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	hartrees
Energy at 0K	-249.212167
Energy at 298.15K	-249.219908
Nuclear repulsion energy	210.394646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3048	34.69
2	A'	3047	3026	10.35
3	A'	3009	2988	1.22
4	A'	2998	2978	27.79
5	A'	2993	2972	2.07
6	A'	2258	2242	16.08
7	A'	1457	1447	1.24
8	A'	1436	1426	4.06
9	A'	1306	1297	1.06
10	A'	1231	1222	1.15
11	A'	1197	1189	0.10
12	A'	1087	1080	1.51
13	A'	1054	1047	0.05
14	A'	941	934	0.93
15	A'	874	868	1.02
16	A'	732	727	1.32
17	A'	568	564	1.11
18	A'	516	513	0.58
19	A'	254	252	1.32
20	A'	120	119	2.74
21	A"	3061	3040	13.24
22	A"	3006	2985	43.90
23	A"	1427	1417	3.02
24	A"	1231	1223	2.46
25	A"	1213	1205	0.17
26	A"	1192	1184	0.49
27	A"	1167	1159	0.48
28	A"	997	990	0.02
29	A"	926	919	0.00
30	A"	918	912	2.22
31	A"	765	759	0.97
32	A"	525	522	0.03
33	A"	171	170	4.15

Atom	x (Å)	y (Å)	z (Å)
N1	1.618	2.124	0.000
C2	0.730	1.370	0.000
C3	-0.347	0.401	0.000
C4	-0.861	-1.704	0.000
C5	-0.347	-0.724	1.085
C6	-0.347	-0.724	-1.085
H7	-1.309	0.934	0.000
H8	-1.958	-1.770	0.000
H9	-0.448	-2.720	0.000
H10	0.677	-0.959	1.398
H11	-0.965	-0.552	1.974
H12	0.677	-0.959	-1.398
H13	-0.965	-0.552	-1.974

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1647	2.6142	4.5612	3.6264	3.6264	3.1604	5.2868	5.2660	3.5137	4.2104	3.5137	4.2104
C2	1.1647		1.4497	3.4621	2.5930	2.5930	2.0860	4.1335	4.2563	2.7173	3.2348	2.7173	3.2348
C3	2.6142	1.4497		2.1668	1.5626	1.5626	1.0998	2.7027	3.1218	2.2031	2.2771	2.2031	2.2771
C4	4.5612	3.4621	2.1668		1.5501	1.5501	2.6759	1.0982	1.0960	2.2083	2.2886	2.2083	2.2886
C5	3.6264	2.5930	1.5626	1.5501		2.1700	2.2023	2.2056	2.2738	1.0971	1.0961	2.6963	3.1257
C6	3.6264	2.5930	1.5626	1.5501	2.1700		2.2023	2.2056	2.2738	2.6963	3.1257	1.0971	1.0961
H7	3.1604	2.0860	1.0998	2.6759	2.2023	2.2023		2.7804	3.7534	3.0798	2.4945	3.0798	2.4945
H8	5.2868	4.1335	2.7027	1.0982	2.2056	2.2056	2.7804		1.7831	3.0910	2.5236	3.0910	2.5236
H9	5.2660	4.2563	3.1218	1.0960	2.2738	2.2738	3.7534	1.7831		2.5139	2.9774	2.5139	2.9774
H10	3.5137	2.7173	2.2031	2.2083	1.0971	2.6963	3.0798	3.0910	2.5139		1.7874	2.7957	3.7728
H11	4.2104	3.2348	2.2771	2.2886	1.0961	3.1257	2.4945	2.5236	2.9774	1.7874		3.7728	3.9485
H12	3.5137	2.7173	2.2031	2.2083	2.6963	1.0971	3.0798	3.0910	2.5139	2.7957	3.7728		1.7874
H13	4.2104	3.2348	2.2771	2.2886	3.1257	1.0961	2.4945	2.5236	2.9774	3.7728	3.9485	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.356	C2	C3	C5	118.768
C2	C3	C6	118.768	C2	C3	H7	109.031
C3	C5	C4	88.234	C3	C5	H10	110.643
C3	C5	H11	116.754	C3	C6	C4	88.234
C3	C6	H12	110.643	C3	C6	H13	116.754
C4	C5	H10	111.932	C4	C5	H11	118.726
C4	C6	H12	111.932	C4	C6	H13	118.726
C5	C3	C6	87.953	C5	C3	H7	110.416
C5	C4	C6	88.847	C5	C4	H8	111.641
C5	C4	H9	117.453	C6	C3	H7	110.416
C6	C4	H8	111.641	C6	C4	H9	117.453
H8	C4	H9	108.705	H10	C5	H11	109.172
H12	C6	H13	109.172

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: PBEPBE/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	-0.071
2	C	-0.109
3	C	-0.045
4	C	-0.160
5	C	-0.143
6	C	-0.143
7	H	0.107
8	H	0.085
9	H	0.092
10	H	0.096
11	H	0.097
12	H	0.096
13	H	0.097

	x	y	z	Total
	-2.923	-3.047	0.000	4.222
CHELPG
AIM
ESP

	x	y	z
x	8.929	1.967	0.000
y	1.967	10.050	0.000
z	0.000	0.000	8.150

<r²>	157.730
(<r²>)^1/2	12.559

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)