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	hartrees
Energy at 0K	-249.472019
Energy at 298.15K	-249.479891
Nuclear repulsion energy	210.597159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3031	39.71
2	A'	3119	3009	9.26
3	A'	3079	2971	1.62
4	A'	3070	2962	6.86
5	A'	3068	2960	24.72
6	A'	2352	2270	14.96
7	A'	1509	1456	0.77
8	A'	1488	1436	2.67
9	A'	1354	1307	2.22
10	A'	1282	1237	0.78
11	A'	1238	1194	0.17
12	A'	1126	1087	1.80
13	A'	1074	1036	0.03
14	A'	959	925	0.44
15	A'	897	865	1.50
16	A'	750	724	1.38
17	A'	593	572	1.03
18	A'	531	512	0.49
19	A'	263	254	2.26
20	A'	123	118	2.80
21	A"	3133	3023	11.46
22	A"	3075	2968	45.10
23	A"	1480	1428	1.16
24	A"	1280	1235	0.84
25	A"	1260	1215	0.06
26	A"	1244	1200	0.15
27	A"	1209	1167	0.22
28	A"	1029	993	0.11
29	A"	948	915	0.18
30	A"	938	905	1.36
31	A"	787	760	0.90
32	A"	545	526	0.07
33	A"	182	176	4.97

Atom	x (Å)	y (Å)	z (Å)
N1	1.611	2.122	0.000
C2	0.732	1.370	0.000
C3	-0.352	0.403	0.000
C4	-0.843	-1.712	0.000
C5	-0.352	-0.720	1.087
C6	-0.352	-0.720	-1.087
H7	-1.306	0.937	0.000
H8	-1.932	-1.808	0.000
H9	-0.405	-2.711	0.000
H10	0.665	-0.944	1.418
H11	-0.981	-0.553	1.963
H12	0.665	-0.944	-1.418
H13	-0.981	-0.553	-1.963

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1566	2.6089	4.5520	3.6207	3.6207	3.1479	5.2916	5.2369	3.5073	4.2104	3.5073	4.2104
C2	1.1566		1.4525	3.4612	2.5931	2.5931	2.0832	4.1473	4.2368	2.7142	3.2382	2.7142	3.2382
C3	2.6089	1.4525		2.1711	1.5629	1.5629	1.0939	2.7180	3.1145	2.2036	2.2721	2.2036	2.2721
C4	4.5520	3.4612	2.1711		1.5518	1.5518	2.6896	1.0934	1.0911	2.2080	2.2835	2.2080	2.2835
C5	3.6207	2.5931	1.5629	1.5518		2.1747	2.2000	2.2058	2.2696	1.0922	1.0912	2.7127	3.1188
C6	3.6207	2.5931	1.5629	1.5518	2.1747		2.2000	2.2058	2.2696	2.7127	3.1188	1.0922	1.0912
H7	3.1479	2.0832	1.0939	2.6896	2.2000	2.2000		2.8164	3.7583	3.0713	2.4859	3.0713	2.4859
H8	5.2916	4.1473	2.7180	1.0934	2.2058	2.2058	2.8164		1.7740	3.0829	2.5164	3.0829	2.5164
H9	5.2369	4.2368	3.1145	1.0911	2.2696	2.2696	3.7583	1.7740		2.5061	2.9735	2.5061	2.9735
H10	3.5073	2.7142	2.2036	2.2080	1.0922	2.7127	3.0713	3.0829	2.5061		1.7777	2.8353	3.7802
H11	4.2104	3.2382	2.2721	2.2835	1.0912	3.1188	2.4859	2.5164	2.9735	1.7777		3.7802	3.9254
H12	3.5073	2.7142	2.2036	2.2080	2.7127	1.0922	3.0713	3.0829	2.5061	2.8353	3.7802		1.7777
H13	4.2104	3.2382	2.2721	2.2835	3.1188	1.0912	2.4859	2.5164	2.9735	3.7802	3.9254	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.795	C2	C3	C5	118.578
C2	C3	C6	118.578	C2	C3	H7	108.976
C3	C5	C4	88.380	C3	C5	H10	110.949
C3	C5	H11	116.638	C3	C6	C4	88.380
C3	C6	H12	110.949	C3	C6	H13	116.638
C4	C5	H10	112.076	C4	C5	H11	118.490
C4	C6	H12	112.076	C4	C6	H13	118.490
C5	C3	C6	88.171	C5	C3	H7	110.559
C5	C4	C6	88.963	C5	C4	H8	111.831
C5	C4	H9	117.286	C6	C3	H7	110.559
C6	C4	H8	111.831	C6	C4	H9	117.286
H8	C4	H9	108.606	H10	C5	H11	109.021
H12	C6	H13	109.021

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.326
2	C	0.261
3	C	-0.120
4	C	-0.216
5	C	-0.218
6	C	-0.218
7	H	0.124
8	H	0.113
9	H	0.113
10	H	0.128
11	H	0.116
12	H	0.128
13	H	0.116

	x	y	z	Total
	-2.897	-3.009	0.000	4.177
CHELPG
AIM
ESP

	x	y	z
x	8.046	1.751	0.000
y	1.751	8.913	0.000
z	0.000	0.000	7.148

<r²>	157.611
(<r²>)^1/2	12.554

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)