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	hartrees
Energy at 0K	-210.088024
Energy at 298.15K	-210.093308
Nuclear repulsion energy	148.341645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3128	8.31
2	A'	3191	3059	1.15
3	A'	3165	3034	4.71
4	A'	2372	2274	32.65
5	A'	1517	1455	0.84
6	A'	1396	1338	0.68
7	A'	1237	1185	0.96
8	A'	1145	1098	0.53
9	A'	1063	1019	5.88
10	A'	988	947	27.51
11	A'	819	785	2.54
12	A'	766	734	3.64
13	A'	537	515	0.68
14	A'	214	205	3.70
15	A"	3249	3114	0.19
16	A"	3161	3030	13.03
17	A"	1474	1413	5.45
18	A"	1206	1156	0.81
19	A"	1111	1065	2.86
20	A"	1081	1036	7.38
21	A"	924	885	0.91
22	A"	836	801	9.63
23	A"	561	537	0.71
24	A"	217	208	2.14

Atom	x (Å)	y (Å)	z (Å)
H1	0.333	2.018	1.266
H2	0.333	2.018	-1.266
H3	-1.118	0.913	-1.256
H4	-1.118	0.913	1.256
H5	1.654	0.333	0.000
C6	0.578	0.216	0.000
N7	-0.229	-2.240	0.000
C8	0.134	-1.145	0.000
C9	-0.229	1.255	0.744
C10	-0.229	1.255	-0.744

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5324	3.1123	1.8237	2.4875	2.2160	4.4770	3.4129	1.0817	2.2225
H2	2.5324		1.8237	3.1123	2.4875	2.2160	4.4770	3.4129	2.2225	1.0817
H3	3.1123	1.8237		2.5118	3.0984	2.2227	3.5084	2.7176	2.2154	1.0812
H4	1.8237	3.1123	2.5118		3.0984	2.2227	3.5084	2.7176	1.0812	2.2154
H5	2.4875	2.4875	3.0984	3.0984		1.0828	3.1880	2.1199	2.2250	2.2250
C6	2.2160	2.2160	2.2227	2.2227	1.0828		2.5844	1.4314	1.5116	1.5116
N7	4.4770	4.4770	3.5084	3.5084	3.1880	2.5844		1.1530	3.5729	3.5729
C8	3.4129	3.4129	2.7176	2.7176	2.1199	1.4314	1.1530		2.5393	2.5393
C9	1.0817	2.2225	2.2154	1.0812	2.2250	1.5116	3.5729	2.5393		1.4885
C10	2.2225	1.0817	1.0812	2.2154	2.2250	1.5116	3.5729	2.5393	1.4885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.943	H1	C9	C6	116.429
H1	C9	C10	118.849	H2	C10	H3	114.943
H2	C10	C6	116.429	H2	C10	C9	118.849
H3	C10	C6	117.043	H3	C10	C9	118.243
H4	C9	C6	117.043	H4	C9	C10	118.243
H5	C6	C8	114.245	H5	C6	C9	117.142
H5	C6	C10	117.142	C6	C8	N7	179.651
C6	C9	C10	60.504	C6	C10	C9	60.504
C8	C6	C9	119.245	C8	C6	C10	119.245
C9	C6	C10	58.992

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B1B95/6-311G*

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	0.247
2	H	0.247
3	H	0.256
4	H	0.256
5	H	0.263
6	C	-0.293
7	N	-0.262
8	C	0.133
9	C	-0.423
10	C	-0.423

	x	y	z	Total
	0.866	4.141	0.000	4.230
CHELPG
AIM
ESP

	x	y	z
x	5.358	0.393	0.000
y	0.393	8.616	0.000
z	0.000	0.000	5.480

<r²>	113.181
(<r²>)^1/2	10.639

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)