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	hartrees
Energy at 0K	-249.460539
Energy at 298.15K	-249.468462
HF Energy	-249.460539
Nuclear repulsion energy	211.794936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3031	36.99
2	A'	3149	3012	9.76
3	A'	3110	2975	2.75
4	A'	3101	2966	0.65
5	A'	3093	2959	28.24
6	A'	2385	2281	20.59
7	A'	1516	1451	0.72
8	A'	1490	1425	4.97
9	A'	1377	1317	2.44
10	A'	1292	1236	1.08
11	A'	1249	1195	0.19
12	A'	1132	1083	2.04
13	A'	1089	1042	0.04
14	A'	970	928	0.76
15	A'	907	868	1.56
16	A'	761	728	1.48
17	A'	587	562	0.95
18	A'	538	514	0.50
19	A'	257	246	2.21
20	A'	131	126	3.23
21	A"	3160	3023	14.95
22	A"	3099	2965	39.77
23	A"	1478	1414	3.77
24	A"	1278	1222	3.09
25	A"	1269	1214	0.26
26	A"	1249	1195	0.40
27	A"	1212	1160	0.23
28	A"	1049	1003	0.01
29	A"	963	921	0.24
30	A"	949	908	2.20
31	A"	783	749	0.96
32	A"	549	525	0.03
33	A"	178	171	5.35

Atom	x (Å)	y (Å)	z (Å)
N1	1.620	2.095	0.000
C2	0.737	1.362	0.000
C3	-0.350	0.399	0.000
C4	-0.863	-1.691	0.000
C5	-0.350	-0.715	1.079
C6	-0.350	-0.715	-1.079
H7	-1.299	0.933	0.000
H8	-1.950	-1.751	0.000
H9	-0.454	-2.698	0.000
H10	0.667	-0.952	1.384
H11	-0.959	-0.544	1.963
H12	0.667	-0.952	-1.384
H13	-0.959	-0.544	-1.963

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1477	2.5989	4.5272	3.5970	3.5970	3.1416	5.2474	5.2226	3.4797	4.1794	3.4797	4.1794
C2	1.1477		1.4515	3.4467	2.5805	2.5805	2.0801	4.1121	4.2316	2.6978	3.2188	2.6978	3.2188
C3	2.5989	1.4515		2.1525	1.5512	1.5512	1.0890	2.6806	3.0997	2.1858	2.2614	2.1858	2.2614
C4	4.5272	3.4467	2.1525		1.5429	1.5429	2.6605	1.0890	1.0871	2.1915	2.2758	2.1915	2.2758
C5	3.5970	2.5805	1.5512	1.5429		2.1582	2.1868	2.1906	2.2605	1.0880	1.0872	2.6757	3.1072
C6	3.5970	2.5805	1.5512	1.5429	2.1582		2.1868	2.1906	2.2605	2.6757	3.1072	1.0880	1.0872
H7	3.1416	2.0801	1.0890	2.6605	2.1868	2.1868		2.7623	3.7288	3.0557	2.4799	3.0557	2.4799
H8	5.2474	4.1121	2.6806	1.0890	2.1906	2.1906	2.7623		1.7707	3.0665	2.5084	3.0665	2.5084
H9	5.2226	4.2316	3.0997	1.0871	2.2605	2.2605	3.7288	1.7707		2.4945	2.9584	2.4945	2.9584
H10	3.4797	2.6978	2.1858	2.1915	1.0880	2.6757	3.0557	3.0665	2.4945		1.7741	2.7687	3.7439
H11	4.1794	3.2188	2.2614	2.2758	1.0872	3.1072	2.4799	2.5084	2.9584	1.7741		3.7439	3.9258
H12	3.4797	2.6978	2.1858	2.1915	2.6757	1.0880	3.0557	3.0665	2.4945	2.7687	3.7439		1.7741
H13	4.1794	3.2188	2.2614	2.2758	3.1072	1.0872	2.4799	2.5084	2.9584	3.7439	3.9258	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.105	C2	C3	C5	118.455
C2	C3	C6	118.455	C2	C3	H7	109.092
C3	C5	C4	88.165	C3	C5	H10	110.603
C3	C5	H11	116.890	C3	C6	C4	88.165
C3	C6	H12	110.603	C3	C6	H13	116.890
C4	C5	H10	111.646	C4	C5	H11	118.810
C4	C6	H12	111.646	C4	C6	H13	118.810
C5	C3	C6	88.158	C5	C3	H7	110.624
C5	C4	C6	88.762	C5	C4	H8	111.515
C5	C4	H9	117.477	C6	C3	H7	110.624
C6	C4	H8	111.515	C6	C4	H9	117.477
H8	C4	H9	108.919	H10	C5	H11	109.293
H12	C6	H13	109.293

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.821
2	C	0.361
3	C	0.255
4	C	-0.535
5	C	-0.510
6	C	-0.510
7	H	0.145
8	H	0.171
9	H	0.346
10	H	0.221
11	H	0.328
12	H	0.221
13	H	0.328

	x	y	z	Total
	-3.087	-3.141	0.000	4.404
CHELPG
AIM
ESP

	x	y	z
x	8.951	1.801	0.000
y	1.801	10.022	0.000
z	0.000	0.000	8.334

<r²>	166.580
(<r²>)^1/2	12.907

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)