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	hartrees
Energy at 0K	-210.101555
Energy at 298.15K	-210.106840
Nuclear repulsion energy	147.979543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3128	8.41
2	A'	3177	3058	1.22
3	A'	3152	3035	4.89
4	A'	2359	2271	33.91
5	A'	1515	1458	0.88
6	A'	1395	1343	0.68
7	A'	1231	1185	0.96
8	A'	1146	1104	0.61
9	A'	1063	1024	6.78
10	A'	979	943	27.34
11	A'	820	789	2.39
12	A'	765	736	4.46
13	A'	538	518	0.79
14	A'	215	207	3.74
15	A"	3234	3114	0.19
16	A"	3148	3031	13.40
17	A"	1475	1420	5.81
18	A"	1208	1163	0.86
19	A"	1112	1071	2.54
20	A"	1082	1042	8.35
21	A"	913	879	0.40
22	A"	835	804	10.48
23	A"	561	540	0.79
24	A"	218	210	2.16

Atom	x (Å)	y (Å)	z (Å)
H1	-1.778	1.018	1.270
H2	-1.778	1.018	-1.270
H3	-1.254	-0.731	-1.259
H4	-1.254	-0.731	1.259
H5	0.266	1.667	0.000
C6	0.000	0.615	0.000
N7	2.025	-0.996	0.000
C8	1.124	-0.273	0.000
C9	-1.260	0.223	0.746
C10	-1.260	0.223	-0.746

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5400	3.1198	1.8268	2.4925	2.2221	4.4875	3.4214	1.0840	2.2284
H2	2.5400		1.8268	3.1198	2.4925	2.2221	4.4875	3.4214	2.2284	1.0840
H3	3.1198	1.8268		2.5181	3.1060	2.2293	3.5223	2.7292	2.2208	1.0834
H4	1.8268	3.1198	2.5181		3.1060	2.2293	3.5223	2.7292	1.0834	2.2208
H5	2.4925	2.4925	3.1060	3.1060		1.0851	3.1918	2.1220	2.2299	2.2299
C6	2.2221	2.2221	2.2293	2.2293	1.0851		2.5880	1.4330	1.5164	1.5164
N7	4.4875	4.4875	3.5223	3.5223	3.1918	2.5880		1.1549	3.5832	3.5832
C8	3.4214	3.4214	2.7292	2.7292	2.1220	1.4330	1.1549		2.5476	2.5476
C9	1.0840	2.2284	2.2208	1.0834	2.2299	1.5164	3.5832	2.5476		1.4925
C10	2.2284	1.0840	1.0834	2.2208	2.2299	1.5164	3.5832	2.5476	1.4925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.879	H1	C9	C6	116.427
H1	C9	C10	118.892	H2	C10	H3	114.879
H2	C10	C6	116.427	H2	C10	C9	118.892
H3	C10	C6	117.092	H3	C10	C9	118.250
H4	C9	C6	117.092	H4	C9	C10	118.250
H5	C6	C8	114.142	H5	C6	C9	117.029
H5	C6	C10	117.029	C6	C8	N7	179.614
C6	C9	C10	60.521	C6	C10	C9	60.521
C8	C6	C9	119.453	C8	C6	C10	119.453
C9	C6	C10	58.958

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B3PW91/6-311G*

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	0.249
2	H	0.249
3	H	0.258
4	H	0.258
5	H	0.266
6	C	-0.292
7	N	-0.279
8	C	0.146
9	C	-0.427
10	C	-0.427

	x	y	z	Total
	-3.624	2.273	0.000	4.278
CHELPG
AIM
ESP

<r²>	113.808
(<r²>)^1/2	10.668

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)