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	hartrees
Energy at 0K	-249.345387
Energy at 298.15K	-249.353293
Nuclear repulsion energy	211.498498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3032	34.70
2	A'	3156	3013	9.91
3	A'	3108	2967	2.53
4	A'	3099	2959	3.98
5	A'	3097	2957	24.68
6	A'	2382	2274	15.63
7	A'	1520	1451	0.95
8	A'	1492	1425	4.33
9	A'	1362	1301	2.08
10	A'	1285	1227	0.70
11	A'	1245	1189	0.27
12	A'	1130	1079	2.26
13	A'	1095	1046	0.09
14	A'	981	936	0.72
15	A'	912	871	1.88
16	A'	760	725	1.39
17	A'	580	553	1.32
18	A'	534	510	0.70
19	A'	271	259	1.55
20	A'	134	128	3.05
21	A"	3168	3025	13.94
22	A"	3104	2964	40.27
23	A"	1485	1418	1.71
24	A"	1286	1228	2.09
25	A"	1260	1203	0.38
26	A"	1245	1188	0.23
27	A"	1213	1158	0.36
28	A"	1049	1001	0.01
29	A"	966	922	0.01
30	A"	958	915	2.39
31	A"	793	757	1.49
32	A"	544	519	0.01
33	A"	180	172	4.67

Atom	x (Å)	y (Å)	z (Å)
N1	1.615	2.122	0.000
C2	0.737	1.364	0.000
C3	-0.339	0.390	0.000
C4	-0.889	-1.683	0.000
C5	-0.339	-0.727	1.075
C6	-0.339	-0.727	-1.075
H7	-1.297	0.918	0.000
H8	-1.981	-1.697	0.000
H9	-0.525	-2.710	0.000
H10	0.683	-0.985	1.358
H11	-0.928	-0.550	1.976
H12	0.683	-0.985	-1.358
H13	-0.928	-0.550	-1.976

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1600	2.6118	4.5548	3.6182	3.6182	3.1510	5.2458	5.2850	3.5167	4.1847	3.5167	4.1847
C2	1.1600		1.4520	3.4534	2.5855	2.5855	2.0822	4.0937	4.2652	2.7137	3.2155	2.7137	3.2155
C3	2.6118	1.4520		2.1440	1.5496	1.5496	1.0935	2.6551	3.1056	2.1859	2.2656	2.1859	2.2656
C4	4.5548	3.4534	2.1440		1.5397	1.5397	2.6327	1.0926	1.0903	2.1909	2.2775	2.1909	2.2775
C5	3.6182	2.5855	1.5496	1.5397		2.1493	2.1857	2.1890	2.2636	1.0914	1.0904	2.6512	3.1115
C6	3.6182	2.5855	1.5496	1.5397	2.1493		2.1857	2.1890	2.2636	2.6512	3.1115	1.0914	1.0904
H7	3.1510	2.0822	1.0935	2.6327	2.1857	2.1857		2.7032	3.7098	3.0632	2.4892	3.0632	2.4892
H8	5.2458	4.0937	2.6551	1.0926	2.1890	2.1890	2.7032		1.7746	3.0735	2.5154	3.0735	2.5154
H9	5.2850	4.2652	3.1056	1.0903	2.2636	2.2636	3.7098	1.7746		2.5057	2.9549	2.5057	2.9549
H10	3.5167	2.7137	2.1859	2.1909	1.0914	2.6512	3.0632	3.0735	2.5057		1.7785	2.7161	3.7276
H11	4.1847	3.2155	2.2656	2.2775	1.0904	3.1115	2.4892	2.5154	2.9549	1.7785		3.7276	3.9513
H12	3.5167	2.7137	2.1859	2.1909	2.6512	1.0914	3.0632	3.0735	2.5057	2.7161	3.7276		1.7785
H13	4.1847	3.2155	2.2656	2.2775	3.1115	1.0904	2.4892	2.5154	2.9549	3.7276	3.9513	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.666	C2	C3	C5	118.907
C2	C3	C6	118.907	C2	C3	H7	108.958
C3	C5	C4	87.897	C3	C5	H10	110.519
C3	C5	H11	117.159	C3	C6	C4	87.897
C3	C6	H12	110.519	C3	C6	H13	117.159
C4	C5	H10	111.619	C4	C5	H11	118.987
C4	C6	H12	111.619	C4	C6	H13	118.987
C5	C3	C6	87.813	C5	C3	H7	110.379
C5	C4	C6	88.529	C5	C4	H8	111.396
C5	C4	H9	117.776	C6	C3	H7	110.379
C6	C4	H8	111.396	C6	C4	H9	117.776
H8	C4	H9	108.776	H10	C5	H11	109.201
H12	C6	H13	109.201

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B1B95/6-31G**

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	-0.464
2	C	0.331
3	C	-0.194
4	C	-0.243
5	C	-0.216
6	C	-0.216
7	H	0.171
8	H	0.133
9	H	0.130
10	H	0.147
11	H	0.136
12	H	0.147
13	H	0.136

	x	y	z	Total
	-2.876	-3.029	0.000	4.177
CHELPG
AIM
ESP

	x	y	z
x	7.906	1.797	0.000
y	1.797	8.617	0.000
z	0.000	0.000	6.828

<r²>	154.623
(<r²>)^1/2	12.435

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)