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	hartrees
Energy at 0K	-247.924970
Energy at 298.15K	-247.933209
HF Energy	-247.924970
Nuclear repulsion energy	212.381287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	2964	65.54
2	A'	3245	2941	15.84
3	A'	3223	2922	3.75
4	A'	3211	2911	0.86
5	A'	3197	2897	36.74
6	A'	2579	2337	26.11
7	A'	1641	1487	0.81
8	A'	1610	1459	3.27
9	A'	1487	1348	5.09
10	A'	1406	1274	0.78
11	A'	1344	1218	0.20
12	A'	1231	1116	1.64
13	A'	1134	1028	0.78
14	A'	1014	919	0.61
15	A'	970	879	3.15
16	A'	803	727	2.32
17	A'	638	578	0.83
18	A'	572	518	1.29
19	A'	293	266	3.13
20	A'	140	127	3.72
21	A"	3259	2954	19.16
22	A"	3207	2907	58.09
23	A"	1606	1456	1.73
24	A"	1404	1272	1.90
25	A"	1377	1248	0.08
26	A"	1365	1237	0.47
27	A"	1315	1192	0.05
28	A"	1128	1023	0.00
29	A"	1021	926	0.50
30	A"	995	902	1.73
31	A"	851	772	0.66
32	A"	595	540	0.23
33	A"	200	181	6.59

Atom	x (Å)	y (Å)	z (Å)
N1	1.588	2.109	0.000
C2	0.748	1.365	0.000
C3	-0.341	0.393	0.000
C4	-0.867	-1.688	0.000
C5	-0.341	-0.720	1.078
C6	-0.341	-0.720	-1.078
H7	-1.282	0.925	0.000
H8	-1.948	-1.734	0.000
H9	-0.477	-2.695	0.000
H10	0.667	-0.966	1.378
H11	-0.942	-0.549	1.959
H12	0.667	-0.966	-1.378
H13	-0.942	-0.549	-1.959

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1222	2.5825	4.5221	3.5901	3.5901	3.1044	5.2225	5.2296	3.4933	4.1593	3.4933	4.1593
C2	1.1222		1.4602	3.4541	2.5875	2.5875	2.0770	4.1077	4.2409	2.7087	3.2176	2.7087	3.2176
C3	2.5825	1.4602		2.1464	1.5490	1.5490	1.0805	2.6654	3.0909	2.1820	2.2546	2.1820	2.2546
C4	4.5221	3.4541	2.1464		1.5410	1.5410	2.6459	1.0818	1.0800	2.1849	2.2674	2.1849	2.2674
C5	3.5901	2.5875	1.5490	1.5410		2.1550	2.1799	2.1842	2.2540	1.0804	1.0800	2.6655	3.0998
C6	3.5901	2.5875	1.5490	1.5410	2.1550		2.1799	2.1842	2.2540	2.6655	3.0998	1.0804	1.0800
H7	3.1044	2.0770	1.0805	2.6459	2.1799	2.1799		2.7413	3.7086	3.0449	2.4748	3.0449	2.4748
H8	5.2225	4.1077	2.6654	1.0818	2.1842	2.1842	2.7413		1.7572	3.0541	2.5011	3.0541	2.5011
H9	5.2296	4.2409	3.0909	1.0800	2.2540	2.2540	3.7086	1.7572		2.4895	2.9429	2.4895	2.9429
H10	3.4933	2.7087	2.1820	2.1849	1.0804	2.6655	3.0449	3.0541	2.4895		1.7604	2.7553	3.7274
H11	4.1593	3.2176	2.2546	2.2674	1.0800	3.0998	2.4748	2.5011	2.9429	1.7604		3.7274	3.9177
H12	3.4933	2.7087	2.1820	2.1849	2.6655	1.0804	3.0449	3.0541	2.4895	2.7553	3.7274		1.7604
H13	4.1593	3.2176	2.2546	2.2674	3.0998	1.0800	2.4748	2.5011	2.9429	3.7274	3.9177	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.828	C2	C3	C5	118.568
C2	C3	C6	118.568	C2	C3	H7	108.747
C3	C5	C4	87.989	C3	C5	H10	110.901
C3	C5	H11	116.969	C3	C6	C4	87.989
C3	C6	H12	110.901	C3	C6	H13	116.969
C4	C5	H10	111.710	C4	C5	H11	118.732
C4	C6	H12	111.710	C4	C6	H13	118.732
C5	C3	C6	88.150	C5	C3	H7	110.733
C5	C4	C6	88.727	C5	C4	H8	111.568
C5	C4	H9	117.545	C6	C3	H7	110.733
C6	C4	H8	111.568	C6	C4	H9	117.545
H8	C4	H9	108.753	H10	C5	H11	109.150
H12	C6	H13	109.150

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: HF/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	-0.126
2	C	-0.247
3	C	0.247
4	C	-0.073
5	C	-0.131
6	C	-0.131
7	H	0.084
8	H	0.058
9	H	0.060
10	H	0.069
11	H	0.060
12	H	0.069
13	H	0.060

	x	y	z	Total
	-3.168	-3.276	0.000	4.557
CHELPG
AIM
ESP

	x	y	z
x	8.183	1.654	0.000
y	1.654	9.115	0.000
z	0.000	0.000	7.584

<r²>	166.589
(<r²>)^1/2	12.907

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)