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	hartrees
Energy at 0K	-246.385021
Energy at 298.15K	-246.392578
Nuclear repulsion energy	206.865698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3114	0.61
2	A'	3479	3104	0.15
3	A'	3371	3008	0.46
4	A'	3365	3003	0.09
5	A'	3360	2998	0.79
6	A'	2376	2120	7.98
7	A'	1661	1482	0.14
8	A'	1643	1467	0.72
9	A'	1452	1296	1.21
10	A'	1400	1250	3.38
11	A'	1323	1180	0.02
12	A'	1198	1069	1.30
13	A'	1131	1010	0.17
14	A'	1038	926	0.41
15	A'	920	821	0.84
16	A'	812	724	2.41
17	A'	667	595	1.18
18	A'	522	466	0.66
19	A'	245	219	1.31
20	A'	88	78	1.27
21	A"	3485	3110	0.34
22	A"	3361	2999	0.57
23	A"	1637	1461	0.53
24	A"	1405	1254	0.26
25	A"	1362	1215	0.13
26	A"	1341	1196	0.13
27	A"	1320	1178	0.00
28	A"	1144	1021	0.08
29	A"	1060	946	0.00
30	A"	1031	920	0.47
31	A"	846	755	0.68
32	A"	542	484	0.00
33	A"	184	164	2.76

Atom	x (Å)	y (Å)	z (Å)
N1	1.671	2.128	0.000
C2	0.735	1.382	0.000
C3	-0.412	0.425	0.000
C4	-0.719	-1.775	0.000
C5	-0.412	-0.706	1.112
C6	-0.412	-0.706	-1.112
H7	-1.360	0.996	0.000
H8	-1.772	-2.098	0.000
H9	-0.066	-2.662	0.000
H10	0.580	-0.839	1.573
H11	-1.172	-0.583	1.900
H12	0.580	-0.839	-1.573
H13	-1.172	-0.583	-1.900

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1967	2.6903	4.5761	3.6886	3.6886	3.2355	5.4505	5.0950	3.5309	4.3637	3.5309	4.3637
C2	1.1967		1.4937	3.4752	2.6289	2.6289	2.1307	4.2886	4.1222	2.7258	3.3329	2.7258	3.3329
C3	2.6903	1.4937		2.2209	1.5860	1.5860	1.1071	2.8659	3.1060	2.2483	2.2811	2.2483	2.2811
C4	4.5761	3.4752	2.2209		1.5721	1.5721	2.8439	1.1016	1.1014	2.2441	2.2877	2.2441	2.2877
C5	3.6886	2.6289	1.5860	1.5721		2.2234	2.2434	2.2410	2.2759	1.1017	1.1018	2.8650	3.1083
C6	3.6886	2.6289	1.5860	1.5721	2.2234		2.2434	2.2410	2.2759	2.8650	3.1083	1.1017	1.1018
H7	3.2355	2.1307	1.1071	2.8439	2.2434	2.2434		3.1209	3.8800	3.0993	2.4776	3.0993	2.4776
H8	5.4505	4.2886	2.8659	1.1016	2.2410	2.2410	3.1209		1.7968	3.0967	2.5023	3.0967	2.5023
H9	5.0950	4.1222	3.1060	1.1014	2.2759	2.2759	3.8800	1.7968		2.4928	3.0253	2.4928	3.0253
H10	3.5309	2.7258	2.2483	2.2441	1.1017	2.8650	3.0993	3.0967	2.4928		1.8005	3.1459	3.8979
H11	4.3637	3.3329	2.2811	2.2877	1.1018	3.1083	2.4776	2.5023	3.0253	1.8005		3.8979	3.7993
H12	3.5309	2.7258	2.2483	2.2441	2.8650	1.1017	3.0993	3.0967	2.4928	3.1459	3.8979		1.8005
H13	4.3637	3.3329	2.2811	2.2877	3.1083	1.1018	2.4776	2.5023	3.0253	3.8979	3.7993	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.751	C2	C3	C5	117.184
C2	C3	C6	117.184	C2	C3	H7	109.114
C3	C5	C4	89.371	C3	C5	H10	112.295
C3	C5	H11	114.943	C3	C6	C4	89.371
C3	C6	H12	112.295	C3	C6	H13	114.943
C4	C5	H10	112.947	C4	C5	H11	116.538
C4	C6	H12	112.947	C4	C6	H13	116.538
C5	C3	C6	89.008	C5	C3	H7	111.585
C5	C4	C6	90.005	C5	C4	H8	112.699
C5	C4	H9	115.575	C6	C3	H7	111.585
C6	C4	H8	112.699	C6	C4	H9	115.575
H8	C4	H9	109.295	H10	C5	H11	109.583
H12	C6	H13	109.583

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/STO-3G

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	-0.193
2	C	0.056
3	C	-0.061
4	C	-0.134
5	C	-0.128
6	C	-0.128
7	H	0.100
8	H	0.078
9	H	0.078
10	H	0.086
11	H	0.080
12	H	0.086
13	H	0.080

	x	y	z	Total
	-2.369	-2.326	0.000	3.320
CHELPG
AIM
ESP

	x	y	z
x	4.582	1.249	0.000
y	1.249	4.865	0.000
z	0.000	0.000	3.566

<r²>	170.621
(<r²>)^1/2	13.062

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)