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	hartrees
Energy at 0K	-210.128370
Energy at 298.15K
Nuclear repulsion energy	146.927195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3151	6.37
2	A'	3087	3077	1.11
3	A'	3071	3062	4.56
4	A'	2246	2239	29.57
5	A'	1463	1459	0.89
6	A'	1340	1336	0.15
7	A'	1173	1170	0.81
8	A'	1109	1106	0.38
9	A'	1034	1031	6.54
10	A'	922	919	20.02
11	A'	795	793	1.42
12	A'	730	728	4.40
13	A'	515	513	0.95
14	A'	207	206	3.52
15	A"	3146	3137	0.15
16	A"	3070	3061	13.12
17	A"	1442	1437	2.50
18	A"	1174	1171	0.65
19	A"	1083	1080	0.85
20	A"	1056	1053	7.04
21	A"	855	853	0.15
22	A"	794	792	8.11
23	A"	533	532	0.39
24	A"	209	209	2.23

Atom	x (Å)	y (Å)	z (Å)
H1	-1.793	1.018	1.276
H2	-1.793	1.018	-1.276
H3	-1.268	-0.737	-1.265
H4	-1.268	-0.737	1.265
H5	0.260	1.670	0.000
C6	0.000	0.614	0.000
N7	2.049	-0.991	0.000
C8	1.135	-0.270	0.000
C9	-1.274	0.220	0.752
C10	-1.274	0.220	-0.752

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5521	3.1325	1.8319	2.5035	2.2371	4.5192	3.4434	1.0862	2.2404
H2	2.5521		1.8319	3.1325	2.5035	2.2371	4.5192	3.4434	2.2404	1.0862
H3	3.1325	1.8319		2.5300	3.1193	2.2435	3.5593	2.7551	2.2327	1.0857
H4	1.8319	3.1325	2.5300		3.1193	2.2435	3.5593	2.7551	1.0857	2.2327
H5	2.5035	2.5035	3.1193	3.1193		1.0877	3.2063	2.1285	2.2416	2.2416
C6	2.2371	2.2371	2.2435	2.2435	1.0877		2.6029	1.4387	1.5315	1.5315
N7	4.5192	4.5192	3.5593	3.5593	3.2063	2.6029		1.1642	3.6165	3.6165
C8	3.4434	3.4434	2.7551	2.7551	2.1285	1.4387	1.1642		2.5711	2.5711
C9	1.0862	2.2404	2.2327	1.0857	2.2416	1.5315	3.6165	2.5711		1.5045
C10	2.2404	1.0862	1.0857	2.2327	2.2416	1.5315	3.6165	2.5711	1.5045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.017	H1	C9	C6	116.397
H1	C9	C10	118.829	H2	C10	H3	115.017
H2	C10	C6	116.397	H2	C10	C9	118.829
H3	C10	C6	116.988	H3	C10	C9	118.182
H4	C9	C6	116.988	H4	C9	C10	118.182
H5	C6	C8	114.086	H5	C6	C9	116.685
H5	C6	C10	116.685	C6	C8	N7	179.714
C6	C9	C10	60.581	C6	C10	C9	60.581
C8	C6	C9	119.874	C8	C6	C10	119.874
C9	C6	C10	58.838

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: BLYP/cc-pVTZ

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	0.107
2	H	0.107
3	H	0.115
4	H	0.115
5	H	0.122
6	C	-0.033
7	N	-0.064
8	C	-0.115
9	C	-0.177
10	C	-0.177

	x	y	z	Total
	-3.623	2.228	0.000	4.253
CHELPG
AIM
ESP

<r²>	115.674
(<r²>)^1/2	10.755

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)