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	hartrees
Energy at 0K	-249.396713
Energy at 298.15K	-249.404639
Nuclear repulsion energy	211.909096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3030	41.43
2	A'	3135	3010	12.03
3	A'	3091	2968	3.17
4	A'	3084	2961	0.81
5	A'	3079	2956	28.10
6	A'	2370	2275	16.20
7	A'	1508	1448	1.21
8	A'	1482	1423	5.26
9	A'	1358	1303	1.96
10	A'	1276	1225	1.47
11	A'	1239	1190	0.26
12	A'	1125	1080	1.89
13	A'	1094	1051	0.08
14	A'	977	938	0.94
15	A'	910	874	1.87
16	A'	756	725	1.54
17	A'	578	555	1.10
18	A'	535	514	0.79
19	A'	271	260	1.42
20	A'	133	127	3.04
21	A"	3148	3022	16.95
22	A"	3087	2963	42.59
23	A"	1474	1415	3.19
24	A"	1277	1226	3.27
25	A"	1253	1203	0.38
26	A"	1237	1188	0.48
27	A"	1206	1158	0.43
28	A"	1043	1002	0.00
29	A"	961	923	0.02
30	A"	953	915	2.79
31	A"	789	757	1.23
32	A"	549	527	0.00
33	A"	181	174	4.46

Atom	x (Å)	y (Å)	z (Å)
N1	1.610	2.113	0.000
C2	0.737	1.361	0.000
C3	-0.338	0.392	0.000
C4	-0.886	-1.681	0.000
C5	-0.338	-0.724	1.074
C6	-0.338	-0.724	-1.074
H7	-1.294	0.920	0.000
H8	-1.977	-1.695	0.000
H9	-0.521	-2.706	0.000
H10	0.682	-0.981	1.357
H11	-0.927	-0.548	1.973
H12	0.682	-0.981	-1.357
H13	-0.927	-0.548	-1.973

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1525	2.5996	4.5414	3.6053	3.6053	3.1394	5.2319	5.2688	3.5032	4.1726	3.5032	4.1726
C2	1.1525		1.4473	3.4479	2.5803	2.5803	2.0776	4.0876	4.2571	2.7074	3.2102	2.7074	3.2102
C3	2.5996	1.4473		2.1441	1.5492	1.5492	1.0917	2.6540	3.1035	2.1837	2.2634	2.1837	2.2634
C4	4.5414	3.4479	2.1441		1.5395	1.5395	2.6329	1.0911	1.0885	2.1892	2.2755	2.1892	2.2755
C5	3.6053	2.5803	1.5492	1.5395		2.1487	2.1843	2.1872	2.2618	1.0899	1.0886	2.6494	3.1087
C6	3.6053	2.5803	1.5492	1.5395	2.1487		2.1843	2.1872	2.2618	2.6494	3.1087	1.0899	1.0886
H7	3.1394	2.0776	1.0917	2.6329	2.1843	2.1843		2.7036	3.7079	3.0597	2.4867	3.0597	2.4867
H8	5.2319	4.0876	2.6540	1.0911	2.1872	2.1872	2.7036		1.7729	3.0702	2.5125	3.0702	2.5125
H9	5.2688	4.2571	3.1035	1.0885	2.2618	2.2618	3.7079	1.7729		2.5030	2.9521	2.5030	2.9521
H10	3.5032	2.7074	2.1837	2.1892	1.0899	2.6494	3.0597	3.0702	2.5030		1.7769	2.7140	3.7238
H11	4.1726	3.2102	2.2634	2.2755	1.0886	3.1087	2.4867	2.5125	2.9521	1.7769		3.7238	3.9460
H12	3.5032	2.7074	2.1837	2.1892	2.6494	1.0899	3.0597	3.0702	2.5030	2.7140	3.7238		1.7769
H13	4.1726	3.2102	2.2634	2.2755	3.1087	1.0886	2.4867	2.5125	2.9521	3.7238	3.9460	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.652	C2	C3	C5	118.843
C2	C3	C6	118.843	C2	C3	H7	109.022
C3	C5	C4	87.926	C3	C5	H10	110.467
C3	C5	H11	117.130	C3	C6	C4	87.926
C3	C6	H12	110.467	C3	C6	H13	117.130
C4	C5	H10	111.585	C4	C5	H11	118.953
C4	C6	H12	111.585	C4	C6	H13	118.953
C5	C3	C6	87.816	C5	C3	H7	110.405
C5	C4	C6	88.511	C5	C4	H8	111.360
C5	C4	H9	117.761	C6	C3	H7	110.405
C6	C4	H8	111.360	C6	C4	H9	117.761
H8	C4	H9	108.867	H10	C5	H11	109.297
H12	C6	H13	109.297

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	0.116
3	C	-0.255
4	C	-0.277
5	C	-0.194
6	C	-0.194
7	H	0.180
8	H	0.142
9	H	0.138
10	H	0.156
11	H	0.144
12	H	0.156
13	H	0.144

	x	y	z	Total
	-2.898	-3.038	0.000	4.199
CHELPG
AIM
ESP

	x	y	z
x	8.237	1.825	0.000
y	1.825	9.102	0.000
z	0.000	0.000	7.369

<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)