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	hartrees
Energy at 0K	-208.953809
Energy at 298.15K	-208.958982
Nuclear repulsion energy	148.388008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3146	0.06
2	A'	3113	3063	0.05
3	A'	3097	3047	0.74
4	A'	2316	2279	33.13
5	A'	1438	1415	0.98
6	A'	1343	1321	1.40
7	A'	1205	1186	0.55
8	A'	1100	1083	0.24
9	A'	1019	1003	4.81
10	A'	980	964	25.80
11	A'	801	788	2.00
12	A'	745	733	1.37
13	A'	524	516	0.27
14	A'	204	201	3.82
15	A"	3185	3134	0.23
16	A"	3094	3045	3.46
17	A"	1391	1368	7.39
18	A"	1150	1131	0.57
19	A"	1059	1042	1.85
20	A"	1034	1017	7.21
21	A"	906	891	0.59
22	A"	804	791	7.89
23	A"	548	539	0.61
24	A"	210	206	2.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.331	2.021	1.271
H2	0.331	2.021	-1.271
H3	-1.125	0.893	-1.258
H4	-1.125	0.893	1.258
H5	1.667	0.339	0.000
C6	0.580	0.216	0.000
N7	-0.231	-2.236	0.000
C8	0.138	-1.132	0.000
C9	-0.231	1.248	0.742
C10	-0.231	1.248	-0.742

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5425	3.1288	1.8418	2.4959	2.2219	4.4779	3.4054	1.0920	2.2284
H2	2.5425		1.8418	3.1288	2.4959	2.2219	4.4779	3.4054	2.2284	1.0920
H3	3.1288	1.8418		2.5160	3.1115	2.2240	3.4885	2.6979	2.2195	1.0919
H4	1.8418	3.1288	2.5160		3.1115	2.2240	3.4885	2.6979	1.0919	2.2195
H5	2.4959	2.4959	3.1115	3.1115		1.0940	3.1984	2.1216	2.2310	2.2310
C6	2.2219	2.2219	2.2240	2.2240	1.0940		2.5821	1.4185	1.5078	1.5078
N7	4.4779	4.4779	3.4885	3.4885	3.1984	2.5821		1.1635	3.5623	3.5623
C8	3.4054	3.4054	2.6979	2.6979	2.1216	1.4185	1.1635		2.5208	2.5208
C9	1.0920	2.2284	2.2195	1.0919	2.2310	1.5078	3.5623	2.5208		1.4840
C10	2.2284	1.0920	1.0919	2.2195	2.2310	1.5078	3.5623	2.5208	1.4840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.995	H1	C9	C6	116.532
H1	C9	C10	118.991	H2	C10	H3	114.995
H2	C10	C6	116.532	H2	C10	C9	118.991
H3	C10	C6	116.719	H3	C10	C9	118.201
H4	C9	C6	116.719	H4	C9	C10	118.201
H5	C6	C8	114.598	H5	C6	C9	117.185
H5	C6	C10	117.185	C6	C8	N7	179.642
C6	C9	C10	60.520	C6	C10	C9	60.520
C8	C6	C9	118.920	C8	C6	C10	118.920
C9	C6	C10	58.960

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: LSDA/6-31G(2df,p)

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	0.166
2	H	0.166
3	H	0.179
4	H	0.179
5	H	0.172
6	C	-0.160
7	N	-0.308
8	C	0.247
9	C	-0.321
10	C	-0.321

	x	y	z	Total
	0.875	4.122	0.000	4.214
CHELPG
AIM
ESP

	x	y	z
x	5.456	0.443	0.000
y	0.443	8.762	0.000
z	0.000	0.000	5.512

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)