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	hartrees
Energy at 0K	-227.252752
Energy at 298.15K	-227.259502
Nuclear repulsion energy	153.911332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3480	7.76
2	A'	3075	2945	37.83
3	A'	3059	2930	1.24
4	A'	2318	2220	18.07
5	A'	1706	1633	40.95
6	A'	1532	1467	6.87
7	A'	1509	1445	6.70
8	A'	1413	1353	15.81
9	A'	1328	1272	2.52
10	A'	1158	1109	54.33
11	A'	996	954	26.31
12	A'	972	931	4.25
13	A'	525	503	5.97
14	A'	407	390	136.52
15	A'	340	326	307.69
16	A'	164	157	2.69
17	A"	3762	3603	9.92
18	A"	3134	3001	28.34
19	A"	3104	2973	0.01
20	A"	1392	1333	0.32
21	A"	1315	1259	0.22
22	A"	1176	1126	0.96
23	A"	968	927	0.79
24	A"	773	740	5.10
25	A"	386	370	0.00
26	A"	290	278	32.76
27	A"	104	100	1.32

Atom	x (Å)	y (Å)	z (Å)
H1	2.665	-0.292	0.852
H2	2.665	-0.292	-0.852
N3	2.205	-0.567	0.000
H4	0.464	-1.283	0.878
H5	0.464	-1.283	-0.878
C6	0.773	-0.705	0.000
H7	0.297	1.235	0.882
H8	0.297	1.235	-0.882
C9	0.000	0.653	0.000
N10	-2.605	0.294	0.000
C11	-1.448	0.483	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.7039	1.0065	2.4145	2.9701	2.1159	2.8179	3.3084	2.9532	5.3709	4.2711
H2	1.7039		1.0065	2.9701	2.4145	2.1159	3.3084	2.8179	2.9532	5.3709	4.2711
N3	1.0065	1.0065		2.0776	2.0776	1.4388	2.7686	2.7686	2.5198	4.8868	3.8006
H4	2.4145	2.9701	2.0776		1.7557	1.0958	2.5240	3.0768	2.1756	3.5605	2.7464
H5	2.9701	2.4145	2.0776	1.7557		1.0958	3.0768	2.5240	2.1756	3.5605	2.7464
C6	2.1159	2.1159	1.4388	1.0958	1.0958		2.1835	2.1835	1.5621	3.5228	2.5182
H7	2.8179	3.3084	2.7686	2.5240	3.0768	2.1835		1.7635	1.0978	3.1760	2.0949
H8	3.3084	2.8179	2.7686	3.0768	2.5240	2.1835	1.7635		1.0978	3.1760	2.0949
C9	2.9532	2.9532	2.5198	2.1756	2.1756	1.5621	1.0978	1.0978		2.6298	1.4577
N10	5.3709	5.3709	4.8868	3.5605	3.5605	3.5228	3.1760	3.1760	2.6298		1.1727
C11	4.2711	4.2711	3.8006	2.7464	2.7464	2.5182	2.0949	2.0949	1.4577	1.1727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	115.650	H1	N3	C6	118.765
H2	N3	C6	118.765	N3	C6	H4	109.359
N3	C6	H5	109.359	N3	C6	C9	114.153
H4	C6	H5	106.466	H4	C6	C9	108.609
H5	C6	C9	108.609	C6	C9	H7	109.101
C6	C9	H8	109.101	C6	C9	C11	112.957
H7	C9	H8	106.871	H7	C9	C11	109.314
H8	C9	C11	109.314	C9	C11	N10	177.452

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

using model chemistry: B3PW91/6-31G

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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Number	Element	Mulliken
1	H	0.315
2	H	0.315
3	N	-0.753
4	H	0.190
5	H	0.190
6	C	-0.149
7	H	0.208
8	H	0.208
9	C	-0.366
10	N	-0.310
11	C	0.150

	x	y	z	Total
	4.322	1.064	0.000	4.451
CHELPG
AIM
ESP

<r²>	153.976
(<r²>)^1/2	12.409

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

using model chemistry: B3PW91/6-31G

States and conformations

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