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	hartrees
Energy at 0K	-249.408777
Energy at 298.15K	-249.416634
Nuclear repulsion energy	208.624726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3056	75.24
2	A'	3150	3028	9.27
3	A'	3100	2981	6.22
4	A'	3095	2975	6.52
5	A'	3086	2967	36.44
6	A'	2264	2177	20.20
7	A'	1528	1469	1.27
8	A'	1510	1452	6.15
9	A'	1361	1308	0.54
10	A'	1294	1243	3.91
11	A'	1240	1192	0.17
12	A'	1141	1097	4.57
13	A'	1085	1043	0.11
14	A'	960	923	2.60
15	A'	889	854	3.58
16	A'	765	736	5.21
17	A'	611	587	1.43
18	A'	527	506	2.83
19	A'	256	246	0.86
20	A'	115	110	2.43
21	A"	3166	3044	11.38
22	A"	3094	2975	61.78
23	A"	1505	1447	8.59
24	A"	1298	1247	4.06
25	A"	1280	1231	1.13
26	A"	1246	1197	1.19
27	A"	1219	1172	0.70
28	A"	1042	1002	0.00
29	A"	968	930	0.02
30	A"	947	911	6.36
31	A"	809	778	1.51
32	A"	539	518	0.67
33	A"	183	176	3.26

Atom	x (Å)	y (Å)	z (Å)
N1	1.638	2.135	0.000
C2	0.731	1.376	0.000
C3	-0.370	0.411	0.000
C4	-0.811	-1.741	0.000
C5	-0.370	-0.718	1.101
C6	-0.370	-0.718	-1.101
H7	-1.321	0.957	0.000
H8	-1.893	-1.912	0.000
H9	-0.302	-2.708	0.000
H10	0.639	-0.916	1.476
H11	-1.043	-0.560	1.948
H12	0.639	-0.916	-1.476
H13	-1.043	-0.560	-1.948

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1823	2.6461	4.5847	3.6578	3.6578	3.1849	5.3707	5.2175	3.5337	4.2715	3.5337	4.2715
C2	1.1823		1.4640	3.4777	2.6092	2.6092	2.0947	4.2069	4.2133	2.7280	3.2698	2.7280	3.2698
C3	2.6461	1.4640		2.1969	1.5766	1.5766	1.0964	2.7779	3.1204	2.2266	2.2784	2.2266	2.2784
C4	4.5847	3.4777	2.1969		1.5662	1.5662	2.7454	1.0956	1.0931	2.2269	2.2893	2.2269	2.2893
C5	3.6578	2.6092	1.5766	1.5662		2.2011	2.2179	2.2266	2.2757	1.0943	1.0933	2.7738	3.1257
C6	3.6578	2.6092	1.5766	1.5662	2.2011		2.2179	2.2266	2.2757	2.7738	3.1257	1.0943	1.0933
H7	3.1849	2.0947	1.0964	2.7454	2.2179	2.2179		2.9249	3.8041	3.0866	2.4845	3.0866	2.4845
H8	5.3707	4.2069	2.7779	1.0956	2.2266	2.2266	2.9249		1.7794	3.0950	2.5184	3.0950	2.5184
H9	5.2175	4.2133	3.1204	1.0931	2.2757	2.2757	3.8041	1.7794		2.5048	2.9926	2.5048	2.9926
H10	3.5337	2.7280	2.2266	2.2269	1.0943	2.7738	3.0866	3.0950	2.5048		1.7825	2.9513	3.8307
H11	4.2715	3.2698	2.2784	2.2893	1.0933	3.1257	2.4845	2.5184	2.9926	1.7825		3.8307	3.8955
H12	3.5337	2.7280	2.2266	2.2269	2.7738	1.0943	3.0866	3.0950	2.5048	2.9513	3.8307		1.7825
H13	4.2715	3.2698	2.2784	2.2893	3.1257	1.0933	2.4845	2.5184	2.9926	3.8307	3.8955	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.699	C2	C3	C5	118.159
C2	C3	C6	118.159	C2	C3	H7	108.942
C3	C5	C4	88.700	C3	C5	H10	111.675
C3	C5	H11	115.977	C3	C6	C4	88.700
C3	C6	H12	111.675	C3	C6	H13	115.977
C4	C5	H10	112.443	C4	C5	H11	117.715
C4	C6	H12	112.443	C4	C6	H13	117.715
C5	C3	C6	88.542	C5	C3	H7	110.865
C5	C4	C6	89.289	C5	C4	H8	112.336
C5	C4	H9	116.561	C6	C3	H7	110.865
C6	C4	H8	112.336	C6	C4	H9	116.561
H8	C4	H9	108.776	H10	C5	H11	109.137
H12	C6	H13	109.137

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/SDD

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	-0.015
2	C	-0.210
3	C	-0.077
4	C	-0.381
5	C	-0.439
6	C	-0.439
7	H	0.248
8	H	0.202
9	H	0.218
10	H	0.222
11	H	0.224
12	H	0.222
13	H	0.224

	x	y	z	Total
	-3.095	-3.147	0.000	4.414
CHELPG
AIM
ESP

	x	y	z
x	7.755	1.974	0.000
y	1.974	8.768	0.000
z	0.000	0.000	6.869

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)