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	hartrees
Energy at 0K	-208.818561
Energy at 298.15K	-208.824096
Nuclear repulsion energy	148.350964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3092	10.25
2	A'	3344	3045	0.83
3	A'	3298	3003	5.97
4	A'	2576	2345	49.08
5	A'	1629	1483	0.43
6	A'	1489	1356	1.38
7	A'	1297	1181	1.83
8	A'	1219	1110	1.12
9	A'	1169	1065	2.95
10	A'	1016	925	26.48
11	A'	859	782	3.70
12	A'	798	727	8.48
13	A'	576	524	0.59
14	A'	233	212	5.92
15	A"	3381	3079	0.30
16	A"	3291	2997	14.13
17	A"	1577	1436	2.82
18	A"	1290	1175	0.73
19	A"	1209	1101	0.54
20	A"	1188	1082	5.00
21	A"	1000	911	2.16
22	A"	881	803	10.11
23	A"	602	548	1.64
24	A"	236	215	3.93

Atom	x (Å)	y (Å)	z (Å)
H1	-1.770	1.030	1.264
H2	-1.770	1.030	-1.264
H3	-1.253	-0.715	-1.256
H4	-1.253	-0.715	1.256
H5	0.289	1.661	0.000
C6	0.000	0.622	0.000
N7	2.006	-1.014	0.000
C8	1.127	-0.292	0.000
C9	-1.254	0.236	0.746
C10	-1.254	0.236	-0.746

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5273	3.1086	1.8208	2.4969	2.2131	4.4768	3.4268	1.0794	2.2222
H2	2.5273		1.8208	3.1086	2.4969	2.2131	4.4768	3.4268	2.2222	1.0794
H3	3.1086	1.8208		2.5119	3.0989	2.2218	3.5058	2.7246	2.2168	1.0791
H4	1.8208	3.1086	2.5119		3.0989	2.2218	3.5058	2.7246	1.0791	2.2168
H5	2.4969	2.4969	3.0989	3.0989		1.0786	3.1797	2.1259	2.2293	2.2293
C6	2.2131	2.2131	2.2218	2.2218	1.0786		2.5891	1.4515	1.5098	1.5098
N7	4.4768	4.4768	3.5058	3.5058	3.1797	2.5891		1.1377	3.5710	3.5710
C8	3.4268	3.4268	2.7246	2.7246	2.1259	1.4515	1.1377		2.5511	2.5511
C9	1.0794	2.2222	2.2168	1.0791	2.2293	1.5098	3.5710	2.5511		1.4929
C10	2.2222	1.0794	1.0791	2.2168	2.2293	1.5098	3.5710	2.5511	1.4929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.031	H1	C9	C6	116.475
H1	C9	C10	118.630	H2	C10	H3	115.031
H2	C10	C6	116.475	H2	C10	C9	118.630
H3	C10	C6	117.260	H3	C10	C9	118.176
H4	C9	C6	117.260	H4	C9	C10	118.176
H5	C6	C8	113.516	H5	C6	C9	117.958
H5	C6	C10	117.958	C6	C8	N7	179.624
C6	C9	C10	60.371	C6	C10	C9	60.371
C8	C6	C9	118.955	C8	C6	C10	118.955
C9	C6	C10	59.258

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: HF/aug-cc-pVDZ

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	-0.321
2	H	-0.321
3	H	-0.334
4	H	-0.334
5	H	-0.321
6	C	0.908
7	N	-0.265
8	C	-0.628
9	C	0.808
10	C	0.808

	x	y	z	Total
	-3.845	2.493	0.000	4.582
CHELPG
AIM
ESP

<r²>	113.963
(<r²>)^1/2	10.675

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)