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	hartrees
Energy at 0K	-209.982391
Energy at 298.15K	-209.976556
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3128	7.15
2	A'	3183	3057	1.34
3	A'	3166	3040	4.23
4	A'	2360	2266	30.32
5	A'	1530	1469	0.62
6	A'	1399	1343	0.29
7	A'	1228	1179	1.41
8	A'	1150	1104	0.73
9	A'	1081	1038	4.88
10	A'	970	931	23.31
11	A'	821	788	1.98
12	A'	762	731	4.19
13	A'	532	511	0.68
14	A'	215	206	3.99
15	A"	3244	3115	0.19
16	A"	3163	3037	11.34
17	A"	1496	1436	2.42
18	A"	1215	1167	0.59
19	A"	1122	1077	1.46
20	A"	1096	1053	7.16
21	A"	909	873	0.04
22	A"	831	798	8.42
23	A"	553	531	1.00
24	A"	218	209	2.68

Atom	x (Å)	y (Å)	z (Å)
H1	-1.785	1.024	1.273
H2	-1.785	1.024	-1.273
H3	-1.264	-0.728	-1.263
H4	-1.264	-0.728	1.263
H5	0.270	1.671	0.000
C6	0.000	0.618	0.000
N7	2.036	-1.004	0.000
C8	1.129	-0.277	0.000
C9	-1.267	0.227	0.749
C10	-1.267	0.227	-0.749

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5467	3.1271	1.8286	2.5022	2.2298	4.5098	3.4361	1.0858	2.2345
H2	2.5467		1.8286	3.1271	2.5022	2.2298	4.5098	3.4361	2.2345	1.0858
H3	3.1271	1.8286		2.5269	3.1150	2.2374	3.5443	2.7432	2.2276	1.0852
H4	1.8286	3.1271	2.5269		3.1150	2.2374	3.5443	2.7432	1.0852	2.2276
H5	2.5022	2.5022	3.1150	3.1150		1.0867	3.2057	2.1292	2.2375	2.2375
C6	2.2298	2.2298	2.2374	2.2374	1.0867		2.6037	1.4411	1.5227	1.5227
N7	4.5098	4.5098	3.5443	3.5443	3.2057	2.6037		1.1626	3.6040	3.6040
C8	3.4361	3.4361	2.7432	2.7432	2.1292	1.4411	1.1626		2.5606	2.5606
C9	1.0858	2.2345	2.2276	1.0852	2.2375	1.5227	3.6040	2.5606		1.4977
C10	2.2345	1.0858	1.0852	2.2276	2.2375	1.5227	3.6040	2.5606	1.4977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.769	H1	C9	C6	116.477
H1	C9	C10	118.890	H2	C10	H3	114.769
H2	C10	C6	116.477	H2	C10	C9	118.890
H3	C10	C6	117.171	H3	C10	C9	118.296
H4	C9	C6	117.171	H4	C9	C10	118.296
H5	C6	C8	114.039	H5	C6	C9	117.066
H5	C6	C10	117.066	C6	C8	N7	179.723
C6	C9	C10	60.545	C6	C10	C9	60.545
C8	C6	C9	119.515	C8	C6	C10	119.515
C9	C6	C10	58.909

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: G3B3

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	CHELPG	ESP
1	H	0.173	0.112	0.151
2	H	0.173	0.112	0.151
3	H	0.185	0.122	0.166
4	H	0.185	0.122	0.166
5	H	0.195	0.129	0.172
6	C	-0.187	-0.143	-0.190
7	N	-0.473	-0.469	-0.450
8	C	0.343	0.380	0.368
9	C	-0.297	-0.183	-0.267
10	C	-0.297	-0.183	-0.267

	x	y	z	Total
	-3.563	2.234	0.000	4.205
CHELPG	-3.534	2.222	0.000	4.174
AIM
ESP	-3.550	2.238	0.000	4.196

<r²>	114.597
(<r²>)^1/2	10.705

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)