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	hartrees
Energy at 0K	-249.541294
Energy at 298.15K	-249.549195
HF Energy	-249.541294
Nuclear repulsion energy	210.951966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3027	42.04
2	A	3127	3019	13.53
3	A	3111	3003	10.86
4	A	3077	2970	1.73
5	A	3073	2966	46.93
6	A	3069	2963	1.82
7	A	3064	2958	30.17
8	A	2350	2269	19.34
9	A	1517	1464	0.89
10	A	1494	1442	3.63
11	A	1487	1435	2.87
12	A	1365	1318	1.93
13	A	1285	1241	3.02
14	A	1285	1241	1.20
15	A	1266	1222	0.02
16	A	1246	1203	0.83
17	A	1241	1198	0.12
18	A	1212	1170	0.46
19	A	1132	1093	1.67
20	A	1069	1032	0.02
21	A	1034	998	0.03
22	A	954	921	0.81
23	A	948	915	0.66
24	A	933	900	1.79
25	A	897	866	1.67
26	A	796	768	0.67
27	A	754	728	1.77
28	A	595	574	0.72
29	A	543	524	0.00
30	A	531	513	0.85
31	A	263	254	1.56
32	A	182	176	4.68
33	A	127	123	3.00

Atom	x (Å)	y (Å)	z (Å)
N1	1.645	1.976	0.000
C2	0.681	1.345	0.000
C3	-0.464	0.456	0.000
C4	-0.504	-1.753	0.000
C5	-0.464	-0.655	1.099
C6	-0.464	-0.655	-1.099
H7	-1.371	1.064	0.000
H8	-1.407	-2.363	0.000
H9	0.358	-2.420	0.000
H10	0.430	-0.657	1.720
H11	-1.337	-0.618	1.749
H12	0.430	-0.657	-1.720
H13	-1.337	-0.618	-1.749

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1523	2.5994	4.3032	3.5461	3.5461	3.1506	5.3044	4.5806	3.3711	4.3222	3.3711	4.3222
C2	1.1523		1.4492	3.3164	2.5529	2.5529	2.0705	4.2552	3.7792	2.6512	3.3144	2.6512	3.3144
C3	2.5994	1.4492		2.2093	1.5627	1.5627	1.0917	2.9727	2.9916	2.2354	2.2307	2.2354	2.2307
C4	4.3032	3.3164	2.2093		1.5538	1.5538	2.9473	1.0900	1.0897	2.2429	2.2453	2.2429	2.2453
C5	3.5461	2.5529	1.5627	1.5538		2.1976	2.2327	2.2392	2.2359	1.0886	1.0895	2.9571	2.9789
C6	3.5461	2.5529	1.5627	1.5538	2.1976		2.2327	2.2392	2.2359	2.9571	2.9789	1.0886	1.0895
H7	3.1506	2.0705	1.0917	2.9473	2.2327	2.2327		3.4273	3.8896	3.0272	2.4269	3.0272	2.4269
H8	5.3044	4.2552	2.9727	1.0900	2.2392	2.2392	3.4273		1.7654	3.0402	2.4714	3.0402	2.4714
H9	4.5806	3.7792	2.9916	1.0897	2.2359	2.2359	3.8896	1.7654		2.4643	3.0298	2.4643	3.0298
H10	3.3711	2.6512	2.2354	2.2429	1.0886	2.9571	3.0272	3.0402	2.4643		1.7682	3.4398	3.8934
H11	4.3222	3.3144	2.2307	2.2453	1.0895	2.9789	2.4269	2.4714	3.0298	1.7682		3.8934	3.4979
H12	3.3711	2.6512	2.2354	2.2429	2.9571	1.0886	3.0272	3.0402	2.4643	3.4398	3.8934		1.7682
H13	4.3222	3.3144	2.2307	2.2453	2.9789	1.0895	2.4269	2.4714	3.0298	3.8934	3.4979	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	175.341	C2	C3	C5	115.853
C2	C3	C6	115.853	C2	C3	H7	108.333
C3	C5	C4	90.294	C3	C5	H10	113.740
C3	C5	H11	113.302	C3	C6	C4	90.294
C3	C6	H12	113.740	C3	C6	H13	113.302
C4	C5	H10	115.030	C4	C5	H11	115.173
C4	C6	H12	115.030	C4	C6	H13	115.173
C5	C3	C6	89.361	C5	C3	H7	113.326
C5	C4	C6	90.013	C5	C4	H8	114.628
C5	C4	H9	114.374	C6	C3	H7	113.326
C6	C4	H8	114.628	C6	C4	H9	114.374
H8	C4	H9	108.174	H10	C5	H11	108.544
H12	C6	H13	108.544

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/TZVP

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	-0.102
2	C	-0.053
3	C	-0.032
4	C	-0.192
5	C	-0.330
6	C	-0.330
7	H	0.179
8	H	0.121
9	H	0.148
10	H	0.145
11	H	0.149
12	H	0.145
13	H	0.149

	x	y	z	Total
	4.253	0.000	0.944	4.357
CHELPG
AIM
ESP

	x	y	z
x	11.119	0.000	0.449
y	0.000	7.824	0.000
z	0.449	0.000	7.202

<r²>	168.034
(<r²>)^1/2	12.963

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)