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	hartrees
Energy at 0K	-248.291633
Energy at 298.15K	-248.299506
HF Energy	-247.733646
Nuclear repulsion energy	205.930963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3046	67.57
2	A'	3141	3025	8.05
3	A'	3093	2979	7.73
4	A'	3076	2962	14.88
5	A'	3068	2955	28.66
6	A'	2039	1963	0.79
7	A'	1536	1479	0.80
8	A'	1526	1470	6.02
9	A'	1387	1336	2.01
10	A'	1313	1264	1.89
11	A'	1250	1204	0.14
12	A'	1174	1131	1.88
13	A'	1071	1031	0.36
14	A'	942	907	1.25
15	A'	919	885	3.37
16	A'	765	737	3.02
17	A'	597	575	0.41
18	A'	509	491	2.82
19	A'	270	260	0.39
20	A'	140	135	2.66
21	A"	3151	3035	14.22
22	A"	3071	2957	57.41
23	A"	1521	1465	3.77
24	A"	1319	1270	2.93
25	A"	1290	1243	0.11
26	A"	1280	1233	0.11
27	A"	1217	1172	0.58
28	A"	1035	997	0.08
29	A"	950	915	2.39
30	A"	928	894	4.33
31	A"	833	803	0.85
32	A"	511	492	0.61
33	A"	174	167	3.09

Atom	x (Å)	y (Å)	z (Å)
N1	1.681	2.174	0.000
C2	0.752	1.392	0.000
C3	-0.354	0.404	0.000
C4	-0.911	-1.732	0.000
C5	-0.354	-0.741	1.109
C6	-0.354	-0.741	-1.109
H7	-1.328	0.926	0.000
H8	-2.014	-1.755	0.000
H9	-0.517	-2.762	0.000
H10	0.677	-1.002	1.403
H11	-0.970	-0.561	2.005
H12	0.677	-1.002	-1.403
H13	-0.970	-0.561	-2.005

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.2147	2.6974	4.6881	3.7242	3.7242	3.2581	5.3946	5.4036	3.6149	4.3049	3.6149	4.3049
C2	1.2147		1.4830	3.5391	2.6461	2.6461	2.1317	4.1905	4.3434	2.7761	3.2865	2.7761	3.2865
C3	2.6974	1.4830		2.2075	1.5938	1.5938	1.1051	2.7241	3.1700	2.2381	2.3092	2.2381	2.3092
C4	4.6881	3.5391	2.2075		1.5881	1.5881	2.6904	1.1040	1.1021	2.2410	2.3227	2.2410	2.3227
C5	3.7242	2.6461	1.5938	1.5881		2.2176	2.2262	2.2397	2.3108	1.1036	1.1022	2.7277	3.1794
C6	3.7242	2.6461	1.5938	1.5881	2.2176		2.2262	2.2397	2.3108	2.7277	3.1794	1.1036	1.1022
H7	3.2581	2.1317	1.1051	2.6904	2.2262	2.2262		2.7676	3.7754	3.1155	2.5221	3.1155	2.5221
H8	5.3946	4.1905	2.7241	1.1040	2.2397	2.2397	2.7676		1.8038	3.1273	2.5570	3.1273	2.5570
H9	5.4036	4.3434	3.1700	1.1021	2.3108	2.3108	3.7754	1.8038		2.5477	3.0111	2.5477	3.0111
H10	3.6149	2.7761	2.2381	2.2410	1.1036	2.7277	3.1155	3.1273	2.5477		1.8080	2.8059	3.8108
H11	4.3049	3.2865	2.3092	2.3227	1.1022	3.1794	2.5221	2.5570	3.0111	1.8080		3.8108	4.0105
H12	3.6149	2.7761	2.2381	2.2410	2.7277	1.1036	3.1155	3.1273	2.5477	2.8059	3.8108		1.8080
H13	4.3049	3.2865	2.3092	2.3227	3.1794	1.1022	2.5221	2.5570	3.0111	3.8108	4.0105	1.8080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.310	C2	C3	C5	118.594
C2	C3	C6	118.594	C2	C3	H7	110.056
C3	C5	C4	87.860	C3	C5	H10	110.831
C3	C5	H11	116.671	C3	C6	C4	87.860
C3	C6	H12	110.831	C3	C6	H13	116.671
C4	C5	H10	111.455	C4	C5	H11	118.271
C4	C6	H12	111.455	C4	C6	H13	118.271
C5	C3	C6	88.163	C5	C3	H7	109.820
C5	C4	C6	88.565	C5	C4	H8	111.327
C5	C4	H9	117.259	C6	C3	H7	109.820
C6	C4	H8	111.327	C6	C4	H9	117.259
H8	C4	H9	109.693	H10	C5	H11	110.099
H12	C6	H13	110.099

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2/LANL2DZ

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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All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)