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	hartrees
Energy at 0K	-249.388175
Energy at 298.15K	-249.396095
Nuclear repulsion energy	211.876845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3027	51.24
2	A'	3135	3005	13.57
3	A'	3093	2965	3.44
4	A'	3087	2959	1.62
5	A'	3081	2953	31.96
6	A'	2370	2272	16.14
7	A'	1522	1459	1.22
8	A'	1496	1434	5.52
9	A'	1369	1312	1.94
10	A'	1283	1229	1.55
11	A'	1248	1196	0.23
12	A'	1133	1086	2.14
13	A'	1097	1052	0.08
14	A'	979	938	0.99
15	A'	913	875	1.99
16	A'	758	727	1.54
17	A'	580	556	1.07
18	A'	536	514	0.84
19	A'	272	260	1.42
20	A'	133	127	3.04
21	A"	3149	3018	18.16
22	A"	3089	2961	50.63
23	A"	1488	1426	3.27
24	A"	1284	1231	3.20
25	A"	1259	1207	0.70
26	A"	1246	1194	0.33
27	A"	1213	1163	0.48
28	A"	1047	1004	0.01
29	A"	965	925	0.15
30	A"	956	917	2.82
31	A"	793	760	1.30
32	A"	549	526	0.00
33	A"	181	173	4.46

Atom	x (Å)	y (Å)	z (Å)
N1	1.610	2.113	0.000
C2	0.736	1.362	0.000
C3	-0.339	0.392	0.000
C4	-0.884	-1.681	0.000
C5	-0.339	-0.724	1.074
C6	-0.339	-0.724	-1.074
H7	-1.295	0.919	0.000
H8	-1.976	-1.701	0.000
H9	-0.516	-2.706	0.000
H10	0.681	-0.980	1.362
H11	-0.929	-0.548	1.972
H12	0.681	-0.980	-1.362
H13	-0.929	-0.548	-1.972

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1525	2.5997	4.5410	3.6056	3.6056	3.1415	5.2353	5.2675	3.5052	4.1734	3.5052	4.1734
C2	1.1525		1.4474	3.4480	2.5808	2.5808	2.0791	4.0912	4.2568	2.7102	3.2109	2.7102	3.2109
C3	2.5997	1.4474		2.1444	1.5493	1.5493	1.0922	2.6577	3.1037	2.1861	2.2633	2.1861	2.2633
C4	4.5410	3.4480	2.1444		1.5392	1.5392	2.6326	1.0914	1.0890	2.1904	2.2756	2.1904	2.2756
C5	3.6056	2.5808	1.5493	1.5392		2.1488	2.1838	2.1885	2.2618	1.0902	1.0892	2.6537	3.1086
C6	3.6056	2.5808	1.5493	1.5392	2.1488		2.1838	2.1885	2.2618	2.6537	3.1086	1.0902	1.0892
H7	3.1415	2.0791	1.0922	2.6326	2.1838	2.1838		2.7072	3.7080	3.0609	2.4850	3.0609	2.4850
H8	5.2353	4.0912	2.6577	1.0914	2.1885	2.1885	2.7072		1.7719	3.0715	2.5134	3.0715	2.5134
H9	5.2675	4.2568	3.1037	1.0890	2.2618	2.2618	3.7080	1.7719		2.5036	2.9532	2.5036	2.9532
H10	3.5052	2.7102	2.1861	2.1904	1.0902	2.6537	3.0609	3.0715	2.5036		1.7757	2.7240	3.7282
H11	4.1734	3.2109	2.2633	2.2756	1.0892	3.1086	2.4850	2.5134	2.9532	1.7757		3.7282	3.9450
H12	3.5052	2.7102	2.1861	2.1904	2.6537	1.0902	3.0609	3.0715	2.5036	2.7240	3.7282		1.7757
H13	4.1734	3.2109	2.2633	2.2756	3.1086	1.0892	2.4850	2.5134	2.9532	3.7282	3.9450	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.575	C2	C3	C5	118.866
C2	C3	C6	118.866	C2	C3	H7	109.101
C3	C5	C4	87.943	C3	C5	H10	110.631
C3	C5	H11	117.074	C3	C6	C4	87.943
C3	C6	H12	110.631	C3	C6	H13	117.074
C4	C5	H10	111.688	C4	C5	H11	118.951
C4	C6	H12	111.688	C4	C6	H13	118.951
C5	C3	C6	87.813	C5	C3	H7	110.327
C5	C4	C6	88.541	C5	C4	H8	111.464
C5	C4	H9	117.747	C6	C3	H7	110.327
C6	C4	H8	111.464	C6	C4	H9	117.747
H8	C4	H9	108.712	H10	C5	H11	109.131
H12	C6	H13	109.131

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B1B95/6-311G*

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	-0.256
2	C	0.152
3	C	-0.325
4	C	-0.453
5	C	-0.399
6	C	-0.399
7	H	0.263
8	H	0.230
9	H	0.229
10	H	0.245
11	H	0.234
12	H	0.245
13	H	0.234

	x	y	z	Total
	-2.897	-3.032	0.000	4.194
CHELPG
AIM
ESP

	x	y	z
x	8.183	1.823	0.000
y	1.823	9.020	0.000
z	0.000	0.000	7.303

<r²>	154.258
(<r²>)^1/2	12.420

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)