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	hartrees
Energy at 0K	-210.057652
Energy at 298.15K	-210.062920
Nuclear repulsion energy	147.592273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3130	4.89
2	A'	3196	3058	0.78
3	A'	3178	3040	3.64
4	A'	2369	2266	33.24
5	A'	1529	1463	0.66
6	A'	1401	1341	0.38
7	A'	1238	1184	1.21
8	A'	1150	1100	0.75
9	A'	1079	1033	5.80
10	A'	986	943	26.13
11	A'	823	788	2.16
12	A'	768	735	3.46
13	A'	535	512	0.63
14	A'	214	205	3.85
15	A"	3259	3118	0.21
16	A"	3174	3037	9.95
17	A"	1489	1425	3.52
18	A"	1212	1160	0.68
19	A"	1119	1070	1.96
20	A"	1093	1046	8.38
21	A"	923	883	0.29
22	A"	839	802	9.22
23	A"	557	533	0.95
24	A"	217	208	2.48

Atom	x (Å)	y (Å)	z (Å)
H1	-1.779	1.028	1.271
H2	-1.779	1.028	-1.271
H3	-1.260	-0.727	-1.261
H4	-1.260	-0.727	1.261
H5	0.272	1.669	0.000
C6	0.000	0.617	0.000
N7	2.030	-1.008	0.000
C8	1.125	-0.279	0.000
C9	-1.263	0.229	0.747
C10	-1.263	0.229	-0.747

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5420	3.1236	1.8297	2.4967	2.2246	4.5024	3.4284	1.0859	2.2305
H2	2.5420		1.8297	3.1236	2.4967	2.2246	4.5024	3.4284	2.2305	1.0859
H3	3.1236	1.8297		2.5212	3.1111	2.2323	3.5353	2.7346	2.2233	1.0854
H4	1.8297	3.1236	2.5212		3.1111	2.2323	3.5353	2.7346	1.0854	2.2233
H5	2.4967	2.4967	3.1111	3.1111		1.0870	3.2030	2.1268	2.2333	2.2333
C6	2.2246	2.2246	2.2323	2.2323	1.0870		2.6006	1.4380	1.5174	1.5174
N7	4.5024	4.5024	3.5353	3.5353	3.2030	2.6006		1.1626	3.5964	3.5964
C8	3.4284	3.4284	2.7346	2.7346	2.1268	1.4380	1.1626		2.5526	2.5526
C9	1.0859	2.2305	2.2233	1.0854	2.2333	1.5174	3.5964	2.5526		1.4933
C10	2.2305	1.0859	1.0854	2.2233	2.2333	1.5174	3.5964	2.5526	1.4933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.848	H1	C9	C6	116.433
H1	C9	C10	118.874	H2	C10	H3	114.848
H2	C10	C6	116.433	H2	C10	C9	118.874
H3	C10	C6	117.144	H3	C10	C9	118.264
H4	C9	C6	117.144	H4	C9	C10	118.264
H5	C6	C8	114.046	H5	C6	C9	117.117
H5	C6	C10	117.117	C6	C8	N7	179.735
C6	C9	C10	60.524	C6	C10	C9	60.524
C8	C6	C9	119.447	C8	C6	C10	119.447
C9	C6	C10	58.952

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

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	ESP
1	H	0.200	0.165
2	H	0.200	0.165
3	H	0.211	0.181
4	H	0.211	0.181
5	H	0.226	0.186
6	C	-0.231	-0.210
7	N	-0.488	-0.448
8	C	0.363	0.368
9	C	-0.346	-0.294
10	C	-0.346	-0.294

	x	y	z	Total
	-3.596	2.261	0.000	4.247
CHELPG
AIM
ESP	-3.581	2.264	0.000	4.237

<r²>	114.071
(<r²>)^1/2	10.680

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)