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	hartrees
Energy at 0K	-209.882957
Energy at 298.15K	-209.888096
Nuclear repulsion energy	146.599200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3156	3.21
2	A'	3113	3078	0.40
3	A'	3095	3059	3.13
4	A'	2258	2232	38.99
5	A'	1460	1443	0.97
6	A'	1340	1325	0.22
7	A'	1193	1179	0.75
8	A'	1105	1092	0.45
9	A'	1027	1015	8.94
10	A'	952	942	26.41
11	A'	795	786	2.23
12	A'	741	732	3.42
13	A'	514	508	1.13
14	A'	206	204	3.29
15	A"	3179	3143	0.21
16	A"	3092	3057	9.44
17	A"	1424	1408	4.06
18	A"	1162	1148	0.89
19	A"	1066	1054	2.84
20	A"	1042	1030	8.26
21	A"	872	862	0.32
22	A"	807	798	9.53
23	A"	533	527	0.23
24	A"	208	206	1.96

Atom	x (Å)	y (Å)	z (Å)
H1	0.343	2.038	1.280
H2	0.343	2.038	-1.280
H3	-1.131	0.930	-1.268
H4	-1.131	0.930	1.268
H5	1.669	0.332	0.000
C6	0.580	0.216	0.000
N7	-0.231	-2.272	0.000
C8	0.136	-1.154	0.000
C9	-0.231	1.272	0.752
C10	-0.231	1.272	-0.752

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5591	3.1449	1.8439	2.5113	2.2390	4.5321	3.4451	1.0931	2.2453
H2	2.5591		1.8439	3.1449	2.5113	2.2390	4.5321	3.4451	2.2453	1.0931
H3	3.1449	1.8439		2.5362	3.1309	2.2460	3.5592	2.7485	2.2375	1.0926
H4	1.8439	3.1449	2.5362		3.1309	2.2460	3.5592	2.7485	1.0926	2.2375
H5	2.5113	2.5113	3.1309	3.1309		1.0947	3.2225	2.1346	2.2487	2.2487
C6	2.2390	2.2390	2.2460	2.2460	1.0947		2.6166	1.4403	1.5287	1.5287
N7	4.5321	4.5321	3.5592	3.5592	3.2225	2.6166		1.1763	3.6224	3.6224
C8	3.4451	3.4451	2.7485	2.7485	2.1346	1.4403	1.1763		2.5659	2.5659
C9	1.0931	2.2453	2.2375	1.0926	2.2487	1.5287	3.6224	2.5659		1.5032
C10	2.2453	1.0931	1.0926	2.2375	2.2487	1.5287	3.6224	2.5659	1.5032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.051	H1	C9	C6	116.309
H1	C9	C10	118.881	H2	C10	H3	115.051
H2	C10	C6	116.309	H2	C10	C9	118.881
H3	C10	C6	116.940	H3	C10	C9	118.210
H4	C9	C6	116.940	H4	C9	C10	118.210
H5	C6	C8	114.024	H5	C6	C9	117.033
H5	C6	C10	117.033	C6	C8	N7	179.813
C6	C9	C10	60.551	C6	C10	C9	60.551
C8	C6	C9	119.563	C8	C6	C10	119.563
C9	C6	C10	58.899

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBE/6-31+G**

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	0.185
2	H	0.185
3	H	0.194
4	H	0.194
5	H	0.203
6	C	0.151
7	N	-0.489
8	C	0.089
9	C	-0.357
10	C	-0.357

	x	y	z	Total
	0.890	4.340	0.000	4.430
CHELPG
AIM
ESP

	x	y	z
x	6.013	0.377	0.000
y	0.377	10.009	0.000
z	0.000	0.000	6.270

<r²>	115.991
(<r²>)^1/2	10.770

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)