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	hartrees
Energy at 0K	-249.190289
Energy at 298.15K	-249.198045
Nuclear repulsion energy	210.059470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3044	40.01
2	A'	3050	3022	10.95
3	A'	3009	2982	1.61
4	A'	2999	2971	28.43
5	A'	2995	2968	2.42
6	A'	2262	2241	14.54
7	A'	1460	1447	1.21
8	A'	1437	1424	4.69
9	A'	1309	1297	1.00
10	A'	1230	1219	1.67
11	A'	1197	1187	0.10
12	A'	1086	1076	1.79
13	A'	1058	1048	0.02
14	A'	944	935	1.06
15	A'	875	867	1.34
16	A'	733	727	1.57
17	A'	570	564	1.15
18	A'	519	514	0.76
19	A'	257	254	1.17
20	A'	122	120	2.66
21	A"	3064	3036	14.72
22	A"	3006	2979	44.72
23	A"	1429	1416	3.63
24	A"	1232	1221	2.81
25	A"	1211	1200	0.42
26	A"	1193	1182	0.42
27	A"	1167	1156	0.70
28	A"	1000	991	0.03
29	A"	929	920	0.00
30	A"	921	913	2.62
31	A"	766	759	1.06
32	A"	530	525	0.02
33	A"	174	173	3.92

Atom	x (Å)	y (Å)	z (Å)
N1	1.621	2.127	0.000
C2	0.731	1.372	0.000
C3	-0.348	0.401	0.000
C4	-0.863	-1.707	0.000
C5	-0.348	-0.725	1.087
C6	-0.348	-0.725	-1.087
H7	-1.312	0.935	0.000
H8	-1.961	-1.772	0.000
H9	-0.450	-2.724	0.000
H10	0.679	-0.961	1.400
H11	-0.966	-0.552	1.978
H12	0.679	-0.961	-1.400
H13	-0.966	-0.552	-1.978

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1671	2.6182	4.5680	3.6320	3.6320	3.1661	5.2944	5.2747	3.5190	4.2171	3.5190	4.2171
C2	1.1671		1.4514	3.4666	2.5965	2.5965	2.0896	4.1388	4.2628	2.7210	3.2396	2.7210	3.2396
C3	2.6182	1.4514		2.1700	1.5651	1.5651	1.1019	2.7063	3.1272	2.2069	2.2812	2.2069	2.2812
C4	4.5680	3.4666	2.1700		1.5523	1.5523	2.6797	1.1005	1.0980	2.2118	2.2926	2.2118	2.2926
C5	3.6320	2.5965	1.5651	1.5523		2.1735	2.2058	2.2088	2.2778	1.0993	1.0982	2.7006	3.1312
C6	3.6320	2.5965	1.5651	1.5523	2.1735		2.2058	2.2088	2.2778	2.7006	3.1312	1.0993	1.0982
H7	3.1661	2.0896	1.1019	2.6797	2.2058	2.2058		2.7833	3.7594	3.0852	2.4988	3.0852	2.4988
H8	5.2944	4.1388	2.7063	1.1005	2.2088	2.2088	2.7833		1.7866	3.0963	2.5277	3.0963	2.5277
H9	5.2747	4.2628	3.1272	1.0980	2.2778	2.2778	3.7594	1.7866		2.5184	2.9827	2.5184	2.9827
H10	3.5190	2.7210	2.2069	2.2118	1.0993	2.7006	3.0852	3.0963	2.5184		1.7909	2.7997	3.7792
H11	4.2171	3.2396	2.2812	2.2926	1.0982	3.1312	2.4988	2.5277	2.9827	1.7909		3.7792	3.9559
H12	3.5190	2.7210	2.2069	2.2118	2.7006	1.0993	3.0852	3.0963	2.5184	2.7997	3.7792		1.7909
H13	4.2171	3.2396	2.2812	2.2926	3.1312	1.0982	2.4988	2.5277	2.9827	3.7792	3.9559	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.377	C2	C3	C5	118.759
C2	C3	C6	118.759	C2	C3	H7	109.079
C3	C5	C4	88.226	C3	C5	H10	110.628
C3	C5	H11	116.767	C3	C6	C4	88.226
C3	C6	H12	110.628	C3	C6	H13	116.767
C4	C5	H10	111.916	C4	C5	H11	118.750
C4	C6	H12	111.916	C4	C6	H13	118.750
C5	C3	C6	87.954	C5	C3	H7	110.394
C5	C4	C6	88.865	C5	C4	H8	111.603
C5	C4	H9	117.478	C6	C3	H7	110.394
C6	C4	H8	111.603	C6	C4	H9	117.478
H8	C4	H9	108.710	H10	C5	H11	109.171
H12	C6	H13	109.171

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: PBEPBE/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	-0.233
2	C	0.101
3	C	-0.245
4	C	-0.267
5	C	-0.188
6	C	-0.188
7	H	0.169
8	H	0.136
9	H	0.136
10	H	0.148
11	H	0.141
12	H	0.148
13	H	0.141

	x	y	z	Total
	-2.867	-2.992	0.000	4.144
CHELPG
AIM
ESP

	x	y	z
x	8.562	1.953	0.000
y	1.953	9.520	0.000
z	0.000	0.000	7.634

<r²>	157.876
(<r²>)^1/2	12.565

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

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

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)