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	hartrees
Energy at 0K	-247.748137
Energy at 298.15K	-247.756389
Nuclear repulsion energy	210.572643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3006	96.85
2	A'	3312	2982	11.49
3	A'	3275	2949	5.56
4	A'	3267	2942	13.01
5	A'	3249	2925	46.61
6	A'	2510	2260	31.46
7	A'	1662	1497	0.93
8	A'	1641	1477	5.84
9	A'	1502	1353	2.06
10	A'	1427	1285	1.00
11	A'	1357	1221	0.40
12	A'	1253	1128	3.58
13	A'	1157	1042	2.14
14	A'	1023	921	1.71
15	A'	970	874	5.05
16	A'	825	743	5.03
17	A'	665	599	0.61
18	A'	577	520	3.92
19	A'	290	261	2.01
20	A'	126	113	3.00
21	A"	3327	2996	12.20
22	A"	3259	2934	80.72
23	A"	1637	1474	6.82
24	A"	1430	1287	2.40
25	A"	1407	1267	0.15
26	A"	1380	1243	1.44
27	A"	1333	1200	0.03
28	A"	1147	1032	0.08
29	A"	1044	940	0.54
30	A"	1015	914	5.97
31	A"	880	792	0.98
32	A"	598	538	0.22
33	A"	206	185	4.89

Atom	x (Å)	y (Å)	z (Å)
N1	1.612	2.122	0.000
C2	0.736	1.372	0.000
C3	-0.363	0.404	0.000
C4	-0.813	-1.728	0.000
C5	-0.363	-0.714	1.092
C6	-0.363	-0.714	-1.092
H7	-1.298	0.948	0.000
H8	-1.883	-1.884	0.000
H9	-0.324	-2.690	0.000
H10	0.633	-0.918	1.459
H11	-1.021	-0.558	1.934
H12	0.633	-0.918	-1.459
H13	-1.021	-0.558	-1.934

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1532	2.6172	4.5494	3.6240	3.6240	3.1375	5.3163	5.1871	3.5115	4.2250	3.5115	4.2250
C2	1.1532		1.4640	3.4648	2.5981	2.5981	2.0771	4.1786	4.1982	2.7175	3.2478	2.7175	3.2478
C3	2.6172	1.4640		2.1790	1.5631	1.5631	1.0809	2.7474	3.0950	2.2068	2.2578	2.2068	2.2578
C4	4.5494	3.4648	2.1790		1.5567	1.5567	2.7187	1.0818	1.0796	2.2075	2.2697	2.2075	2.2697
C5	3.6240	2.5981	1.5631	1.5567		2.1846	2.1969	2.2077	2.2586	1.0806	1.0795	2.7464	3.1006
C6	3.6240	2.5981	1.5631	1.5567	2.1846		2.1969	2.2077	2.2586	2.7464	3.1006	1.0806	1.0795
H7	3.1375	2.0771	1.0809	2.7187	2.1969	2.1969		2.8916	3.7658	3.0555	2.4659	3.0555	2.4659
H8	5.3163	4.1786	2.7474	1.0818	2.2077	2.2077	2.8916		1.7550	3.0645	2.4984	3.0645	2.4984
H9	5.1871	4.1982	3.0950	1.0796	2.2586	2.2586	3.7658	1.7550		2.4868	2.9620	2.4868	2.9620
H10	3.5115	2.7175	2.2068	2.2075	1.0806	2.7464	3.0555	3.0645	2.4868		1.7578	2.9182	3.7915
H11	4.2250	3.2478	2.2578	2.2697	1.0795	3.1006	2.4659	2.4984	2.9620	1.7578		3.7915	3.8673
H12	3.5115	2.7175	2.2068	2.2075	2.7464	1.0806	3.0555	3.0645	2.4868	2.9182	3.7915		1.7578
H13	4.2250	3.2478	2.2578	2.2697	3.1006	1.0795	2.4659	2.4984	2.9620	3.7915	3.8673	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.204	C2	C3	C5	118.210
C2	C3	C6	118.210	C2	C3	H7	108.474
C3	C5	C4	88.601	C3	C5	H10	111.880
C3	C5	H11	116.178	C3	C6	C4	88.601
C3	C6	H12	111.880	C3	C6	H13	116.178
C4	C5	H10	112.398	C4	C5	H11	117.710
C4	C6	H12	112.398	C4	C6	H13	117.710
C5	C3	C6	88.659	C5	C3	H7	111.065
C5	C4	C6	89.121	C5	C4	H8	112.340
C5	C4	H9	116.748	C6	C3	H7	111.065
C6	C4	H8	112.340	C6	C4	H9	116.748
H8	C4	H9	108.586	H10	C5	H11	108.933
H12	C6	H13	108.933

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: HF/SDD

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	-0.079
2	C	-0.137
3	C	-0.118
4	C	-0.353
5	C	-0.377
6	C	-0.377
7	H	0.250
8	H	0.186
9	H	0.197
10	H	0.201
11	H	0.203
12	H	0.201
13	H	0.203

	x	y	z	Total
	-3.206	-3.283	0.000	4.588
CHELPG
AIM
ESP

	x	y	z
x	7.425	1.754	0.000
y	1.754	8.306	0.000
z	0.000	0.000	6.659

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)