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	hartrees
Energy at 0K	-210.064555
Energy at 298.15K	-210.069664
Nuclear repulsion energy	146.031147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3152	7.29
2	A'	3093	3077	1.23
3	A'	3075	3059	4.98
4	A'	2237	2225	38.59
5	A'	1466	1458	0.93
6	A'	1336	1329	0.23
7	A'	1174	1167	0.89
8	A'	1105	1099	0.56
9	A'	1032	1026	7.82
10	A'	922	917	23.22
11	A'	793	788	1.97
12	A'	729	725	5.33
13	A'	508	505	1.31
14	A'	206	205	3.60
15	A"	3155	3139	0.16
16	A"	3073	3057	13.63
17	A"	1439	1431	2.30
18	A"	1168	1162	0.84
19	A"	1072	1067	1.93
20	A"	1047	1042	7.87
21	A"	851	847	0.23
22	A"	791	786	8.91
23	A"	526	524	0.36
24	A"	208	207	2.22

Atom	x (Å)	y (Å)	z (Å)
H1	-1.799	1.027	1.284
H2	-1.799	1.027	-1.284
H3	-1.277	-0.738	-1.272
H4	-1.277	-0.738	1.272
H5	0.266	1.679	0.000
C6	0.000	0.618	0.000
N7	2.062	-1.002	0.000
C8	1.139	-0.273	0.000
C9	-1.282	0.224	0.756
C10	-1.282	0.224	-0.756

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5679	3.1502	1.8416	2.5178	2.2481	4.5474	3.4601	1.0924	2.2526
H2	2.5679		1.8416	3.1502	2.5178	2.2481	4.5474	3.4601	2.2526	1.0924
H3	3.1502	1.8416		2.5436	3.1371	2.2557	3.5826	2.7689	2.2441	1.0918
H4	1.8416	3.1502	2.5436		3.1371	2.2557	3.5826	2.7689	1.0918	2.2441
H5	2.5178	2.5178	3.1371	3.1371		1.0936	3.2271	2.1385	2.2549	2.2549
C6	2.2481	2.2481	2.2557	2.2557	1.0936		2.6226	1.4461	1.5393	1.5393
N7	4.5474	4.5474	3.5826	3.5826	3.2271	2.6226		1.1765	3.6407	3.6407
C8	3.4601	3.4601	2.7689	2.7689	2.1385	1.4461	1.1765		2.5837	2.5837
C9	1.0924	2.2526	2.2441	1.0918	2.2549	1.5393	3.6407	2.5837		1.5113
C10	2.2526	1.0924	1.0918	2.2441	2.2549	1.5393	3.6407	2.5837	1.5113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.955	H1	C9	C6	116.319
H1	C9	C10	118.924	H2	C10	H3	114.955
H2	C10	C6	116.319	H2	C10	C9	118.924
H3	C10	C6	117.013	H3	C10	C9	118.216
H4	C9	C6	117.013	H4	C9	C10	118.216
H5	C6	C8	113.990	H5	C6	C9	116.823
H5	C6	C10	116.823	C6	C8	N7	179.798
C6	C9	C10	60.601	C6	C10	C9	60.601
C8	C6	C9	119.830	C8	C6	C10	119.830
C9	C6	C10	58.797

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: BLYP/6-31+G**

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	0.159
2	H	0.159
3	H	0.167
4	H	0.167
5	H	0.172
6	C	0.106
7	N	-0.524
8	C	0.193
9	C	-0.300
10	C	-0.300

	x	y	z	Total
	-3.786	2.338	0.000	4.450
CHELPG
AIM
ESP

<r²>	117.113
(<r²>)^1/2	10.822

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)