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	hartrees
Energy at 0K	-247.767948
Energy at 298.15K	-247.775777
Nuclear repulsion energy	208.541610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3085	24.53
2	A'	3088	3060	5.91
3	A'	3040	3012	1.35
4	A'	3030	3003	16.11
5	A'	3028	3001	6.68
6	A'	2249	2228	8.77
7	A'	1499	1486	1.10
8	A'	1482	1468	5.70
9	A'	1323	1311	0.02
10	A'	1251	1239	5.65
11	A'	1210	1199	0.48
12	A'	1100	1090	2.44
13	A'	1046	1036	0.38
14	A'	926	918	1.03
15	A'	872	864	2.25
16	A'	730	723	2.30
17	A'	592	587	1.91
18	A'	542	537	1.40
19	A'	267	264	0.74
20	A'	106	105	1.85
21	A"	3103	3075	8.36
22	A"	3035	3007	31.75
23	A"	1473	1459	6.23
24	A"	1258	1246	4.10
25	A"	1239	1228	0.85
26	A"	1212	1201	1.00
27	A"	1177	1166	2.43
28	A"	1016	1007	0.70
29	A"	919	911	0.59
30	A"	902	894	1.83
31	A"	770	763	1.48
32	A"	578	573	0.31
33	A"	197	195	2.38

Atom	x (Å)	y (Å)	z (Å)
N1	1.673	2.082	0.000
C2	0.745	1.356	0.000
C3	-0.370	0.434	0.000
C4	-0.854	-1.722	0.000
C5	-0.370	-0.708	1.106
C6	-0.370	-0.708	-1.106
H7	-1.333	0.973	0.000
H8	-1.952	-1.817	0.000
H9	-0.385	-2.716	0.000
H10	0.661	-0.923	1.426
H11	-1.023	-0.542	1.974
H12	0.661	-0.923	-1.426
H13	-1.023	-0.542	-1.974

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1790	2.6255	4.5668	3.6312	3.6312	3.2047	5.3238	5.2206	3.4769	4.2491	3.4769	4.2491
C2	1.1790		1.4467	3.4679	2.5936	2.5936	2.1128	4.1637	4.2253	2.6896	3.2596	2.6896	3.2596
C3	2.6255	1.4467		2.2090	1.5898	1.5898	1.1037	2.7507	3.1494	2.2223	2.2972	2.2223	2.2972
C4	4.5668	3.4679	2.2090		1.5762	1.5762	2.7368	1.1020	1.0991	2.2289	2.3063	2.2289	2.3063
C5	3.6312	2.5936	1.5898	1.5762		2.2122	2.2309	2.2257	2.2920	1.1011	1.0991	2.7428	3.1534
C6	3.6312	2.5936	1.5898	1.5762	2.2122		2.2309	2.2257	2.2920	2.7428	3.1534	1.1011	1.0991
H7	3.2047	2.1128	1.1037	2.7368	2.2309	2.2309		2.8575	3.8085	3.0994	2.5079	3.0994	2.5079
H8	5.3238	4.1637	2.7507	1.1020	2.2257	2.2257	2.8575		1.8064	3.1082	2.5271	3.1082	2.5271
H9	5.2206	4.2253	3.1494	1.0991	2.2920	2.2920	3.8085	1.8064		2.5185	3.0052	2.5185	3.0052
H10	3.4769	2.6896	2.2223	2.2289	1.1011	2.7428	3.0994	3.1082	2.5185		1.8118	2.8527	3.8142
H11	4.2491	3.2596	2.2972	2.3063	1.0991	3.1534	2.5079	2.5271	3.0052	1.8118		3.8142	3.9490
H12	3.4769	2.6896	2.2223	2.2289	2.7428	1.1011	3.0994	3.1082	2.5185	2.8527	3.8142		1.8118
H13	4.2491	3.2596	2.2972	2.3063	3.1534	1.0991	2.5079	2.5271	3.0052	3.8142	3.9490	1.8118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.426	C2	C3	C5	117.248
C2	C3	C6	117.248	C2	C3	H7	111.161
C3	C5	C4	88.486	C3	C5	H10	110.021
C3	C5	H11	116.168	C3	C6	C4	88.486
C3	C6	H12	110.021	C3	C6	H13	116.168
C4	C5	H10	111.482	C4	C5	H11	117.996
C4	C6	H12	111.482	C4	C6	H13	117.996
C5	C3	C6	88.173	C5	C3	H7	110.540
C5	C4	C6	89.136	C5	C4	H8	111.178
C5	C4	H9	116.776	C6	C3	H7	110.540
C6	C4	H8	111.178	C6	C4	H9	116.776
H8	C4	H9	110.305	H10	C5	H11	110.866
H12	C6	H13	110.866

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: PBEPBE/3-21G

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	0.366
3	C	-0.327
4	C	-0.413
5	C	-0.367
6	C	-0.367
7	H	0.262
8	H	0.220
9	H	0.213
10	H	0.234
11	H	0.217
12	H	0.234
13	H	0.217

	x	y	z	Total
	-2.749	-2.725	0.000	3.871
CHELPG
AIM
ESP

	x	y	z
x	7.658	1.793	0.000
y	1.793	8.174	0.000
z	0.000	0.000	6.452

<r²>	157.358
(<r²>)^1/2	12.544

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)