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	hartrees
Energy at 0K	-249.413582
Energy at 298.15K	-249.421502
Nuclear repulsion energy	211.444166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3032	31.13
2	A'	3154	3011	8.37
3	A'	3107	2967	2.38
4	A'	3101	2961	2.05
5	A'	3096	2956	25.60
6	A'	2381	2273	16.79
7	A'	1512	1444	0.92
8	A'	1487	1420	3.79
9	A'	1361	1300	2.19
10	A'	1286	1228	0.67
11	A'	1245	1189	0.24
12	A'	1130	1079	2.10
13	A'	1096	1046	0.03
14	A'	979	935	0.64
15	A'	910	868	1.68
16	A'	757	723	1.40
17	A'	588	562	1.45
18	A'	538	514	0.48
19	A'	268	256	2.11
20	A'	127	121	2.97
21	A"	3167	3024	11.67
22	A"	3103	2963	39.91
23	A"	1479	1412	1.99
24	A"	1284	1226	1.74
25	A"	1261	1204	0.22
26	A"	1247	1190	0.19
27	A"	1216	1161	0.28
28	A"	1047	1000	0.04
29	A"	966	922	0.00
30	A"	956	913	2.10
31	A"	789	753	1.31
32	A"	553	528	0.07
33	A"	182	174	4.98

Atom	x (Å)	y (Å)	z (Å)
N1	1.609	2.116	0.000
C2	0.734	1.363	0.000
C3	-0.346	0.396	0.000
C4	-0.862	-1.696	0.000
C5	-0.346	-0.720	1.079
C6	-0.346	-0.720	-1.079
H7	-1.300	0.929	0.000
H8	-1.952	-1.756	0.000
H9	-0.456	-2.707	0.000
H10	0.673	-0.959	1.388
H11	-0.956	-0.549	1.966
H12	0.673	-0.959	-1.388
H13	-0.956	-0.549	-1.966

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1546	2.6038	4.5424	3.6100	3.6100	3.1416	5.2605	5.2470	3.5012	4.1893	3.5012	4.1893
C2	1.1546		1.4493	3.4498	2.5830	2.5830	2.0792	4.1160	4.2409	2.7061	3.2216	2.7061	3.2216
C3	2.6038	1.4493		2.1543	1.5529	1.5529	1.0929	2.6853	3.1053	2.1912	2.2655	2.1912	2.2655
C4	4.5424	3.4498	2.1543		1.5434	1.5434	2.6611	1.0923	1.0899	2.1967	2.2778	2.1967	2.2778
C5	3.6100	2.5830	1.5529	1.5434		2.1587	2.1901	2.1949	2.2638	1.0912	1.0900	2.6802	3.1108
C6	3.6100	2.5830	1.5529	1.5434	2.1587		2.1901	2.1949	2.2638	2.6802	3.1108	1.0912	1.0900
H7	3.1416	2.0792	1.0929	2.6611	2.1901	2.1901		2.7630	3.7330	3.0635	2.4841	3.0635	2.4841
H8	5.2605	4.1160	2.6853	1.0923	2.1949	2.1949	2.7630		1.7730	3.0750	2.5127	3.0750	2.5127
H9	5.2470	4.2409	3.1053	1.0899	2.2638	2.2638	3.7330	1.7730		2.5019	2.9617	2.5019	2.9617
H10	3.5012	2.7061	2.1912	2.1967	1.0912	2.6802	3.0635	3.0750	2.5019		1.7767	2.7760	3.7514
H11	4.1893	3.2216	2.2655	2.2778	1.0900	3.1108	2.4841	2.5127	2.9617	1.7767		3.7514	3.9324
H12	3.5012	2.7061	2.1912	2.1967	2.6802	1.0912	3.0635	3.0750	2.5019	2.7760	3.7514		1.7767
H13	4.1893	3.2216	2.2655	2.2778	3.1108	1.0900	2.4841	2.5127	2.9617	3.7514	3.9324	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.836	C2	C3	C5	118.673
C2	C3	C6	118.673	C2	C3	H7	108.937
C3	C5	C4	88.176	C3	C5	H10	110.716
C3	C5	H11	116.920	C3	C6	C4	88.176
C3	C6	H12	110.716	C3	C6	H13	116.920
C4	C5	H10	111.831	C4	C5	H11	118.751
C4	C6	H12	111.831	C4	C6	H13	118.751
C5	C3	C6	88.063	C5	C3	H7	110.532
C5	C4	C6	88.749	C5	C4	H8	111.621
C5	C4	H9	117.528	C6	C3	H7	110.532
C6	C4	H8	111.621	C6	C4	H9	117.528
H8	C4	H9	108.685	H10	C5	H11	109.085
H12	C6	H13	109.085

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.350
2	C	0.296
3	C	-0.186
4	C	-0.276
5	C	-0.270
6	C	-0.270
7	H	0.160
8	H	0.143
9	H	0.143
10	H	0.159
11	H	0.146
12	H	0.159
13	H	0.146

	x	y	z	Total
	-2.916	-3.043	0.000	4.215
CHELPG
AIM
ESP

	x	y	z
x	8.000	1.743	0.000
y	1.743	8.849	0.000
z	0.000	0.000	7.113

<r²>	155.430
(<r²>)^1/2	12.467

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)