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	hartrees
Energy at 0K	-249.397750
Energy at 298.15K	-249.405480
Nuclear repulsion energy	209.032373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3044	65.82
2	A'	3026	3018	12.60
3	A'	2996	2988	1.39
4	A'	2984	2976	36.47
5	A'	2980	2973	6.30
6	A'	2244	2238	13.03
7	A'	1488	1484	0.88
8	A'	1467	1464	3.57
9	A'	1329	1325	1.17
10	A'	1245	1242	0.98
11	A'	1207	1204	0.05
12	A'	1100	1098	1.74
13	A'	1032	1029	0.02
14	A'	922	920	0.72
15	A'	865	863	1.45
16	A'	733	731	1.63
17	A'	584	582	0.70
18	A'	514	513	0.88
19	A'	254	253	1.37
20	A'	120	120	2.58
21	A"	3043	3035	12.81
22	A"	2992	2984	65.41
23	A"	1460	1456	2.69
24	A"	1245	1242	1.91
25	A"	1227	1224	0.31
26	A"	1210	1207	0.32
27	A"	1178	1175	0.68
28	A"	998	996	0.18
29	A"	911	908	0.72
30	A"	903	900	1.37
31	A"	777	775	0.76
32	A"	525	524	0.01
33	A"	177	177	4.02

Atom	x (Å)	y (Å)	z (Å)
N1	1.618	2.137	0.000
C2	0.728	1.383	0.000
C3	-0.357	0.410	0.000
C4	-0.828	-1.732	0.000
C5	-0.357	-0.724	1.098
C6	-0.357	-0.724	-1.098
H7	-1.319	0.944	0.000
H8	-1.920	-1.863	0.000
H9	-0.359	-2.724	0.000
H10	0.661	-0.936	1.451
H11	-1.008	-0.559	1.966
H12	0.661	-0.936	-1.451
H13	-1.008	-0.559	-1.966

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1662	2.6238	4.5777	3.6459	3.6459	3.1705	5.3398	5.2482	3.5309	4.2461	3.5309	4.2461
C2	1.1662		1.4579	3.4827	2.6123	2.6123	2.0940	4.1890	4.2493	2.7368	3.2637	2.7368	3.2637
C3	2.6238	1.4579		2.1931	1.5782	1.5782	1.1005	2.7578	3.1341	2.2252	2.2863	2.2252	2.2863
C4	4.5777	3.4827	2.1931		1.5633	1.5633	2.7206	1.0992	1.0974	2.2259	2.2966	2.2259	2.2966
C5	3.6459	2.6123	1.5782	1.5633		2.1958	2.2164	2.2235	2.2818	1.0978	1.0975	2.7525	3.1367
C6	3.6459	2.6123	1.5782	1.5633	2.1958		2.2164	2.2235	2.2818	2.7525	3.1367	1.0978	1.0975
H7	3.1705	2.0940	1.1005	2.7206	2.2164	2.2164		2.8699	3.7916	3.0917	2.4940	3.0917	2.4940
H8	5.3398	4.1890	2.7578	1.0992	2.2235	2.2235	2.8699		1.7826	3.1017	2.5291	3.1017	2.5291
H9	5.2482	4.2493	3.1341	1.0974	2.2818	2.2818	3.7916	1.7826		2.5183	2.9959	2.5183	2.9959
H10	3.5309	2.7368	2.2252	2.2259	1.0978	2.7525	3.0917	3.1017	2.5183		1.7865	2.9015	3.8211
H11	4.2461	3.2637	2.2863	2.2966	1.0975	3.1367	2.4940	2.5291	2.9959	1.7865		3.8211	3.9321
H12	3.5309	2.7368	2.2252	2.2259	2.7525	1.0978	3.0917	3.1017	2.5183	2.9015	3.8211		1.7865
H13	4.2461	3.2637	2.2863	2.2966	3.1367	1.0975	2.4940	2.5291	2.9959	3.8211	3.9321	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.354	C2	C3	C5	118.675
C2	C3	C6	118.675	C2	C3	H7	109.068
C3	C5	C4	88.550	C3	C5	H10	111.249
C3	C5	H11	116.246	C3	C6	C4	88.550
C3	C6	H12	111.249	C3	C6	H13	116.246
C4	C5	H10	112.362	C4	C5	H11	118.282
C4	C6	H12	112.362	C4	C6	H13	118.282
C5	C3	C6	88.161	C5	C3	H7	110.396
C5	C4	C6	89.227	C5	C4	H8	112.075
C5	C4	H9	117.016	C6	C3	H7	110.396
C6	C4	H8	112.075	C6	C4	H9	117.016
H8	C4	H9	108.483	H10	C5	H11	108.941
H12	C6	H13	108.941

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: BLYP/6-311G*

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	-0.194
2	C	0.077
3	C	-0.251
4	C	-0.395
5	C	-0.366
6	C	-0.366
7	H	0.230
8	H	0.202
9	H	0.207
10	H	0.216
11	H	0.211
12	H	0.216
13	H	0.211

	x	y	z	Total
	-2.865	-2.975	0.000	4.130
CHELPG
AIM
ESP

	x	y	z
x	8.492	1.935	0.000
y	1.935	9.484	0.000
z	0.000	0.000	7.608

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)