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	hartrees
Energy at 0K	-248.018341
Energy at 298.15K	-248.023500
Nuclear repulsion energy	197.147378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3172	0.05
2	A'	3239	3102	15.55
3	A'	3130	2998	34.40
4	A'	2311	2213	87.14
5	A'	1563	1497	2.99
6	A'	1436	1375	6.36
7	A'	1203	1152	0.43
8	A'	1179	1129	19.33
9	A'	1126	1079	3.63
10	A'	964	923	2.89
11	A'	929	890	46.46
12	A'	804	770	5.32
13	A'	616	590	22.04
14	A'	533	510	0.88
15	A'	439	420	1.44
16	A'	201	192	2.51
17	A"	3240	3103	2.30
18	A"	3134	3001	18.97
19	A"	1523	1459	1.30
20	A"	1307	1251	0.09
21	A"	1172	1122	0.97
22	A"	1119	1072	0.03
23	A"	1041	997	0.16
24	A"	967	926	0.59
25	A"	852	816	0.02
26	A"	557	533	0.89
27	A"	192	184	4.42

Atom	x (Å)	y (Å)	z (Å)
H1	-0.710	-0.068	2.091
H2	-1.548	1.316	1.234
C3	-0.992	0.383	1.144
H4	-0.710	-0.068	-2.091
H5	-1.548	1.316	-1.234
C6	-0.992	0.383	-1.144
C7	0.000	0.250	0.000
H8	-1.431	-1.617	0.000
C9	-1.292	-0.548	0.000
N10	2.494	-0.424	0.000
C11	1.358	-0.119	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8314	1.0864	4.1826	3.6981	3.2791	2.2313	2.7006	2.2232	3.8421	2.9414
H2	1.8314		1.0895	3.6981	2.4678	2.6144	2.2482	3.1840	2.2501	4.5703	3.4682
C3	1.0864	1.0895		3.2791	2.6144	2.2886	1.5205	2.3457	1.5053	3.7570	2.6622
H4	4.1826	3.6981	3.2791		1.8314	1.0864	2.2313	2.7006	2.2232	3.8421	2.9414
H5	3.6981	2.4678	2.6144	1.8314		1.0895	2.2482	3.1840	2.2501	4.5703	3.4682
C6	3.2791	2.6144	2.2886	1.0864	1.0895		1.5205	2.3457	1.5053	3.7570	2.6622
C7	2.2313	2.2482	1.5205	2.2313	2.2482	1.5205		2.3529	1.5186	2.5834	1.4076
H8	2.7006	3.1840	2.3457	2.7006	3.1840	2.3457	2.3529		1.0779	4.1022	3.1662
C9	2.2232	2.2501	1.5053	2.2232	2.2501	1.5053	1.5186	1.0779		3.7874	2.6843
N10	3.8421	4.5703	3.7570	3.8421	4.5703	3.7570	2.5834	4.1022	3.7874		1.1759
C11	2.9414	3.4682	2.6622	2.9414	3.4682	2.6622	1.4076	3.1662	2.6843	1.1759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.628	H1	C3	C7	116.732
H1	C3	C9	117.221	H2	C3	C7	117.997
H2	C3	C9	119.392	C3	C7	C6	97.627
C3	C7	C9	59.382	C3	C7	C11	130.746
C3	C9	C6	98.958	C3	C9	C7	60.373
C3	C9	H8	129.726	H4	C6	H5	114.628
H4	C6	C7	116.732	H4	C6	C9	117.221
H5	C6	C7	117.997	H5	C6	C9	119.392
C6	C7	C9	59.382	C6	C7	C11	130.746
C6	C9	C7	60.373	C6	C9	H8	129.726
C7	C3	C9	60.245	C7	C6	C9	60.245
C7	C9	H8	129.171	C7	C11	N10	179.829
C9	C7	C11	133.051

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

using model chemistry: B3PW91/6-31G

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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Number	Element	Mulliken
1	H	0.196
2	H	0.181
3	C	-0.289
4	H	0.196
5	H	0.181
6	C	-0.289
7	C	-0.059
8	H	0.200
9	C	-0.110
10	N	-0.281
11	C	0.074

<r²>	146.370
(<r²>)^1/2	12.098

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

using model chemistry: B3PW91/6-31G

States and conformations

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