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	hartrees
Energy at 0K	-248.193710
Energy at 298.15K	-248.198798
Nuclear repulsion energy	198.122221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3139	0.29
2	A'	3202	3075	12.38
3	A'	3098	2975	43.34
4	A'	2347	2254	68.75
5	A'	1561	1499	3.68
6	A'	1418	1362	4.66
7	A'	1209	1161	0.71
8	A'	1154	1109	9.27
9	A'	1114	1070	4.56
10	A'	959	920	2.04
11	A'	909	873	45.20
12	A'	790	758	6.55
13	A'	619	594	24.03
14	A'	525	504	0.56
15	A'	430	413	0.88
16	A'	194	186	3.06
17	A"	3204	3077	3.67
18	A"	3101	2978	24.28
19	A"	1517	1456	0.00
20	A"	1313	1261	0.00
21	A"	1158	1112	0.10
22	A"	1102	1058	0.14
23	A"	1040	999	0.50
24	A"	952	915	0.02
25	A"	859	825	0.05
26	A"	549	527	0.27
27	A"	190	183	5.80

Atom	x (Å)	y (Å)	z (Å)
H1	-0.691	-0.057	2.084
H2	-1.545	1.332	1.243
C3	-0.982	0.402	1.141
H4	-0.691	-0.057	-2.084
H5	-1.545	1.332	-1.243
C6	-0.982	0.402	-1.141
C7	0.000	0.290	0.000
H8	-1.364	-1.593	0.000
C9	-1.279	-0.515	0.000
N10	2.458	-0.502	0.000
C11	1.347	-0.153	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8346	1.0882	4.1690	3.7057	3.2711	2.2233	2.6752	2.2137	3.8027	2.9171
H2	1.8346		1.0924	3.7057	2.4867	2.6210	2.2402	3.1834	2.2427	4.5752	3.4805
C3	1.0882	1.0924		3.2711	2.6210	2.2826	1.5096	2.3294	1.4938	3.7351	2.6521
H4	4.1690	3.7057	3.2711		1.8346	1.0882	2.2233	2.6752	2.2137	3.8027	2.9171
H5	3.7057	2.4867	2.6210	1.8346		1.0924	2.2402	3.1834	2.2427	4.5752	3.4805
C6	3.2711	2.6210	2.2826	1.0882	1.0924		1.5096	2.3294	1.4938	3.7351	2.6521
C7	2.2233	2.2402	1.5096	2.2233	2.2402	1.5096		2.3247	1.5112	2.5825	1.4180
H8	2.6752	3.1834	2.3294	2.6752	3.1834	2.3294	2.3247		1.0809	3.9746	3.0699
C9	2.2137	2.2427	1.4938	2.2137	2.2427	1.4938	1.5112	1.0809		3.7370	2.6511
N10	3.8027	4.5752	3.7351	3.8027	4.5752	3.7351	2.5825	3.9746	3.7370		1.1645
C11	2.9171	3.4805	2.6521	2.9171	3.4805	2.6521	1.4180	3.0699	2.6511	1.1645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.552	H1	C3	C7	116.771
H1	C3	C9	117.179	H2	C3	C7	117.961
H2	C3	C9	119.450	C3	C7	C6	98.233
C3	C7	C9	59.275	C3	C7	C11	129.864
C3	C9	C6	99.640	C3	C9	C7	60.309
C3	C9	H8	128.865	H4	C6	H5	114.552
H4	C6	C7	116.771	H4	C6	C9	117.179
H5	C6	C7	117.961	H5	C6	C9	119.450
C6	C7	C9	59.275	C6	C7	C11	129.864
C6	C9	C7	60.309	C6	C9	H8	128.865
C7	C3	C9	60.416	C7	C6	C9	60.416
C7	C9	H8	126.697	C7	C11	N10	179.283
C9	C7	C11	129.634

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	H	0.176	0.163	0.185
2	H	0.161	0.134	0.167
3	C	-0.326	-0.327	-0.382
4	H	0.176	0.163	0.185
5	H	0.161	0.134	0.167
6	C	-0.326	-0.327	-0.382
7	C	0.066	0.049	0.029
8	H	0.181	0.107	0.136
9	C	-0.086	0.017	-0.008
10	N	-0.486	-0.470	-0.461
11	C	0.304	0.358	0.362

	x	y	z	Total
	-4.001	0.394	0.000	4.020
CHELPG	-4.025	0.446	0.000	4.050
AIM
ESP	-4.041	0.422	0.000	4.063

	x	y	z
x	9.853	-1.014	0.000
y	-1.014	5.941	0.000
z	0.000	0.000	6.864

<r²>	144.649
(<r²>)^1/2	12.027

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

using model chemistry: B3LYP/6-31G*

States and conformations

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