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	hartrees
Energy at 0K	-247.579947
Energy at 298.15K	-247.585042
HF Energy	-246.628825
Nuclear repulsion energy	198.535270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3139	1.49
2	A'	3265	3083	6.08
3	A'	3149	2974	21.27
4	A'	2215	2092	17.93
5	A'	1550	1464	3.04
6	A'	1427	1348	4.10
7	A'	1215	1147	0.82
8	A'	1152	1088	12.38
9	A'	1113	1051	3.68
10	A'	961	908	5.26
11	A'	916	865	36.64
12	A'	785	742	15.65
13	A'	626	591	17.30
14	A'	511	482	0.70
15	A'	426	402	0.87
16	A'	185	175	2.99
17	A"	3267	3085	0.07
18	A"	3156	2981	12.91
19	A"	1499	1416	0.23
20	A"	1315	1242	0.11
21	A"	1166	1101	0.07
22	A"	1103	1042	0.04
23	A"	1044	986	0.41
24	A"	952	899	0.00
25	A"	881	832	0.00
26	A"	545	515	0.14
27	A"	185	174	6.01

Atom	x (Å)	y (Å)	z (Å)
H1	-0.684	-0.038	2.076
H2	-1.545	1.337	1.216
C3	-0.978	0.412	1.134
H4	-0.684	-0.038	-2.076
H5	-1.545	1.337	-1.216
C6	-0.978	0.412	-1.134
C7	0.000	0.298	0.000
H8	-1.338	-1.588	0.000
C9	-1.273	-0.514	0.000
N10	2.452	-0.529	0.000
C11	1.335	-0.161	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8368	1.0847	4.1522	3.6699	3.2551	2.2117	2.6722	2.2099	3.7930	2.8984
H2	1.8368		1.0880	3.6699	2.4310	2.5881	2.2238	3.1747	2.2309	4.5757	3.4662
C3	1.0847	1.0880		3.2551	2.5881	2.2684	1.5018	2.3280	1.4939	3.7330	2.6385
H4	4.1522	3.6699	3.2551		1.8368	1.0847	2.2117	2.6722	2.2099	3.7930	2.8984
H5	3.6699	2.4310	2.5881	1.8368		1.0880	2.2238	3.1747	2.2309	4.5757	3.4662
C6	3.2551	2.5881	2.2684	1.0847	1.0880		1.5018	2.3280	1.4939	3.7330	2.6385
C7	2.2117	2.2238	1.5018	2.2117	2.2238	1.5018		2.3128	1.5102	2.5876	1.4111
H8	2.6722	3.1747	2.3280	2.6722	3.1747	2.3280	2.3128		1.0766	3.9354	3.0300
C9	2.2099	2.2309	1.4939	2.2099	2.2309	1.4939	1.5102	1.0766		3.7255	2.6318
N10	3.7930	4.5757	3.7330	3.7930	4.5757	3.7330	2.5876	3.9354	3.7255		1.1765
C11	2.8984	3.4662	2.6385	2.8984	3.4662	2.6385	1.4111	3.0300	2.6318	1.1765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.431	H1	C3	C7	116.616
H1	C3	C9	117.081	H2	C3	C7	117.440
H2	C3	C9	118.708	C3	C7	C6	98.087
C3	C7	C9	59.466	C3	C7	C11	129.826
C3	C9	C6	98.794	C3	C9	C7	59.988
C3	C9	H8	129.104	H4	C6	H5	115.431
H4	C6	C7	116.616	H4	C6	C9	117.081
H5	C6	C7	117.440	H5	C6	C9	118.708
C6	C7	C9	59.466	C6	C7	C11	129.826
C6	C9	C7	59.988	C6	C9	H8	129.104
C7	C3	C9	60.546	C7	C6	C9	60.546
C7	C9	H8	125.951	C7	C11	N10	179.262
C9	C7	C11	128.518

All results from a given calculation for C₅H₅N (Bicyclo[1.1.0]butane-1-carbonitrile)

using model chemistry: MP2/6-31G(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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All results from a given calculation for C5H5N (Bicyclo[1.1.0]butane-1-carbonitrile)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₅N (Bicyclo[1.1.0]butane-1-carbonitrile)