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	hartrees
Energy at 0K	-209.988969
Energy at 298.15K	-209.994124
Nuclear repulsion energy	145.389229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3166	12.87
2	A'	3107	3084	2.41
3	A'	3095	3072	4.59
4	A'	2204	2188	29.91
5	A'	1491	1480	0.73
6	A'	1363	1353	0.16
7	A'	1186	1177	1.07
8	A'	1127	1118	1.11
9	A'	1068	1060	8.87
10	A'	929	922	21.24
11	A'	810	804	1.24
12	A'	734	729	5.44
13	A'	515	511	2.28
14	A'	209	208	2.60
15	A"	3174	3150	0.16
16	A"	3092	3068	13.45
17	A"	1479	1468	4.00
18	A"	1194	1185	0.82
19	A"	1110	1101	0.18
20	A"	1083	1075	12.30
21	A"	875	869	1.45
22	A"	794	788	8.09
23	A"	525	521	0.14
24	A"	207	206	1.77

Atom	x (Å)	y (Å)	z (Å)
H1	-1.811	1.018	1.290
H2	-1.811	1.018	-1.290
H3	-1.289	-0.742	-1.277
H4	-1.289	-0.742	1.277
H5	0.254	1.680	0.000
C6	0.000	0.616	0.000
N7	2.080	-0.996	0.000
C8	1.145	-0.263	0.000
C9	-1.290	0.219	0.760
C10	-1.290	0.219	-0.760

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5808	3.1562	1.8356	2.5237	2.2600	4.5673	3.4712	1.0918	2.2611
H2	2.5808		1.8356	3.1562	2.5237	2.2600	4.5673	3.4712	2.2611	1.0918
H3	3.1562	1.8356		2.5541	3.1429	2.2669	3.6120	2.7908	2.2519	1.0913
H4	1.8356	3.1562	2.5541		3.1429	2.2669	3.6120	2.7908	1.0913	2.2519
H5	2.5237	2.5237	3.1429	3.1429		1.0934	3.2392	2.1378	2.2573	2.2573
C6	2.2600	2.2600	2.2669	2.2669	1.0934		2.6313	1.4442	1.5490	1.5490
N7	4.5673	4.5673	3.6120	3.6120	3.2392	2.6313		1.1872	3.6617	3.6617
C8	3.4712	3.4712	2.7908	2.7908	2.1378	1.4442	1.1872		2.5964	2.5964
C9	1.0918	2.2611	2.2519	1.0913	2.2573	1.5490	3.6617	2.5964		1.5190
C10	2.2611	1.0918	1.0913	2.2519	2.2573	1.5490	3.6617	2.5964	1.5190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.458	H1	C9	C6	116.632
H1	C9	C10	119.095	H2	C10	H3	114.458
H2	C10	C6	116.632	H2	C10	C9	119.095
H3	C10	C6	117.254	H3	C10	C9	118.310
H4	C9	C6	117.254	H4	C9	C10	118.310
H5	C6	C8	114.097	H5	C6	C9	116.297
H5	C6	C10	116.297	C6	C8	N7	179.426
C6	C9	C10	60.638	C6	C10	C9	60.638
C8	C6	C9	120.282	C8	C6	C10	120.282
C9	C6	C10	58.723

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: BLYP/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
1	H	0.146
2	H	0.146
3	H	0.156
4	H	0.156
5	H	0.170
6	C	-0.169
7	N	-0.251
8	C	0.102
9	C	-0.228
10	C	-0.228

	x	y	z	Total
	-3.589	2.179	0.000	4.199
CHELPG
AIM
ESP

<r²>	117.498
(<r²>)^1/2	10.840

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)