	1.600	2.102	0.000
C2	0.746	1.365	0.000
C3	-0.348	0.394	0.000
C4	-0.857	-1.694	0.000
C5	-0.348	-0.716	1.079
C6	-0.348	-0.716	-1.079
H7	-1.282	0.937	0.000
H8	-1.937	-1.766	0.000
H9	-0.442	-2.691	0.000
H10	0.658	-0.952	1.395
H11	-0.963	-0.547	1.950
H12	0.658	-0.952	-1.395
H13	-0.963	-0.547	-1.950

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1278	2.5907	4.5217	3.5911	3.5911	3.1088	5.2410	5.2103	3.4878	4.1697	3.4878	4.1697
C2	1.1278		1.4629	3.4537	2.5864	2.5864	2.0731	4.1232	4.2270	2.7068	3.2216	2.7068	3.2216
C3	2.5907	1.4629		2.1490	1.5472	1.5472	1.0809	2.6812	3.0865	2.1843	2.2508	2.1843	2.2508
C4	4.5217	3.4537	2.1490		1.5426	1.5426	2.6651	1.0822	1.0799	2.1890	2.2652	2.1890	2.2652
C5	3.5911	2.5864	1.5472	1.5426		2.1571	2.1833	2.1888	2.2530	1.0809	1.0800	2.6811	3.0952
C6	3.5911	2.5864	1.5472	1.5426	2.1571		2.1833	2.1888	2.2530	2.6811	3.0952	1.0809	1.0800
H7	3.1088	2.0731	1.0809	2.6651	2.1833	2.1833		2.7809	3.7241	3.0466	2.4712	3.0466	2.4712
H8	5.2410	4.1232	2.6812	1.0822	2.1888	2.1888	2.7809		1.7576	3.0563	2.4977	3.0563	2.4977
H9	5.2103	4.2270	3.0865	1.0799	2.2530	2.2530	3.7241	1.7576		2.4863	2.9451	2.4863	2.9451
H10	3.4878	2.7068	2.1843	2.1890	1.0809	2.6811	3.0466	3.0563	2.4863		1.7604	2.7909	3.7397
H11	4.1697	3.2216	2.2508	2.2652	1.0800	3.0952	2.4712	2.4977	2.9451	1.7604		3.7397	3.9006
H12	3.4878	2.7068	2.1843	2.1890	2.6811	1.0809	3.0466	3.0563	2.4863	2.7909	3.7397		1.7604
H13	4.1697	3.2216	2.2508	2.2652	3.0952	1.0800	2.4712	2.4977	2.9451	3.7397	3.9006	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.184	C2	C3	C5	118.433
C2	C3	C6	118.433	C2	C3	H7	108.229
C3	C5	C4	88.135	C3	C5	H10	111.193
C3	C5	H11	116.788	C3	C6	C4	88.135
C3	C6	H12	111.193	C3	C6	H13	116.788
C4	C5	H10	111.896	C4	C5	H11	118.404
C4	C6	H12	111.896	C4	C6	H13	118.404
C5	C3	C6	88.389	C5	C3	H7	111.113
C5	C4	C6	88.717	C5	C4	H8	111.795
C5	C4	H9	117.332	C6	C3	H7	111.113
C6	C4	H8	111.795	C6	C4	H9	117.332
H8	C4	H9	108.761	H10	C5	H11	109.105
H12	C6	H13	109.105

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: HF/daug-cc-pVTZ

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	-1.561
2	C	1.350
3	C	0.302
4	C	-0.932
5	C	-0.995
6	C	-0.995
7	H	0.067
8	H	0.455
9	H	0.672
10	H	0.340
11	H	0.479
12	H	0.340
13	H	0.479

	x	y	z	Total
	-3.185	-3.289	0.000	4.578
CHELPG
AIM
ESP

	x	y	z
x	8.385	1.610	0.000
y	1.610	9.425	0.000
z	0.000	0.000	7.926

<r²>	166.629
(<r²>)^1/2	12.908

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)