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	hartrees
Energy at 0K	-249.362328
Energy at 298.15K	-249.370210
Nuclear repulsion energy	210.817888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3029	39.48
2	A'	3144	3008	9.77
3	A'	3102	2967	1.87
4	A'	3093	2959	6.42
5	A'	3090	2956	25.37
6	A'	2366	2264	16.53
7	A'	1536	1470	0.82
8	A'	1510	1444	4.02
9	A'	1374	1315	1.78
10	A'	1294	1238	0.79
11	A'	1251	1197	0.22
12	A'	1138	1089	2.56
13	A'	1092	1045	0.02
14	A'	977	935	0.86
15	A'	908	868	1.89
16	A'	762	729	1.60
17	A'	590	565	1.33
18	A'	534	510	0.70
19	A'	266	254	1.72
20	A'	127	121	2.89
21	A"	3158	3022	13.09
22	A"	3098	2964	44.68
23	A"	1503	1438	2.06
24	A"	1294	1238	2.28
25	A"	1269	1215	0.38
26	A"	1254	1200	0.24
27	A"	1221	1168	0.45
28	A"	1047	1002	0.05
29	A"	966	924	0.03
30	A"	958	917	2.48
31	A"	799	764	1.39
32	A"	545	521	0.01
33	A"	180	173	4.67

Atom	x (Å)	y (Å)	z (Å)
N1	1.618	2.123	0.000
C2	0.735	1.368	0.000
C3	-0.348	0.396	0.000
C4	-0.863	-1.699	0.000
C5	-0.348	-0.723	1.081
C6	-0.348	-0.723	-1.081
H7	-1.305	0.930	0.000
H8	-1.956	-1.765	0.000
H9	-0.452	-2.712	0.000
H10	0.672	-0.962	1.395
H11	-0.964	-0.551	1.969
H12	0.672	-0.962	-1.395
H13	-0.964	-0.551	-1.969

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1621	2.6164	4.5565	3.6240	3.6240	3.1568	5.2804	5.2596	3.5153	4.2056	3.5153	4.2056
C2	1.1621		1.4545	3.4579	2.5908	2.5908	2.0861	4.1291	4.2491	2.7162	3.2310	2.7162	3.2310
C3	2.6164	1.4545		2.1580	1.5565	1.5565	1.0958	2.6934	3.1106	2.1985	2.2696	2.1985	2.2696
C4	4.5565	3.4579	2.1580		1.5452	1.5452	2.6666	1.0951	1.0933	2.2014	2.2814	2.2014	2.2814
C5	3.6240	2.5908	1.5565	1.5452		2.1630	2.1952	2.1999	2.2668	1.0939	1.0934	2.6893	3.1163
C6	3.6240	2.5908	1.5565	1.5452	2.1630		2.1952	2.1999	2.2668	2.6893	3.1163	1.0939	1.0934
H7	3.1568	2.0861	1.0958	2.6666	2.1952	2.1952		2.7724	3.7414	3.0721	2.4870	3.0721	2.4870
H8	5.2804	4.1291	2.6934	1.0951	2.1999	2.1999	2.7724		1.7778	3.0818	2.5166	3.0818	2.5166
H9	5.2596	4.2491	3.1106	1.0933	2.2668	2.2668	3.7414	1.7778		2.5048	2.9683	2.5048	2.9683
H10	3.5153	2.7162	2.1985	2.2014	1.0939	2.6893	3.0721	3.0818	2.5048		1.7816	2.7905	3.7630
H11	4.2056	3.2310	2.2696	2.2814	1.0934	3.1163	2.4870	2.5166	2.9683	1.7816		3.7630	3.9371
H12	3.5153	2.7162	2.1985	2.2014	2.6893	1.0939	3.0721	3.0818	2.5048	2.7905	3.7630		1.7816
H13	4.2056	3.2310	2.2696	2.2814	3.1163	1.0934	2.4870	2.5166	2.9683	3.7630	3.9371	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.647	C2	C3	C5	118.696
C2	C3	C6	118.696	C2	C3	H7	108.952
C3	C5	C4	88.171	C3	C5	H10	110.885
C3	C5	H11	116.767	C3	C6	C4	88.171
C3	C6	H12	110.885	C3	C6	H13	116.767
C4	C5	H10	111.916	C4	C5	H11	118.678
C4	C6	H12	111.916	C4	C6	H13	118.678
C5	C3	C6	88.028	C5	C3	H7	110.514
C5	C4	C6	88.838	C5	C4	H8	111.721
C5	C4	H9	117.412	C6	C3	H7	110.514
C6	C4	H8	111.721	C6	C4	H9	117.412
H8	C4	H9	108.658	H10	C5	H11	109.081
H12	C6	H13	109.081

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/6-31G*

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	-0.489
2	C	0.364
3	C	-0.226
4	C	-0.336
5	C	-0.320
6	C	-0.320
7	H	0.215
8	H	0.177
9	H	0.180
10	H	0.193
11	H	0.185
12	H	0.193
13	H	0.185

	x	y	z	Total
	-2.917	-3.043	0.000	4.215
CHELPG
AIM
ESP

	x	y	z
x	7.876	1.804	0.000
y	1.804	8.569	0.000
z	0.000	0.000	6.776

<r²>	156.656
(<r²>)^1/2	12.516

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)