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	hartrees
Energy at 0K	-208.923845
Energy at 298.15K	-208.929282
Nuclear repulsion energy	147.683371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3157	1.34
2	A'	3233	3086	0.05
3	A'	3205	3060	1.55
4	A'	2373	2266	24.01
5	A'	1532	1463	1.30
6	A'	1402	1339	2.08
7	A'	1201	1146	1.71
8	A'	1175	1122	2.03
9	A'	1102	1052	19.02
10	A'	965	922	21.08
11	A'	830	793	1.82
12	A'	779	743	5.73
13	A'	571	545	2.59
14	A'	239	229	2.30
15	A"	3291	3142	0.18
16	A"	3201	3056	4.96
17	A"	1514	1445	9.35
18	A"	1223	1167	1.02
19	A"	1151	1099	1.11
20	A"	1122	1072	17.30
21	A"	924	882	1.43
22	A"	838	800	11.44
23	A"	615	587	0.25
24	A"	240	229	0.99

Atom	x (Å)	y (Å)	z (Å)
H1	-1.805	0.980	1.266
H2	-1.805	0.980	-1.266
H3	-1.213	-0.756	-1.262
H4	-1.213	-0.756	1.262
H5	0.241	1.690	0.000
C6	0.000	0.634	0.000
N7	2.027	-0.975	0.000
C8	1.117	-0.250	0.000
C9	-1.258	0.198	0.754
C10	-1.258	0.198	-0.754

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5311	3.1228	1.8340	2.5085	2.2314	4.4846	3.4137	1.0823	2.2338
H2	2.5311		1.8340	3.1228	2.5085	2.2314	4.4846	3.4137	2.2338	1.0823
H3	3.1228	1.8340		2.5240	3.1129	2.2353	3.4844	2.6978	2.2311	1.0817
H4	1.8340	3.1228	2.5240		3.1129	2.2353	3.4844	2.6978	1.0817	2.2311
H5	2.5085	2.5085	3.1129	3.1129		1.0831	3.2087	2.1288	2.2456	2.2456
C6	2.2314	2.2314	2.2353	2.2353	1.0831		2.5886	1.4247	1.5304	1.5304
N7	4.4846	4.4846	3.4844	3.4844	3.2087	2.5886		1.1639	3.5695	3.5695
C8	3.4137	3.4137	2.6978	2.6978	2.1288	1.4247	1.1639		2.5322	2.5322
C9	1.0823	2.2338	2.2311	1.0817	2.2456	1.5304	3.5695	2.5322		1.5086
C10	2.2338	1.0823	1.0817	2.2311	2.2456	1.5304	3.5695	2.5322	1.5086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.876	H1	C9	C6	116.257
H1	C9	C10	118.188	H2	C10	H3	115.876
H2	C10	C6	116.257	H2	C10	C9	118.188
H3	C10	C6	116.634	H3	C10	C9	117.992
H4	C9	C6	116.634	H4	C9	C10	117.992
H5	C6	C8	115.502	H5	C6	C9	117.437
H5	C6	C10	117.437	C6	C8	N7	179.821
C6	C9	C10	60.471	C6	C10	C9	60.471
C8	C6	C9	117.891	C8	C6	C10	117.891
C9	C6	C10	59.059

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: mPW1PW91/3-21G

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	0.252
2	H	0.252
3	H	0.261
4	H	0.261
5	H	0.284
6	C	-0.368
7	N	-0.504
8	C	0.381
9	C	-0.409
10	C	-0.409

	x	y	z	Total
	-3.446	2.094	0.000	4.032
CHELPG
AIM
ESP

<r²>	113.326
(<r²>)^1/2	10.645

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)