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	hartrees
Energy at 0K	-227.407389
Energy at 298.15K	-227.414448
Nuclear repulsion energy	155.118622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3379	1.42
2	A'	3059	2942	24.30
3	A'	3042	2925	1.78
4	A'	2359	2269	15.63
5	A'	1660	1596	25.44
6	A'	1492	1434	4.48
7	A'	1458	1402	4.00
8	A'	1386	1333	14.39
9	A'	1292	1242	0.68
10	A'	1121	1078	15.31
11	A'	1010	971	40.81
12	A'	958	922	4.26
13	A'	809	778	201.79
14	A'	528	508	1.87
15	A'	376	361	6.50
16	A'	163	156	6.78
17	A"	3598	3460	1.93
18	A"	3106	2987	17.28
19	A"	3078	2959	0.00
20	A"	1386	1333	0.03
21	A"	1301	1251	0.35
22	A"	1155	1111	0.00
23	A"	966	929	0.31
24	A"	758	728	2.42
25	A"	390	375	0.10
26	A"	304	292	38.98
27	A"	105	101	2.41

Atom	x (Å)	y (Å)	z (Å)
H1	2.545	-0.073	0.817
H2	2.545	-0.073	-0.817
N3	2.213	-0.571	0.000
H4	0.471	-1.278	0.874
H5	0.471	-1.278	-0.874
C6	0.772	-0.697	0.000
H7	0.273	1.230	0.879
H8	0.273	1.230	-0.879
C9	0.000	0.640	0.000
N10	-2.579	0.267	0.000
C11	-1.442	0.453	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6330	1.0123	2.3994	2.9346	2.0492	2.6196	3.1199	2.7662	5.1995	4.1040
H2	1.6330		1.0123	2.9346	2.3994	2.0492	3.1199	2.6196	2.7662	5.1995	4.1040
N3	1.0123	1.0123		2.0735	2.0735	1.4464	2.7892	2.7892	2.5228	4.8646	3.7962
H4	2.3994	2.9346	2.0735		1.7479	1.0916	2.5158	3.0664	2.1596	3.5286	2.7239
H5	2.9346	2.3994	2.0735	1.7479		1.0916	3.0664	2.5158	2.1596	3.5286	2.7239
C6	2.0492	2.0492	1.4464	1.0916	1.0916		2.1765	2.1765	1.5443	3.4870	2.4955
H7	2.6196	3.1199	2.7892	2.5158	3.0664	2.1765		1.7586	1.0936	3.1359	2.0787
H8	3.1199	2.6196	2.7892	3.0664	2.5158	2.1765	1.7586		1.0936	3.1359	2.0787
C9	2.7662	2.7662	2.5228	2.1596	2.1596	1.5443	1.0936	1.0936		2.6055	1.4545
N10	5.1995	5.1995	4.8646	3.5286	3.5286	3.4870	3.1359	3.1359	2.6055		1.1513
C11	4.1040	4.1040	3.7962	2.7239	2.7239	2.4955	2.0787	2.0787	1.4545	1.1513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.529	H1	N3	C6	111.690
H2	N3	C6	111.690	N3	C6	H4	108.754
N3	C6	H5	108.754	N3	C6	C9	114.987
H4	C6	H5	106.371	H4	C6	C9	108.816
H5	C6	C9	108.816	C6	C9	H7	110.013
C6	C9	H8	110.013	C6	C9	C11	112.607
H7	C9	H8	107.032	H7	C9	C11	108.501
H8	C9	C11	108.501	C9	C11	N10	178.124

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

using model chemistry: B3PW91/cc-pVTZ

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	0.127
2	H	0.127
3	N	-0.303
4	H	0.107
5	H	0.107
6	C	-0.067
7	H	0.114
8	H	0.114
9	C	-0.153
10	N	-0.077
11	C	-0.096

<r²>	151.662
(<r²>)^1/2	12.315

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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