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	hartrees
Energy at 0K	-249.136338
Energy at 298.15K	-249.144076
Nuclear repulsion energy	209.658610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3049	34.42
2	A'	3070	3028	9.08
3	A'	3025	2983	1.58
4	A'	3015	2974	26.93
5	A'	3010	2969	3.29
6	A'	2270	2239	13.97
7	A'	1473	1452	1.00
8	A'	1449	1430	3.70
9	A'	1313	1295	1.37
10	A'	1239	1222	0.72
11	A'	1205	1188	0.16
12	A'	1092	1077	2.26
13	A'	1059	1045	0.01
14	A'	948	935	0.76
15	A'	879	867	1.34
16	A'	737	727	1.46
17	A'	569	561	1.48
18	A'	518	511	0.65
19	A'	257	254	1.27
20	A'	124	123	2.66
21	A"	3084	3042	12.39
22	A"	3021	2980	42.01
23	A"	1441	1421	1.66
24	A"	1241	1224	1.63
25	A"	1217	1200	0.44
26	A"	1201	1184	0.13
27	A"	1173	1157	0.50
28	A"	1004	990	0.05
29	A"	933	920	0.07
30	A"	926	913	2.10
31	A"	770	759	1.37
32	A"	525	518	0.01
33	A"	173	171	4.09

Atom	x (Å)	y (Å)	z (Å)
N1	1.629	2.135	0.000
C2	0.735	1.373	0.000
C3	-0.347	0.399	0.000
C4	-0.874	-1.705	0.000
C5	-0.347	-0.729	1.086
C6	-0.347	-0.729	-1.086
H7	-1.314	0.932	0.000
H8	-1.975	-1.754	0.000
H9	-0.476	-2.730	0.000
H10	0.682	-0.972	1.391
H11	-0.957	-0.554	1.985
H12	0.682	-0.972	-1.391
H13	-0.957	-0.554	-1.985

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1749	2.6311	4.5841	3.6457	3.6457	3.1793	5.3030	5.3012	3.5339	4.2266	3.5339	4.2266
C2	1.1749		1.4565	3.4735	2.6022	2.6022	2.0954	4.1385	4.2783	2.7275	3.2434	2.7275	3.2434
C3	2.6311	1.4565		2.1684	1.5658	1.5658	1.1036	2.6991	3.1313	2.2077	2.2848	2.2077	2.2848
C4	4.5841	3.4735	2.1684		1.5523	1.5523	2.6731	1.1021	1.1000	2.2122	2.2958	2.2122	2.2958
C5	3.6457	2.6022	1.5658	1.5523		2.1725	2.2074	2.2094	2.2804	1.1009	1.1001	2.6935	3.1361
C6	3.6457	2.6022	1.5658	1.5523	2.1725		2.2074	2.2094	2.2804	2.6935	3.1361	1.1009	1.1001
H7	3.1793	2.0954	1.1036	2.6731	2.2074	2.2074		2.7665	3.7566	3.0893	2.5052	3.0893	2.5052
H8	5.3030	4.1385	2.6991	1.1021	2.2094	2.2094	2.7665		1.7890	3.0998	2.5331	3.0998	2.5331
H9	5.3012	4.2783	3.1313	1.1000	2.2804	2.2804	3.7566	1.7890		2.5229	2.9842	2.5229	2.9842
H10	3.5339	2.7275	2.2077	2.2122	1.1009	2.6935	3.0893	3.0998	2.5229		1.7933	2.7816	3.7761
H11	4.2266	3.2434	2.2848	2.2958	1.1001	3.1361	2.5052	2.5331	2.9842	1.7933		3.7761	3.9700
H12	3.5339	2.7275	2.2077	2.2122	2.6935	1.1009	3.0893	3.0998	2.5229	2.7816	3.7761		1.7933
H13	4.2266	3.2434	2.2848	2.2958	3.1361	1.1001	2.5052	2.5331	2.9842	3.7761	3.9700	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.418	C2	C3	C5	118.815
C2	C3	C6	118.815	C2	C3	H7	109.094
C3	C5	C4	88.123	C3	C5	H10	110.555
C3	C5	H11	116.894	C3	C6	C4	88.123
C3	C6	H12	110.555	C3	C6	H13	116.894
C4	C5	H10	111.853	C4	C5	H11	118.899
C4	C6	H12	111.853	C4	C6	H13	118.899
C5	C3	C6	87.855	C5	C3	H7	110.370
C5	C4	C6	88.812	C5	C4	H8	111.556
C5	C4	H9	117.571	C6	C3	H7	110.370
C6	C4	H8	111.556	C6	C4	H9	117.571
H8	C4	H9	108.668	H10	C5	H11	109.121
H12	C6	H13	109.121

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: PBEPBE/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	-0.471
2	C	0.346
3	C	-0.181
4	C	-0.236
5	C	-0.211
6	C	-0.211
7	H	0.161
8	H	0.129
9	H	0.126
10	H	0.142
11	H	0.132
12	H	0.142
13	H	0.132

	x	y	z	Total
	-2.845	-2.988	0.000	4.126
CHELPG
AIM
ESP

	x	y	z
x	8.171	1.934	0.000
y	1.934	8.960	0.000
z	0.000	0.000	7.010

<r²>	157.997
(<r²>)^1/2	12.570

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

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

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)