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	hartrees
Energy at 0K	-249.478612
Energy at 298.15K	-249.486539
Nuclear repulsion energy	211.957484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3032	34.01
2	A'	3139	3011	9.96
3	A'	3098	2972	1.80
4	A'	3091	2965	1.13
5	A'	3087	2961	26.98
6	A'	2374	2277	19.26
7	A'	1513	1452	1.14
8	A'	1488	1428	4.49
9	A'	1364	1308	1.75
10	A'	1286	1233	1.01
11	A'	1246	1195	0.22
12	A'	1132	1085	1.75
13	A'	1093	1048	0.02
14	A'	975	935	0.85
15	A'	908	871	1.49
16	A'	758	727	1.47
17	A'	588	564	1.13
18	A'	536	514	0.54
19	A'	265	254	1.83
20	A'	126	120	3.03
21	A"	3153	3024	13.31
22	A"	3094	2968	41.11
23	A"	1481	1420	3.37
24	A"	1284	1232	2.92
25	A"	1264	1212	0.08
26	A"	1245	1194	0.61
27	A"	1216	1167	0.29
28	A"	1046	1004	0.01
29	A"	964	924	0.07
30	A"	953	914	2.34
31	A"	791	759	1.05
32	A"	549	527	0.00
33	A"	180	173	4.85

Atom	x (Å)	y (Å)	z (Å)
N1	1.606	2.108	0.000
C2	0.732	1.361	0.000
C3	-0.346	0.396	0.000
C4	-0.858	-1.692	0.000
C5	-0.346	-0.718	1.077
C6	-0.346	-0.718	-1.077
H7	-1.296	0.930	0.000
H8	-1.946	-1.755	0.000
H9	-0.450	-2.700	0.000
H10	0.670	-0.955	1.387
H11	-0.957	-0.547	1.960
H12	0.670	-0.955	-1.387
H13	-0.957	-0.547	-1.960

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1498	2.5961	4.5292	3.5994	3.5994	3.1323	5.2481	5.2289	3.4900	4.1790	3.4900	4.1790
C2	1.1498		1.4465	3.4425	2.5776	2.5776	2.0734	4.1089	4.2294	2.7003	3.2152	2.7003	3.2152
C3	2.5961	1.4465		2.1503	1.5497	1.5497	1.0904	2.6814	3.0977	2.1867	2.2596	2.1867	2.2596
C4	4.5292	3.4425	2.1503		1.5402	1.5402	2.6588	1.0895	1.0872	2.1920	2.2719	2.1920	2.2719
C5	3.5994	2.5776	1.5497	1.5402		2.1545	2.1865	2.1903	2.2582	1.0883	1.0874	2.6762	3.1029
C6	3.5994	2.5776	1.5497	1.5402	2.1545		2.1865	2.1903	2.2582	2.6762	3.1029	1.0883	1.0874
H7	3.1323	2.0734	1.0904	2.6588	2.1865	2.1865		2.7632	3.7275	3.0571	2.4779	3.0571	2.4779
H8	5.2481	4.1089	2.6814	1.0895	2.1903	2.1903	2.7632		1.7690	3.0676	2.5056	3.0676	2.5056
H9	5.2289	4.2294	3.0977	1.0872	2.2582	2.2582	3.7275	1.7690		2.4950	2.9550	2.4950	2.9550
H10	3.4900	2.7003	2.1867	2.1920	1.0883	2.6762	3.0571	3.0676	2.4950		1.7729	2.7746	3.7442
H11	4.1790	3.2152	2.2596	2.2719	1.0874	3.1029	2.4779	2.5056	2.9550	1.7729		3.7442	3.9199
H12	3.4900	2.7003	2.1867	2.1920	2.6762	1.0883	3.0571	3.0676	2.4950	2.7746	3.7442		1.7729
H13	4.1790	3.2152	2.2596	2.2719	3.1029	1.0874	2.4779	2.5056	2.9550	3.7442	3.9199	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.650	C2	C3	C5	118.658
C2	C3	C6	118.658	C2	C3	H7	108.822
C3	C5	C4	88.196	C3	C5	H10	110.761
C3	C5	H11	116.844	C3	C6	C4	88.196
C3	C6	H12	110.761	C3	C6	H13	116.844
C4	C5	H10	111.854	C4	C5	H11	118.672
C4	C6	H12	111.854	C4	C6	H13	118.672
C5	C3	C6	88.074	C5	C3	H7	110.620
C5	C4	C6	88.761	C5	C4	H8	111.651
C5	C4	H9	117.470	C6	C3	H7	110.620
C6	C4	H8	111.651	C6	C4	H9	117.470
H8	C4	H9	108.723	H10	C5	H11	109.147
H12	C6	H13	109.147

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: mPW1PW91/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	-0.097
2	C	-0.074
3	C	-0.064
4	C	-0.155
5	C	-0.134
6	C	-0.134
7	H	0.109
8	H	0.083
9	H	0.090
10	H	0.095
11	H	0.094
12	H	0.095
13	H	0.094

	x	y	z	Total
	-2.982	-3.100	0.000	4.301
CHELPG
AIM
ESP

	x	y	z
x	8.511	1.817	0.000
y	1.817	9.532	0.000
z	0.000	0.000	7.798

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)