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	hartrees
Energy at 0K	-249.455503
Energy at 298.15K	-249.463442
Nuclear repulsion energy	211.617757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3026	39.77
2	A'	3140	3004	10.77
3	A'	3098	2964	2.53
4	A'	3092	2958	1.18
5	A'	3086	2953	27.94
6	A'	2378	2275	17.67
7	A'	1516	1450	1.12
8	A'	1488	1424	5.06
9	A'	1367	1308	1.66
10	A'	1285	1229	1.53
11	A'	1245	1191	0.24
12	A'	1130	1081	2.00
13	A'	1096	1049	0.03
14	A'	978	935	1.04
15	A'	909	870	1.88
16	A'	759	726	1.78
17	A'	590	564	1.20
18	A'	538	515	0.76
19	A'	268	256	1.61
20	A'	127	122	2.96
21	A"	3154	3018	14.79
22	A"	3094	2960	42.58
23	A"	1481	1417	3.96
24	A"	1284	1229	3.41
25	A"	1261	1207	0.29
26	A"	1245	1191	0.57
27	A"	1215	1163	0.44
28	A"	1048	1003	0.00
29	A"	966	924	0.07
30	A"	955	914	2.85
31	A"	793	758	1.14
32	A"	553	529	0.00
33	A"	182	175	4.57

Atom	x (Å)	y (Å)	z (Å)
N1	1.610	2.110	0.000
C2	0.733	1.362	0.000
C3	-0.346	0.397	0.000
C4	-0.860	-1.694	0.000
C5	-0.346	-0.719	1.079
C6	-0.346	-0.719	-1.079
H7	-1.298	0.932	0.000
H8	-1.950	-1.755	0.000
H9	-0.453	-2.704	0.000
H10	0.672	-0.957	1.389
H11	-0.958	-0.548	1.964
H12	0.672	-0.957	-1.389
H13	-0.958	-0.548	-1.964

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1522	2.6001	4.5359	3.6047	3.6047	3.1376	5.2550	5.2381	3.4950	4.1854	3.4950	4.1854
C2	1.1522		1.4480	3.4469	2.5808	2.5808	2.0768	4.1134	4.2363	2.7038	3.2198	2.7038	3.2198
C3	2.6001	1.4480		2.1534	1.5523	1.5523	1.0924	2.6843	3.1034	2.1905	2.2637	2.1905	2.2637
C4	4.5359	3.4469	2.1534		1.5426	1.5426	2.6627	1.0917	1.0893	2.1956	2.2760	2.1956	2.2760
C5	3.6047	2.5808	1.5523	1.5426		2.1581	2.1904	2.1936	2.2624	1.0906	1.0895	2.6802	3.1086
C6	3.6047	2.5808	1.5523	1.5426	2.1581		2.1904	2.1936	2.2624	2.6802	3.1086	1.0906	1.0895
H7	3.1376	2.0768	1.0924	2.6627	2.1904	2.1904		2.7654	3.7337	3.0628	2.4826	3.0628	2.4826
H8	5.2550	4.1134	2.6843	1.0917	2.1936	2.1936	2.7654		1.7727	3.0730	2.5096	3.0730	2.5096
H9	5.2381	4.2363	3.1034	1.0893	2.2624	2.2624	3.7337	1.7727		2.4999	2.9602	2.4999	2.9602
H10	3.4950	2.7038	2.1905	2.1956	1.0906	2.6802	3.0628	3.0730	2.4999		1.7766	2.7775	3.7504
H11	4.1854	3.2198	2.2637	2.2760	1.0895	3.1086	2.4826	2.5096	2.9602	1.7766		3.7504	3.9277
H12	3.4950	2.7038	2.1905	2.1956	2.6802	1.0906	3.0628	3.0730	2.4999	2.7775	3.7504		1.7766
H13	4.1854	3.2198	2.2637	2.2760	3.1086	1.0895	2.4826	2.5096	2.9602	3.7504	3.9277	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.686	C2	C3	C5	118.631
C2	C3	C6	118.631	C2	C3	H7	108.859
C3	C5	C4	88.178	C3	C5	H10	110.749
C3	C5	H11	116.854	C3	C6	C4	88.178
C3	C6	H12	110.749	C3	C6	H13	116.854
C4	C5	H10	111.838	C4	C5	H11	118.683
C4	C6	H12	111.838	C4	C6	H13	118.683
C5	C3	C6	88.074	C5	C3	H7	110.626
C5	C4	C6	88.770	C5	C4	H8	111.602
C5	C4	H9	117.502	C6	C3	H7	110.626
C6	C4	H8	111.602	C6	C4	H9	117.502
H8	C4	H9	108.738	H10	C5	H11	109.163
H12	C6	H13	109.163

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: mPW1PW91/6-311G**

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	-0.281
2	C	0.138
3	C	-0.256
4	C	-0.274
5	C	-0.185
6	C	-0.185
7	H	0.175
8	H	0.138
9	H	0.138
10	H	0.152
11	H	0.144
12	H	0.152
13	H	0.144

	x	y	z	Total
	-2.938	-3.060	0.000	4.242
CHELPG
AIM
ESP

	x	y	z
x	8.186	1.817	0.000
y	1.817	9.061	0.000
z	0.000	0.000	7.339

<r²>	155.534
(<r²>)^1/2	12.471

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)