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	hartrees
Energy at 0K	-247.932167
Energy at 298.15K
HF Energy	-247.655605
Nuclear repulsion energy	198.235645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3130	0.03
2	A'	3235	3069	12.50
3	A'	3130	2970	37.63
4	A'	2288	2171	44.21
5	A'	1576	1495	3.42
6	A'	1431	1357	4.85
7	A'	1221	1159	0.76
8	A'	1168	1108	10.23
9	A'	1125	1067	4.44
10	A'	969	920	2.05
11	A'	917	870	47.02
12	A'	792	751	8.33
13	A'	624	592	22.78
14	A'	520	493	0.57
15	A'	429	407	0.89
16	A'	193	183	2.96
17	A"	3237	3071	2.40
18	A"	3135	2974	21.67
19	A"	1533	1454	0.01
20	A"	1329	1261	0.00
21	A"	1174	1114	0.09
22	A"	1116	1059	0.11
23	A"	1053	999	0.42
24	A"	963	914	0.01
25	A"	874	829	0.03
26	A"	548	520	0.29
27	A"	190	180	5.81

Atom	x (Å)	y (Å)	z (Å)
H1	-0.146	0.680	2.081
H2	1.121	1.701	1.238
C3	0.270	1.026	1.138
H4	-0.146	0.680	-2.081
H5	1.121	1.701	-1.238
C6	0.270	1.026	-1.138
C7	0.270	0.044	0.000
H8	-1.758	1.181	0.000
C9	-0.679	1.197	0.000
N10	-0.164	-2.509	0.000
C11	0.028	-1.357	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8326	1.0870	4.1615	3.6957	3.2641	2.2153	2.6795	2.2091	3.8077	2.9172
H2	1.8326		1.0904	3.6957	2.4750	2.6121	2.2363	3.1768	2.2415	4.5721	3.4754
C3	1.0870	1.0904		3.2641	2.6121	2.2763	1.5034	2.3312	1.4918	3.7388	2.6522
H4	4.1615	3.6957	3.2641		1.8326	1.0870	2.2153	2.6795	2.2091	3.8077	2.9172
H5	3.6957	2.4750	2.6121	1.8326		1.0904	2.2363	3.1768	2.2415	4.5721	3.4754
C6	3.2641	2.6121	2.2763	1.0870	1.0904		1.5034	2.3312	1.4918	3.7388	2.6522
C7	2.2153	2.2363	1.5034	2.2153	2.2363	1.5034		2.3255	1.4934	2.5892	1.4218
H8	2.6795	3.1768	2.3312	2.6795	3.1768	2.3312	2.3255		1.0797	4.0193	3.1036
C9	2.2091	2.2415	1.4918	2.2091	2.2415	1.4918	1.4934	1.0797		3.7412	2.6501
N10	3.8077	4.5721	3.7388	3.8077	4.5721	3.7388	2.5892	4.0193	3.7412		1.1674
C11	2.9172	3.4754	2.6522	2.9172	3.4754	2.6522	1.4218	3.1036	2.6501	1.1674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.634	H1	C3	C7	116.651
H1	C3	C9	117.025	H2	C3	C7	118.253
H2	C3	C9	119.665	C3	C7	C6	98.413
C3	C7	C9	59.705	C3	C7	C11	130.075
C3	C9	C6	99.454	C3	C9	C7	60.479
C3	C9	H8	129.377	H4	C6	H5	114.634
H4	C6	C7	116.651	H4	C6	C9	117.025
H5	C6	C7	118.253	H5	C6	C9	119.665
C6	C7	C9	59.705	C6	C7	C11	130.075
C6	C9	C7	60.479	C6	C9	H8	129.377
C7	C3	C9	59.816	C7	C6	C9	59.816
C7	C9	H8	128.601	C7	C11	N10	179.660
C9	C7	C11	130.734

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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