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	hartrees
Energy at 0K	-227.376785
Energy at 298.15K	-227.383731
Nuclear repulsion energy	153.213795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3364	3.14
2	A'	2980	2973	31.97
3	A'	2953	2946	8.65
4	A'	2252	2247	11.04
5	A'	1673	1669	29.47
6	A'	1470	1466	4.69
7	A'	1445	1441	2.49
8	A'	1354	1350	14.82
9	A'	1271	1267	1.16
10	A'	1072	1069	6.64
11	A'	936	934	65.76
12	A'	918	916	0.07
13	A'	807	805	233.99
14	A'	505	504	3.69
15	A'	363	362	7.09
16	A'	159	159	6.07
17	A"	3450	3441	1.32
18	A"	3021	3013	31.45
19	A"	2981	2973	2.87
20	A"	1371	1367	0.35
21	A"	1283	1280	0.82
22	A"	1144	1141	0.05
23	A"	953	951	0.45
24	A"	744	742	1.67
25	A"	377	376	0.02
26	A"	315	314	46.65
27	A"	100	100	1.49

Atom	x (Å)	y (Å)	z (Å)
H1	2.570	-0.098	0.824
H2	2.570	-0.098	-0.824
N3	2.238	-0.608	0.000
H4	0.471	-1.297	0.882
H5	0.471	-1.297	-0.882
C6	0.776	-0.716	0.000
H7	0.291	1.241	0.884
H8	0.291	1.241	-0.884
C9	0.000	0.651	0.000
N10	-2.607	0.295	0.000
C11	-1.457	0.481	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6475	1.0238	2.4180	2.9584	2.0685	2.6447	3.1478	2.8012	5.2575	4.1514
H2	1.6475		1.0238	2.9584	2.4180	2.0685	3.1478	2.6447	2.8012	5.2575	4.1514
N3	1.0238	1.0238		2.0919	2.0919	1.4663	2.8273	2.8273	2.5680	4.9290	3.8525
H4	2.4180	2.9584	2.0919		1.7635	1.0995	2.5450	3.0978	2.1897	3.5764	2.7674
H5	2.9584	2.4180	2.0919	1.7635		1.0995	3.0978	2.5450	2.1897	3.5764	2.7674
C6	2.0685	2.0685	1.4663	1.0995	1.0995		2.2016	2.2016	1.5714	3.5311	2.5335
H7	2.6447	3.1478	2.8273	2.5450	3.0978	2.2016		1.7687	1.1025	3.1744	2.1013
H8	3.1478	2.6447	2.8273	3.0978	2.5450	2.2016	1.7687		1.1025	3.1744	2.1013
C9	2.8012	2.8012	2.5680	2.1897	2.1897	1.5714	1.1025	1.1025		2.6313	1.4668
N10	5.2575	5.2575	4.9290	3.5764	3.5764	3.5311	3.1744	3.1744	2.6313		1.1652
C11	4.1514	4.1514	3.8525	2.7674	2.7674	2.5335	2.1013	2.1013	1.4668	1.1652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.150	H1	N3	C6	111.096
H2	N3	C6	111.096	N3	C6	H4	108.387
N3	C6	H5	108.387	N3	C6	C9	115.383
H4	C6	H5	106.637	H4	C6	C9	108.851
H5	C6	C9	108.851	C6	C9	H7	109.596
C6	C9	H8	109.596	C6	C9	C11	112.958
H7	C9	H8	106.667	H7	C9	C11	108.912
H8	C9	C11	108.912	C9	C11	N10	177.459

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)

using model chemistry: BLYP/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	0.299
2	H	0.299
3	N	-0.668
4	H	0.221
5	H	0.221
6	C	-0.265
7	H	0.226
8	H	0.226
9	C	-0.443
10	N	-0.194
11	C	0.076

	x	y	z	Total
	3.728	1.450	0.000	4.000
CHELPG
AIM
ESP

<r²>	155.417
(<r²>)^1/2	12.467

All results from a given calculation for C3H6N2 (3-Aminopropionitrile)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)