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	hartrees
Energy at 0K	-248.001088
Energy at 298.15K	-248.009065
Nuclear repulsion energy	209.872384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3066	23.31
2	A'	3164	3041	5.42
3	A'	3117	2996	1.64
4	A'	3111	2990	1.07
5	A'	3106	2985	20.83
6	A'	2344	2253	10.48
7	A'	1543	1483	1.20
8	A'	1523	1464	6.21
9	A'	1370	1316	0.05
10	A'	1295	1245	7.07
11	A'	1252	1203	0.28
12	A'	1135	1091	2.92
13	A'	1074	1033	0.20
14	A'	949	912	1.03
15	A'	896	862	2.72
16	A'	753	724	2.60
17	A'	615	591	1.90
18	A'	558	536	1.41
19	A'	275	264	0.99
20	A'	109	104	2.03
21	A"	3180	3056	7.48
22	A"	3112	2991	31.44
23	A"	1516	1457	7.46
24	A"	1300	1249	5.71
25	A"	1286	1236	0.15
26	A"	1254	1205	1.58
27	A"	1220	1173	2.21
28	A"	1054	1013	0.70
29	A"	951	914	0.63
30	A"	926	890	2.12
31	A"	795	764	1.59
32	A"	596	573	0.17
33	A"	205	197	2.78

Atom	x (Å)	y (Å)	z (Å)
N1	1.660	2.067	0.000
C2	0.742	1.348	0.000
C3	-0.371	0.432	0.000
C4	-0.838	-1.715	0.000
C5	-0.371	-0.701	1.100
C6	-0.371	-0.701	-1.100
H7	-1.323	0.974	0.000
H8	-1.926	-1.831	0.000
H9	-0.356	-2.694	0.000
H10	0.649	-0.909	1.432
H11	-1.029	-0.539	1.956
H12	0.649	-0.909	-1.432
H13	-1.029	-0.539	-1.956

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1661	2.6078	4.5332	3.6055	3.6055	3.1776	5.2968	5.1706	3.4540	4.2251	3.4540	4.2251
C2	1.1661		1.4419	3.4473	2.5788	2.5788	2.0988	4.1504	4.1891	2.6750	3.2443	2.6750	3.2443
C3	2.6078	1.4419		2.1976	1.5794	1.5794	1.0952	2.7456	3.1263	2.2115	2.2807	2.2115	2.2807
C4	4.5332	3.4473	2.1976		1.5679	1.5679	2.7323	1.0939	1.0912	2.2168	2.2902	2.2168	2.2902
C5	3.6055	2.5788	1.5794	1.5679		2.2010	2.2184	2.2148	2.2769	1.0929	1.0912	2.7385	3.1305
C6	3.6055	2.5788	1.5794	1.5679	2.2010		2.2184	2.2148	2.2769	2.7385	3.1305	1.0929	1.0912
H7	3.1776	2.0988	1.0952	2.7323	2.2184	2.2184		2.8685	3.7932	3.0798	2.4900	3.0798	2.4900
H8	5.2968	4.1504	2.7456	1.0939	2.2148	2.2148	2.8685		1.7918	3.0875	2.5096	3.0875	2.5096
H9	5.1706	4.1891	3.1263	1.0912	2.2769	2.2769	3.7932	1.7918		2.4998	2.9871	2.4998	2.9871
H10	3.4540	2.6750	2.2115	2.2168	1.0929	2.7385	3.0798	3.0875	2.4998		1.7966	2.8646	3.7991
H11	4.2251	3.2443	2.2807	2.2902	1.0912	3.1305	2.4900	2.5096	2.9871	1.7966		3.7991	3.9116
H12	3.4540	2.6750	2.2115	2.2168	2.7385	1.0929	3.0798	3.0875	2.4998	2.8646	3.7991		1.7966
H13	4.2251	3.2443	2.2807	2.2902	3.1305	1.0912	2.4900	2.5096	2.9871	3.7991	3.9116	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.578	C2	C3	C5	117.123
C2	C3	C6	117.123	C2	C3	H7	110.900
C3	C5	C4	88.571	C3	C5	H10	110.369
C3	C5	H11	116.093	C3	C6	C4	88.571
C3	C6	H12	110.369	C3	C6	H13	116.093
C4	C5	H10	111.596	C4	C5	H11	117.802
C4	C6	H12	111.596	C4	C6	H13	117.802
C5	C3	C6	88.335	C5	C3	H7	110.776
C5	C4	C6	89.157	C5	C4	H8	111.379
C5	C4	H9	116.662	C6	C3	H7	110.776
C6	C4	H8	111.379	C6	C4	H9	116.662
H8	C4	H9	110.170	H10	C5	H11	110.684
H12	C6	H13	110.684

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/3-21G

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	-0.501
2	C	0.369
3	C	-0.341
4	C	-0.435
5	C	-0.385
6	C	-0.385
7	H	0.276
8	H	0.230
9	H	0.225
10	H	0.245
11	H	0.228
12	H	0.245
13	H	0.228

	x	y	z	Total
	-2.837	-2.793	0.000	3.981
CHELPG
AIM
ESP

	x	y	z
x	7.447	1.679	0.000
y	1.679	7.911	0.000
z	0.000	0.000	6.322

<r²>	167.641
(<r²>)^1/2	12.948

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)