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	hartrees
Energy at 0K	-248.284590
Energy at 298.15K	-248.289720
HF Energy	-248.284590
Nuclear repulsion energy	199.042456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3140	0.00
2	A'	3182	3078	10.62
3	A'	3076	2976	40.58
4	A'	2327	2252	84.17
5	A'	1538	1488	3.39
6	A'	1407	1361	5.24
7	A'	1196	1157	0.51
8	A'	1141	1104	11.90
9	A'	1105	1070	4.41
10	A'	953	922	0.52
11	A'	902	873	46.68
12	A'	796	770	7.26
13	A'	610	590	24.49
14	A'	531	513	0.30
15	A'	430	416	0.75
16	A'	196	189	3.33
17	A"	3184	3080	1.94
18	A"	3080	2980	24.53
19	A"	1493	1444	0.52
20	A"	1294	1252	0.00
21	A"	1147	1110	0.06
22	A"	1091	1055	0.03
23	A"	1030	996	0.65
24	A"	942	912	0.04
25	A"	846	818	0.10
26	A"	553	535	0.20
27	A"	190	184	6.25

Atom	x (Å)	y (Å)	z (Å)
H1	-0.134	0.677	2.077
H2	1.141	1.680	1.235
C3	0.285	1.017	1.138
H4	-0.134	0.677	-2.077
H5	1.141	1.680	-1.235
C6	0.285	1.017	-1.138
C7	0.285	0.032	0.000
H8	-1.734	1.163	0.000
C9	-0.659	1.204	0.000
N10	-0.211	-2.485	0.000
C11	0.003	-1.351	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8274	1.0826	4.1535	3.6881	3.2600	2.2148	2.6657	2.2057	3.7842	2.9060
H2	1.8274		1.0869	3.6881	2.4709	2.6089	2.2306	3.1714	2.2346	4.5497	3.4649
C3	1.0826	1.0869		3.2600	2.6089	2.2765	1.5057	2.3218	1.4904	3.7160	2.6425
H4	4.1535	3.6881	3.2600		1.8274	1.0826	2.2148	2.6657	2.2057	3.7842	2.9060
H5	3.6881	2.4709	2.6089	1.8274		1.0869	2.2306	3.1714	2.2346	4.5497	3.4649
C6	3.2600	2.6089	2.2765	1.0826	1.0869		1.5057	2.3218	1.4904	3.7160	2.6425
C7	2.2148	2.2306	1.5057	2.2148	2.2306	1.5057		2.3136	1.5048	2.5652	1.4109
H8	2.6657	3.1714	2.3218	2.6657	3.1714	2.3218	2.3136		1.0754	3.9528	3.0548
C9	2.2057	2.2346	1.4904	2.2057	2.2346	1.4904	1.5048	1.0754		3.7160	2.6388
N10	3.7842	4.5497	3.7160	3.7842	4.5497	3.7160	2.5652	3.9528	3.7160		1.1544
C11	2.9060	3.4649	2.6425	2.9060	3.4649	2.6425	1.4109	3.0548	2.6388	1.1544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.763	H1	C3	C7	116.726
H1	C3	C9	117.137	H2	C3	C7	117.813
H2	C3	C9	119.405	C3	C7	C6	98.220
C3	C7	C9	59.348	C3	C7	C11	129.897
C3	C9	C6	99.586	C3	C9	C7	60.354
C3	C9	H8	128.907	H4	C6	H5	114.763
H4	C6	C7	116.726	H4	C6	C9	117.137
H5	C6	C7	117.813	H5	C6	C9	119.405
C6	C7	C9	59.348	C6	C7	C11	129.897
C6	C9	C7	60.354	C6	C9	H8	128.907
C7	C3	C9	60.298	C7	C6	C9	60.298
C7	C9	H8	126.649	C7	C11	N10	179.134
C9	C7	C11	129.626

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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