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	hartrees
Energy at 0K	-210.154064
Energy at 298.15K	-210.159310
Nuclear repulsion energy	147.245793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3134	5.12
2	A'	3179	3065	0.60
3	A'	3155	3042	3.91
4	A'	2343	2259	41.68
5	A'	1513	1459	0.78
6	A'	1384	1335	0.30
7	A'	1218	1174	1.14
8	A'	1140	1099	0.63
9	A'	1071	1032	6.85
10	A'	960	926	26.44
11	A'	816	787	2.38
12	A'	756	729	5.58
13	A'	528	509	0.98
14	A'	213	205	4.04
15	A"	3237	3121	0.20
16	A"	3152	3039	10.66
17	A"	1477	1424	3.19
18	A"	1203	1160	0.84
19	A"	1112	1073	1.13
20	A"	1089	1050	8.80
21	A"	900	868	0.12
22	A"	827	797	10.29
23	A"	549	529	0.61
24	A"	216	208	2.52

Atom	x (Å)	y (Å)	z (Å)
H1	-1.783	1.027	1.274
H2	-1.783	1.027	-1.274
H3	-1.266	-0.728	-1.262
H4	-1.266	-0.728	1.262
H5	0.273	1.668	0.000
C6	0.000	0.617	0.000
N7	2.038	-1.005	0.000
C8	1.129	-0.278	0.000
C9	-1.268	0.228	0.750
C10	-1.268	0.228	-0.750

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5477	3.1268	1.8296	2.5020	2.2295	4.5114	3.4365	1.0853	2.2355
H2	2.5477		1.8296	3.1268	2.5020	2.2295	4.5114	3.4365	2.2355	1.0853
H3	3.1268	1.8296		2.5237	3.1148	2.2369	3.5477	2.7447	2.2273	1.0849
H4	1.8296	3.1268	2.5237		3.1148	2.2369	3.5477	2.7447	1.0849	2.2273
H5	2.5020	2.5020	3.1148	3.1148		1.0863	3.2037	2.1270	2.2380	2.2380
C6	2.2295	2.2295	2.2369	2.2369	1.0863		2.6045	1.4412	1.5234	1.5234
N7	4.5114	4.5114	3.5477	3.5477	3.2037	2.6045		1.1634	3.6073	3.6073
C8	3.4365	3.4365	2.7447	2.7447	2.1270	1.4412	1.1634		2.5625	2.5625
C9	1.0853	2.2355	2.2273	1.0849	2.2380	1.5234	3.6073	2.5625		1.4993
C10	2.2355	1.0853	1.0849	2.2273	2.2380	1.5234	3.6073	2.5625	1.4993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.924	H1	C9	C6	116.432
H1	C9	C10	118.880	H2	C10	H3	114.924
H2	C10	C6	116.432	H2	C10	C9	118.880
H3	C10	C6	117.111	H3	C10	C9	118.173
H4	C9	C6	117.111	H4	C9	C10	118.173
H5	C6	C8	113.870	H5	C6	C9	117.108
H5	C6	C10	117.108	C6	C8	N7	179.746
C6	C9	C10	60.522	C6	C10	C9	60.522
C8	C6	C9	119.598	C8	C6	C10	119.598
C9	C6	C10	58.957

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B3LYP/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	ESP
1	H	0.164	0.152
2	H	0.164	0.152
3	H	0.172	0.167
4	H	0.172	0.167
5	H	0.182	0.171
6	C	0.112	-0.185
7	N	-0.518	-0.486
8	C	0.158	0.398
9	C	-0.303	-0.268
10	C	-0.303	-0.268

	x	y	z	Total
	-3.782	2.378	0.000	4.467
CHELPG
AIM
ESP	-3.741	2.372	0.000	4.429

	x	y	z
x	8.858	-1.475	0.000
y	-1.475	6.514	0.000
z	0.000	0.000	6.082

<r²>	115.330
(<r²>)^1/2	10.739

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)