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	hartrees
Energy at 0K	-247.969167
Energy at 298.15K	-247.977153
Nuclear repulsion energy	210.457567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3063	22.19
2	A'	3180	3042	6.29
3	A'	3128	2993	1.79
4	A'	3122	2987	0.76
5	A'	3118	2983	19.47
6	A'	2360	2258	9.81
7	A'	1543	1476	1.35
8	A'	1523	1457	7.04
9	A'	1369	1309	0.14
10	A'	1296	1240	7.05
11	A'	1253	1199	0.25
12	A'	1136	1087	3.00
13	A'	1081	1035	0.13
14	A'	954	913	0.87
15	A'	905	866	2.81
16	A'	753	720	2.30
17	A'	602	576	1.73
18	A'	558	534	1.46
19	A'	278	266	0.97
20	A'	113	108	2.07
21	A"	3192	3054	9.77
22	A"	3122	2987	27.75
23	A"	1515	1450	6.90
24	A"	1301	1245	5.70
25	A"	1286	1230	0.21
26	A"	1255	1201	1.45
27	A"	1218	1165	2.21
28	A"	1052	1007	0.59
29	A"	955	913	0.81
30	A"	930	889	2.05
31	A"	796	762	1.74
32	A"	597	571	0.19
33	A"	203	195	2.80

Atom	x (Å)	y (Å)	z (Å)
N1	1.662	2.065	0.000
C2	0.747	1.345	0.000
C3	-0.361	0.426	0.000
C4	-0.874	-1.697	0.000
C5	-0.361	-0.705	1.094
C6	-0.361	-0.705	-1.094
H7	-1.314	0.961	0.000
H8	-1.965	-1.751	0.000
H9	-0.447	-2.698	0.000
H10	0.663	-0.938	1.390
H11	-0.987	-0.536	1.968
H12	0.663	-0.938	-1.390
H13	-0.987	-0.536	-1.968

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1634	2.6030	4.5367	3.6000	3.6000	3.1742	5.2639	5.2086	3.4563	4.2014	3.4563	4.2014
C2	1.1634		1.4397	3.4474	2.5747	2.5747	2.0973	4.1159	4.2159	2.6743	3.2280	2.6743	3.2280
C3	2.6030	1.4397		2.1844	1.5739	1.5739	1.0929	2.7040	3.1256	2.2004	2.2785	2.2004	2.2785
C4	4.5367	3.4474	2.1844		1.5634	1.5634	2.6937	1.0918	1.0887	2.2070	2.2883	2.2070	2.2883
C5	3.6000	2.5747	1.5739	1.5634		2.1882	2.2092	2.2051	2.2751	1.0910	1.0887	2.6968	3.1305
C6	3.6000	2.5747	1.5739	1.5634	2.1882		2.2092	2.2051	2.2751	2.6968	3.1305	1.0910	1.0887
H7	3.1742	2.0973	1.0929	2.6937	2.2092	2.2092		2.7882	3.7602	3.0736	2.4940	3.0736	2.4940
H8	5.2639	4.1159	2.7040	1.0918	2.2051	2.2051	2.7882		1.7895	3.0818	2.5114	3.0818	2.5114
H9	5.2086	4.2159	3.1256	1.0887	2.2751	2.2751	3.7602	1.7895		2.5021	2.9738	2.5021	2.9738
H10	3.4563	2.6743	2.2004	2.2070	1.0910	2.6968	3.0736	3.0818	2.5021		1.7944	2.7796	3.7633
H11	4.2014	3.2280	2.2785	2.2883	1.0887	3.1305	2.4940	2.5114	2.9738	1.7944		3.7633	3.9369
H12	3.4563	2.6743	2.2004	2.2070	2.6968	1.0910	3.0736	3.0818	2.5021	2.7796	3.7633		1.7944
H13	4.2014	3.2280	2.2785	2.2883	3.1305	1.0887	2.4940	2.5114	2.9738	3.7633	3.9369	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.547	C2	C3	C5	117.309
C2	C3	C6	117.309	C2	C3	H7	111.073
C3	C5	C4	88.256	C3	C5	H10	109.995
C3	C5	H11	116.503	C3	C6	C4	88.256
C3	C6	H12	109.995	C3	C6	H13	116.503
C4	C5	H10	111.249	C4	C5	H11	118.165
C4	C6	H12	111.249	C4	C6	H13	118.165
C5	C3	C6	88.078	C5	C3	H7	110.576
C5	C4	C6	88.823	C5	C4	H8	111.051
C5	C4	H9	117.025	C6	C3	H7	110.576
C6	C4	H8	111.051	C6	C4	H9	117.025
H8	C4	H9	110.310	H10	C5	H11	110.817
H12	C6	H13	110.817

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B1B95/3-21G

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	-0.491
2	C	0.360
3	C	-0.344
4	C	-0.426
5	C	-0.377
6	C	-0.377
7	H	0.274
8	H	0.227
9	H	0.220
10	H	0.242
11	H	0.225
12	H	0.242
13	H	0.225

	x	y	z	Total
	-2.803	-2.773	0.000	3.943
CHELPG
AIM
ESP

	x	y	z
x	7.433	1.676	0.000
y	1.676	7.887	0.000
z	0.000	0.000	6.309

<r²>	153.461
(<r²>)^1/2	12.388

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)